Mercurial > repos > deepakjadmin > mayatool3_test2

annotate data/SampleFPBin.sdf @ 0:4816e4a8ae95 draft default tip

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author deepakjadmin
date Wed, 20 Jan 2016 09:23:18 -0500
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deepakjadmin
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deepakjadmin
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209 M END
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deepakjadmin
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210 > <Name>
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deepakjadmin
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diff changeset
211 Rolapitant
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deepakjadmin
parents:
diff changeset
212
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deepakjadmin
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213 > <MolecularFormula>
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deepakjadmin
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214 C25H26F6N2O2
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deepakjadmin
parents:
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215
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deepakjadmin
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216 > <MolecularWeight>
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deepakjadmin
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217 500.48
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deepakjadmin
parents:
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218
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deepakjadmin
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219 > <ExactMass>
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deepakjadmin
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220 500.1898
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deepakjadmin
parents:
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221
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deepakjadmin
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222 > <HeavyAtoms>
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deepakjadmin
parents:
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223 35
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deepakjadmin
parents:
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224
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deepakjadmin
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225 > <Rings>
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deepakjadmin
parents:
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226 4
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deepakjadmin
parents:
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227
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deepakjadmin
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228 > <AromaticRings>
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deepakjadmin
parents:
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229 2
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deepakjadmin
parents:
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230
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deepakjadmin
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231 > <MolecularVolume>
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deepakjadmin
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232 427.34
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deepakjadmin
parents:
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233
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deepakjadmin
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234 > <RotatableBonds>
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deepakjadmin
parents:
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235 7
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deepakjadmin
parents:
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236
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deepakjadmin
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237 > <HydrogenBondDonors>
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deepakjadmin
parents:
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238 2
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deepakjadmin
parents:
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239
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deepakjadmin
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240 > <HydrogenBondAcceptors>
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deepakjadmin
parents:
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241 4
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deepakjadmin
parents:
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242
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deepakjadmin
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243 > <SLogP>
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deepakjadmin
parents:
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deepakjadmin
parents:
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245
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deepakjadmin
parents:
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246 > <SMR>
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parents:
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247 117.77
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deepakjadmin
parents:
diff changeset
248
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deepakjadmin
parents:
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249 > <TPSA>
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deepakjadmin
parents:
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250 50.36
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deepakjadmin
parents:
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251
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deepakjadmin
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252 > <Fsp3Carbons>
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deepakjadmin
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253 0.48
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deepakjadmin
parents:
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254
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deepakjadmin
parents:
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255 > <Sp3Carbons>
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parents:
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deepakjadmin
parents:
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257
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deepakjadmin
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258 > <MolecularComplexity>
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deepakjadmin
parents:
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259 67
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deepakjadmin
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260
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deepakjadmin
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261 > <PathLengthFingerprints>
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deepakjadmin
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262 FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;BinaryString;Ascending;0100001000000100000000100100101010010010000000011001001101000000011000001110000000001000001101000000000010010000000000000001000110001001000110000001100000000011000000000000000010000010000000101000001010000101000000000011000000000000010000000000000000000010000001000100000010000000101010100010000100001100000100001000000010000000000000010001000110010010000000010001000110000100000000000000100001000101000000000000101010101000100100000111000010000000000010000000000000100000011000001011000000000100000000010000000001100000011000010000010000001001000000100100000010101000011000001010010000000000000000000010000000000000011000100001000000010000000010000010000000000100100001001001001000001010010000000001100000001000010010000000000000000101000000011000000000101000000010000110000000110000000000000001100000000000000000000100000000001010100000000001111010010000000100000101010010001000000000000000000000000000001000000000001010000010010000000000001000000101000100000000011000000000000000000000000001000010111100000000000000000011
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deepakjadmin
parents:
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263
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deepakjadmin
parents:
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264 $$$$
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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339 M END
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deepakjadmin
parents:
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340 > <Name>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
341 Tozasertib
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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342
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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343 > <MolecularFormula>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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345
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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348
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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deepakjadmin
parents:
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351
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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354
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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355 > <Rings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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356 5
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deepakjadmin
parents:
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357
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deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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359 3
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deepakjadmin
parents:
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360
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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361 > <MolecularVolume>
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deepakjadmin
parents:
diff changeset
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deepakjadmin
parents:
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363
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deepakjadmin
parents:
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4816e4a8ae95 Uploaded
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parents:
diff changeset
365 7
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deepakjadmin
parents:
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366
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deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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368 3
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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369
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deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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371 9
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deepakjadmin
parents:
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deepakjadmin
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parents:
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deepakjadmin
parents:
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375
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deepakjadmin
parents:
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376 > <SMR>
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parents:
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deepakjadmin
parents:
diff changeset
378
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deepakjadmin
parents:
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379 > <TPSA>
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parents:
diff changeset
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deepakjadmin
parents:
diff changeset
381
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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deepakjadmin
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deepakjadmin
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deepakjadmin
parents:
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754 M END
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deepakjadmin
parents:
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755 > <Name>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
756 Ertapenem
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deepakjadmin
parents:
diff changeset
757
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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758 > <MolecularFormula>
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deepakjadmin
parents:
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759 C22H25N3O7S
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deepakjadmin
parents:
diff changeset
760
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deepakjadmin
parents:
diff changeset
761 > <MolecularWeight>
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deepakjadmin
parents:
diff changeset
762 475.51
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deepakjadmin
parents:
diff changeset
763
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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764 > <ExactMass>
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deepakjadmin
parents:
diff changeset
765 475.1413
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deepakjadmin
parents:
diff changeset
766
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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767 > <HeavyAtoms>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
768 33
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
769
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
770 > <Rings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
771 4
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
772
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deepakjadmin
parents:
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773 > <AromaticRings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
774 1
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deepakjadmin
parents:
diff changeset
775
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deepakjadmin
parents:
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776 > <MolecularVolume>
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deepakjadmin
parents:
diff changeset
777 420.74
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deepakjadmin
parents:
diff changeset
778
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deepakjadmin
parents:
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779 > <RotatableBonds>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
780 7
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deepakjadmin
parents:
diff changeset
781
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deepakjadmin
parents:
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782 > <HydrogenBondDonors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
783 5
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deepakjadmin
parents:
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784
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deepakjadmin
parents:
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785 > <HydrogenBondAcceptors>
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deepakjadmin
parents:
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deepakjadmin
parents:
diff changeset
787
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deepakjadmin
parents:
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788 > <SLogP>
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deepakjadmin
parents:
diff changeset
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deepakjadmin
parents:
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790
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deepakjadmin
parents:
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791 > <SMR>
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deepakjadmin
parents:
diff changeset
792 121.99
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deepakjadmin
parents:
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793
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deepakjadmin
parents:
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794 > <TPSA>
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deepakjadmin
parents:
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deepakjadmin
parents:
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796
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deepakjadmin
parents:
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797 > <Fsp3Carbons>
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deepakjadmin
parents:
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deepakjadmin
parents:
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799
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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800 > <Sp3Carbons>
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deepakjadmin
parents:
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801 10
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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802
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deepakjadmin
parents:
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803 > <MolecularComplexity>
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deepakjadmin
parents:
diff changeset
804 70
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deepakjadmin
parents:
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805
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deepakjadmin
parents:
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806 > <PathLengthFingerprints>
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deepakjadmin
parents:
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807 FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;BinaryString;Ascending;1001001010011000000010100100001100010010000100010000001001001000000000000110000000101010001000000100010010000001100111001000000010011001000100001101100000000011001000000101000000110000000010111101000100100100000101110011001111111000000011000000010111000110000001010110010001000000101001100010001010000000000110010110010011000000100000011011110001010010001000000011000101000110000100000001010000010000001000010100000100110000001010100111010000000000000010010000000011100000001000001000110000000110000000100000101000100000010011110010001000001000100000110100100001000101001000000100000001000100000010000010000100001000100100100001000010100000010010110000000000000110100100001000000100001010110011001010101000110000010000001010000100010111100111111101000000101001000000000000000000100000001100010000000000100000000000000000000010011010000010000000100000011000100100010111000010001100011000000010100001010110001010100000001100000111110000000001100010001010101101001010001000000001000010000000100001100111011000011000000101000001
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
parents:
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862 M END
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deepakjadmin
parents:
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863 > <Name>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
864 Reboxetine
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deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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866 > <MolecularFormula>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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870 313.39
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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871
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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874
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deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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880
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deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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deepakjadmin
parents:
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883
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deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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886
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deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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889
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deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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891 1
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deepakjadmin
parents:
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deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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894 4
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deepakjadmin
parents:
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deepakjadmin
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4816e4a8ae95 Uploaded
deepakjadmin
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deepakjadmin
parents:
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898
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deepakjadmin
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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901
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deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
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deepakjadmin
parents:
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deepakjadmin
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deepakjadmin
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deepakjadmin
parents:
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deepakjadmin
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4816e4a8ae95 Uploaded
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deepakjadmin
parents:
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
parents:
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974 M END
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deepakjadmin
parents:
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975 > <Name>
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deepakjadmin
parents:
diff changeset
976 Vernakalant
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deepakjadmin
parents:
diff changeset
977
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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978 > <MolecularFormula>
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deepakjadmin
parents:
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979 C20H31NO4
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deepakjadmin
parents:
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980
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deepakjadmin
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981 > <MolecularWeight>
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deepakjadmin
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982 349.46
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deepakjadmin
parents:
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983
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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984 > <ExactMass>
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deepakjadmin
parents:
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985 349.2253
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deepakjadmin
parents:
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986
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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987 > <HeavyAtoms>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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988 25
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deepakjadmin
parents:
diff changeset
989
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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990 > <Rings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
991 3
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
992
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
993 > <AromaticRings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
994 1
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
995
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
996 > <MolecularVolume>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
997 344.82
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deepakjadmin
parents:
diff changeset
998
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
999 > <RotatableBonds>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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1000 7
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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1001
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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1002 > <HydrogenBondDonors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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1003 1
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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1004
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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1005 > <HydrogenBondAcceptors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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1006 5
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1007
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deepakjadmin
parents:
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1008 > <SLogP>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1009 4.35
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deepakjadmin
parents:
diff changeset
1010
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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1011 > <SMR>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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1012 100.45
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deepakjadmin
parents:
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1013
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deepakjadmin
parents:
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1014 > <TPSA>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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1015 51.16
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deepakjadmin
parents:
diff changeset
1016
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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1017 > <Fsp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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1018 0.70
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deepakjadmin
parents:
diff changeset
1019
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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1020 > <Sp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1021 14
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deepakjadmin
parents:
diff changeset
1022
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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1023 > <MolecularComplexity>
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deepakjadmin
parents:
diff changeset
1024 58
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deepakjadmin
parents:
diff changeset
1025
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deepakjadmin
parents:
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1026 > <PathLengthFingerprints>
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deepakjadmin
parents:
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1027 FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;BinaryString;Ascending;1000000000000100000000000010001000010010000000010000001001000000000000001010000000000000001001000000000010000000000010000000000000001001000110000000100000000001000000000000000000000000100000101000010000000001000000000011000000000000000000000010000000000010000001000100000000000000001010000000000000010100100000010000000000000000000000000000000000010010101000000000000000010000001000000000110000000001000000000000101010101000000100000100000010000000000010000000000100000000001000000001000000000000000001010000000001100000000000010000000000000000000000100100000010001000000000010000000000000000000010000010010000000010000000100001000000000000000000000000000000000100000001101001000000001010010000000000000000001000010010010000000000000100100000000000000000100000000000000010000100110000000100010000010000000001000000000100000100001010000000000000100000010000000101000001010000001000000000000000000000001010001000000000000000000011110000000000000000000000100100000000001000000001000000000000000000000010000100000010000000000010
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deepakjadmin
parents:
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1028
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deepakjadmin
parents:
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1029 $$$$
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deepakjadmin
parents:
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1030 Solabegron
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deepakjadmin
parents:
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1031 NPC 12051113412D
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deepakjadmin
parents:
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1032
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deepakjadmin
parents:
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1033 29 31 0 0 0 0 999 V2000
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deepakjadmin
parents:
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1034 4.1624 -1.1486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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deepakjadmin
parents:
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1035 4.8769 -0.7361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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deepakjadmin
parents:
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1036 4.8769 0.0889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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deepakjadmin
parents:
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1037 4.1624 0.5014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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deepakjadmin
parents:
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1038 3.4479 0.0889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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deepakjadmin
parents:
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1039 3.4479 -0.7361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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deepakjadmin
parents:
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1040 5.5914 0.5014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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deepakjadmin
parents:
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1041 2.7335 0.5014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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deepakjadmin
parents:
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1042 2.0190 0.0889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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deepakjadmin
parents:
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1043 2.7335 1.3264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
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deepakjadmin
parents:
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deepakjadmin
parents:
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1049 -2.2678 0.0889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
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deepakjadmin
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deepakjadmin
parents:
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1057 6.3058 0.0889 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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1061 0.5901 0.0889 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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1078 12 13 2 0 0 0 0
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deepakjadmin
parents:
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deepakjadmin
parents:
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1080 28 14 1 0 0 0 0
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deepakjadmin
parents:
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1081 14 15 1 0 0 0 0
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deepakjadmin
parents:
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1082 15 29 1 0 0 0 0
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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1086 20 18 2 0 0 0 0
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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1089 19 23 2 0 0 0 0
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deepakjadmin
parents:
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1090 21 22 2 0 0 0 0
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deepakjadmin
parents:
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1091 22 23 1 0 0 0 0
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deepakjadmin
parents:
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1092 17 26 1 1 0 0 0
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deepakjadmin
parents:
diff changeset
1093 22 27 1 0 0 0 0
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deepakjadmin
parents:
diff changeset
1094 M END
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1095 > <Name>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1096 Solabegron
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1097
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1098 > <MolecularFormula>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1099 C23H23ClN2O3
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1100
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1101 > <MolecularWeight>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1102 410.89
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1103
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1104 > <ExactMass>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1105 410.1397
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1106
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1107 > <HeavyAtoms>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1108 29
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1109
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1110 > <Rings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1111 3
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1112
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1113 > <AromaticRings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1114 3
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1115
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1116 > <MolecularVolume>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1117 373.86
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1118
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1119 > <RotatableBonds>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1120 9
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1121
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1122 > <HydrogenBondDonors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1123 4
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1124
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1125 > <HydrogenBondAcceptors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1126 5
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1127
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1128 > <SLogP>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1129 5.29
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1130
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1131 > <SMR>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1132 118.08
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1133
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1134 > <TPSA>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1135 81.59
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1136
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1137 > <Fsp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1138 0.17
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1139
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1140 > <Sp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1141 4
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1142
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1143 > <MolecularComplexity>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1144 54
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1145
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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deepakjadmin
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deepakjadmin
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deepakjadmin
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1244 M END
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deepakjadmin
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1245 > <Name>
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deepakjadmin
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deepakjadmin
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1247
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deepakjadmin
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deepakjadmin
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deepakjadmin
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1250
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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1259
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
parents:
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
parents:
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
parents:
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deepakjadmin
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1373 M END
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deepakjadmin
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1374 > <Name>
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deepakjadmin
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1375 Methynodiol diacetate
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deepakjadmin
parents:
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1376
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deepakjadmin
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deepakjadmin
parents:
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deepakjadmin
parents:
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1379
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deepakjadmin
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deepakjadmin
parents:
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1381 398.54
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deepakjadmin
parents:
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1382
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deepakjadmin
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deepakjadmin
parents:
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1384 398.2457
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deepakjadmin
parents:
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1385
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deepakjadmin
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deepakjadmin
parents:
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1387 29
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deepakjadmin
parents:
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1388
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deepakjadmin
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1389 > <Rings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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1390 4
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deepakjadmin
parents:
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1391
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deepakjadmin
parents:
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1392 > <AromaticRings>
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deepakjadmin
parents:
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1393 0
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deepakjadmin
parents:
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1394
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deepakjadmin
parents:
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1395 > <MolecularVolume>
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deepakjadmin
parents:
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1396 413.58
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deepakjadmin
parents:
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1397
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deepakjadmin
parents:
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1398 > <RotatableBonds>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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1399 4
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deepakjadmin
parents:
diff changeset
1400
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deepakjadmin
parents:
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deepakjadmin
parents:
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1402 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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1403
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deepakjadmin
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deepakjadmin
parents:
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1405 4
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deepakjadmin
parents:
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1406
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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1408 5.24
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deepakjadmin
parents:
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1409
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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1410 > <SMR>
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deepakjadmin
parents:
diff changeset
1411 111.54
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deepakjadmin
parents:
diff changeset
1412
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deepakjadmin
parents:
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1413 > <TPSA>
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deepakjadmin
parents:
diff changeset
1414 52.60
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deepakjadmin
parents:
diff changeset
1415
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deepakjadmin
parents:
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deepakjadmin
parents:
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1417 0.76
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deepakjadmin
parents:
diff changeset
1418
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deepakjadmin
parents:
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deepakjadmin
parents:
diff changeset
1420 19
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1421
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deepakjadmin
parents:
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1422 > <MolecularComplexity>
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deepakjadmin
parents:
diff changeset
1423 38
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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1424
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deepakjadmin
parents:
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1425 > <PathLengthFingerprints>
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deepakjadmin
parents:
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1426 FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;BinaryString;Ascending;0000100000000001000000100000001000000010000000000000000000000000000000000000000000000000001000000000000010000000000010000000000010001001000010000000100000000011000000000000000000010000000000001000000000000000001000000000000000100010000001000010000001000000000000000100000000000000001010000000000000000000000000010000000000000000000000000010000000010100000000000000000001000000001000000000000000010000000000000100000000001000000000011000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000010000010000000100000000000100000010000100000000000100000000000000001000000000000100000000001000000000001000000000000000000000000000000010000000001011001000000010000000000000000000001000100000000000000000000100000001001000000100000000000000000000000000000001000000100000000010000000001000000100000010000000000000000000000000000000100100000010010000000000000000000000000000000000000001000000000100000000000000000000001000000001000000000000000000010000000000000000000000000000000000001000000000000010
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deepakjadmin
parents:
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1427
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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1428 $$$$
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deepakjadmin
parents:
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1429 Phytic acid
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
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1505 M END
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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1510 C6H18O24P6
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1511
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1512 > <MolecularWeight>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1513 660.04
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1514
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1515 > <ExactMass>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1516 659.8614
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1517
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1518 > <HeavyAtoms>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1519 36
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1520
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1521 > <Rings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1522 1
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1523
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1524 > <AromaticRings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1525 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1526
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1527 > <MolecularVolume>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1528 429.94
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1529
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1530 > <RotatableBonds>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1531 12
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1532
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1533 > <HydrogenBondDonors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1534 12
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1535
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1536 > <HydrogenBondAcceptors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1537 24
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1538
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1539 > <SLogP>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1540 0.63
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1541
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1542 > <SMR>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1543 102.93
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1544
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1545 > <TPSA>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1546 400.56
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1547
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1548 > <Fsp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1549 1.00
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1550
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1551 > <Sp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1552 6
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1553
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1554 > <MolecularComplexity>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1555 28
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1556
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1557 > <PathLengthFingerprints>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1558 FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;BinaryString;Ascending;0000000000000000000000000100010000000110000000000000000000000000000000100000000000000000001000000000000010000000000000000000000010001001000000000000100000000001000000000000000000000001000000001000000000000000000000000000000100000000100000000000000000000000000010000110000000000000000000000000000100000000010000000000000000001000000000000000010000011000010000000001000000000000000000000000000000000001000000000000000000000000000100000000000000000000000000010000010000000000000000000000000000000000000000100000000000000000000000000001000000000000000000100000000000010000000000000000000000000000000010000000000010000000010000000000010000001000000001000000000000000000000000001000000000000010000000000100000000000100000100000000000000000101000000000000000000000000000000100001000000000000000000000000000000000000000000000000001000000000000000000000000000000000000100000000000000000000000000000000000000010000000000000000000000000100000000000000000000000000000000001000100000000000000000000000000000000010001000000000000000000000
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1559
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1560 $$$$
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1561 Lubiprostone
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1562 NPC 12051113412D
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1563
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1564 29 30 0 0 0 0 999 V2000
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1565 -1.5546 -1.3269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1566 -0.9415 -1.8789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1567 -0.1569 -1.6239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1568 0.4562 -2.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1569 1.2408 -1.9210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1570 1.8540 -2.4731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1571 2.6386 -2.2181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1572 -2.3249 -1.6225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1573 -1.4255 -0.5120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1574 4.4711 -3.3131 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1575 4.0586 -2.5986 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1576 4.4711 -1.8842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1577 5.2961 -1.8842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1578 5.7087 -2.5986 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1579 5.2961 -3.3131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1580 3.2516 -2.7702 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1581 3.1655 -3.5906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1582 3.9191 -3.9262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1583 2.4509 -4.0031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1584 6.3407 -3.1290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1585 6.3407 -2.0683 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1586 5.8104 -1.4364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1587 6.0925 -0.6611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1588 5.5622 -0.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1589 5.8444 0.7461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1590 6.9726 -1.5380 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1591 6.8709 -2.7003 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1592 3.5737 -1.9312 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1593 4.8067 -4.0668 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1594 1 2 1 0 0 0 0
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deepakjadmin
parents:
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1595 2 3 1 0 0 0 0
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deepakjadmin
parents:
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1596 3 4 1 0 0 0 0
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deepakjadmin
parents:
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1597 4 5 1 0 0 0 0
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deepakjadmin
parents:
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1598 5 6 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1599 6 7 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1600 1 8 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1601 1 9 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1602 10 11 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1603 11 12 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1604 12 13 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1605 13 14 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1606 14 15 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1607 10 15 1 0 0 0 0
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deepakjadmin
parents:
diff changeset
1608 16 17 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1609 17 18 1 0 0 0 0
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deepakjadmin
parents:
diff changeset
1610 10 18 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1611 11 16 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1612 17 19 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1613 14 20 1 1 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1614 21 22 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1615 22 23 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1616 23 24 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1617 24 25 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1618 21 26 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1619 21 27 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1620 14 21 1 6 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1621 16 7 1 6 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1622 11 28 1 6 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1623 10 29 1 1 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1624 M END
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1625 > <Name>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1626 Lubiprostone
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1627
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1628 > <MolecularFormula>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1629 C20H32F2O5
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1630
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1631 > <MolecularWeight>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1632 390.46
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1633
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1634 > <ExactMass>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1635 390.2218
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1636
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1637 > <HeavyAtoms>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1638 27
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1639
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1640 > <Rings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1641 2
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1642
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1643 > <AromaticRings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1644 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1645
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1646 > <MolecularVolume>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1647 380.65
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1648
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1649 > <RotatableBonds>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1650 11
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1651
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1652 > <HydrogenBondDonors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1653 2
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1654
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1655 > <HydrogenBondAcceptors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1656 5
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1657
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1658 > <SLogP>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1659 5.17
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1660
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1661 > <SMR>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1662 97.01
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1663
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1664 > <TPSA>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1665 85.90
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1666
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1667 > <Fsp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1668 0.90
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1669
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1670 > <Sp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1671 18
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1672
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1673 > <MolecularComplexity>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1674 45
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1675
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1676 > <PathLengthFingerprints>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1677 FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;BinaryString;Ascending;0000000000000001000000000000001010000010100000000001000000000000000000100000100000000000001000010000000010000000000000000000000011001001000110000000100000000011000000000000000000000000000000001000000000000000000000000000000000001000000001001000000000000000000000000100000000000000000010100000000100000000000000000000000000000000000000000000000100010010000100000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000000000010000000000000000000100000000000000000000000000000000000100000000000000000000100000000000100000010000000000000000000010000000000000000000000000000000010100000000000000000100000000000000000000000000000000000001001000000000010000000000000000000001000000010010000001000000101000000000000000000000000000000000100001000000000000000000001000000001001000000000100000000000000000000000000000001000000000100000000010000000000000000000000000000000000000000000000000000000000000000000000001000000001000000010000000000001000000000000000000000000000000000001000000000000010
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1678
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1679 $$$$
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1680 Fluperolone acetate
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1681 NPC 12051113412D
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1682
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1683 33 36 0 0 0 0 999 V2000
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1684 -1.9304 -3.4937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1685 -1.9304 -4.3191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1686 -1.2177 -4.7277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1687 -1.2177 -3.0767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1688 -0.5055 -3.4937 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
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deepakjadmin
parents:
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1689 -0.5045 -4.3191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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deepakjadmin
parents:
diff changeset
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parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1699 -2.6472 -4.7277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
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deepakjadmin
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deepakjadmin
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1753 M END
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deepakjadmin
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deepakjadmin
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1755 Fluperolone acetate
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deepakjadmin
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1756
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deepakjadmin
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deepakjadmin
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deepakjadmin
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1759
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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1768
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deepakjadmin
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deepakjadmin
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1770 4
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deepakjadmin
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1771
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deepakjadmin
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deepakjadmin
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1773 0
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deepakjadmin
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1774
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deepakjadmin
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deepakjadmin
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1776 419.93
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deepakjadmin
parents:
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1777
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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1783
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deepakjadmin
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deepakjadmin
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1785 6
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deepakjadmin
parents:
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1786
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deepakjadmin
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deepakjadmin
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1788 3.75
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deepakjadmin
parents:
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1789
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deepakjadmin
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deepakjadmin
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1791 111.59
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deepakjadmin
parents:
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1792
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deepakjadmin
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deepakjadmin
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deepakjadmin
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1795
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deepakjadmin
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deepakjadmin
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deepakjadmin
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1798
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deepakjadmin
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deepakjadmin
parents:
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1800 17
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deepakjadmin
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1801
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deepakjadmin
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deepakjadmin
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1803 48
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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1807
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deepakjadmin
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1808 $$$$
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deepakjadmin
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1809 Oxytetracycline
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1810 NPC 12051113412D
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deepakjadmin
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1811
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deepakjadmin
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deepakjadmin
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deepakjadmin
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1882 M END
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deepakjadmin
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
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parents:
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deepakjadmin
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deepakjadmin
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deepakjadmin
parents:
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deepakjadmin
parents:
diff changeset
1892 > <ExactMass>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1893 460.1482
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1894
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1895 > <HeavyAtoms>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1896 33
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1897
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1898 > <Rings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1899 4
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1900
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1901 > <AromaticRings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1902 1
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1903
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1904 > <MolecularVolume>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1905 408.81
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1906
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1907 > <RotatableBonds>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1908 2
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1909
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1910 > <HydrogenBondDonors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1911 7
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1912
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1913 > <HydrogenBondAcceptors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1914 11
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1915
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1916 > <SLogP>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1917 -0.38
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1918
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1919 > <SMR>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1920 112.47
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1921
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1922 > <TPSA>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1923 201.85
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1924
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1925 > <Fsp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1926 0.41
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1927
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1928 > <Sp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1929 9
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1930
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1931 > <MolecularComplexity>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1932 60
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1933
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1934 > <PathLengthFingerprints>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1935 FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;BinaryString;Ascending;0100000000001001000000110010000000010010000100010001011001100000000010001001001000000010001001000101010011010000000110000000100110001001000100100000100010000011101000000110100011010010100000001001000110100100100000000011000100101110100110000100000101000000000001100100010000100000101000100100000000010000100000110000000100000110000001000111000110010100001000000001000001010010000100000000000000110000000000000101101000110000000110010111000010001000011011100000010110110000001000100001000100000010110001110000001000000100000000011011000001101101000000100000001010000110000000000000010010010000000000000010000100000000000000100001000100000000000001010000011000110100010100001000000100011110110001010000000000010000010000000000000000000101000001101000000010101001000110000000001111110110000100110000000000000001101010000110000011011111000000000000101001000000101100000111000010000000101010100000000000000111001000010000010000110010110000000000111000000001010101100000000000000001001010100000000001010010001100000000100000011001
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1936
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1937 $$$$
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1938 Suloctidil
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1939 NPC 12051113412D
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1940
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1941 23 23 0 0 0 0 999 V2000
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1942 1.5731 -0.3888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1943 1.5982 0.4358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1944 2.2748 -0.8228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1945 0.8465 -0.7794 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1946 2.3249 0.8264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1947 3.0014 -0.4323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1948 0.1449 -0.3454 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1949 0.8214 -1.6040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1950 3.0265 0.3924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1951 -0.5818 -0.7359 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1952 0.1699 0.4793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1953 3.7532 0.7829 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1954 -1.2834 -0.3018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1955 3.7783 1.6076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1956 -2.0101 -0.6925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1957 3.0767 2.0416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1958 4.5050 1.9981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1959 -2.7117 -0.2584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1960 -3.4384 -0.6489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1961 -4.1400 -0.2150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1962 -4.8667 -0.6055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1963 -5.5682 -0.1715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1964 -6.2949 -0.5621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1965 1 2 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1966 1 3 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1967 1 4 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1968 2 5 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1969 3 6 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1970 4 7 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1971 4 8 1 6 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1972 5 9 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1973 7 10 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1974 7 11 1 6 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1975 9 12 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1976 10 13 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1977 12 14 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1978 13 15 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1979 14 16 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1980 14 17 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1981 15 18 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1982 18 19 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1983 19 20 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1984 20 21 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1985 21 22 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1986 22 23 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1987 6 9 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1988 M END
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1989 > <Name>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1990 Suloctidil
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1991
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1992 > <MolecularFormula>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1993 C20H35NOS
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1994
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1995 > <MolecularWeight>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1996 337.56
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1997
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1998 > <ExactMass>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1999 337.2439
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2000
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2001 > <HeavyAtoms>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2002 23
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2003
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2004 > <Rings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2005 1
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2006
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2007 > <AromaticRings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2008 1
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2009
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2010 > <MolecularVolume>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2011 361.68
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2012
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2013 > <RotatableBonds>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2014 12
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2015
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2016 > <HydrogenBondDonors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2017 2
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2018
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2019 > <HydrogenBondAcceptors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2020 2
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2021
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2022 > <SLogP>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2023 6.42
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2024
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2025 > <SMR>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2026 104.75
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2027
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2028 > <TPSA>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2029 32.26
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2030
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2031 > <Fsp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2032 0.70
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2033
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2034 > <Sp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2035 14
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2036
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2037 > <MolecularComplexity>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2038 50
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2039
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2040 > <PathLengthFingerprints>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2041 FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;BinaryString;Ascending;0000000000000000000000101000001000010010000001010000001001000000000000000000010000000001001001000000000010000000000100000000000000001000000000001000100000000001000000000000000010000000000000000100000000000100000000100011000000000000000000000000010000000000000001000100010000000000000000000000000000000000000000000000000000000000000100000000000010000010000000000011010100000000000000000000000000000000000000000000100000100000000000000100000000000000000010000100000000000000001000000001000000000000000000010000000000100000010000010000000010001000000000100000100000000000000000000000010000000100000000000011000000000000000000100001000000000000000000000000000000010100000001001000000000001010010110001000000000000000010000000000000010000100000000000000000001100010001010000000000000110010000000000000000000000000000000000100000000001010010000000000100000010000000100000001000000001000000000000001000000000000001000000001000000000000010000000000001000000000000100000000001001000000000000000000000001001010001100000000000001000001
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2042
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2043 $$$$
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2044 Hetacillin
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2045 NPC 12051113412D
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2046
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2047 28 31 0 0 0 0 999 V2000
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2048 -0.5375 -2.2458 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2049 -0.5375 -3.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2050 -1.5034 -1.0519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2051 -2.3283 -1.0563 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2052 -2.5810 -1.8418 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2053 -1.9091 -2.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2054 -1.2466 -1.8347 0.0000 N 0 0 2 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2055 -1.0958 -0.3333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2056 -2.7458 -0.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2057 -2.3291 0.3830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2058 -2.7459 1.1014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2059 -3.5780 1.0997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2060 -3.9917 0.3737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2061 -3.5725 -0.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2062 -2.3292 -3.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2063 -1.5042 -3.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2064 -1.1250 -3.6542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2065 0.2875 -2.2458 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2066 0.2875 -3.0708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2067 1.0721 -3.3257 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2068 1.5570 -2.6583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2069 2.3173 -2.3432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2070 2.3338 -2.9220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2071 0.2833 -1.4208 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2072 1.4066 -4.0746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2073 2.2282 -4.1527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2074 0.9213 -4.7419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2075 1.0721 -1.9909 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2076 12 13 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2077 4 5 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2078 13 14 2 0 0 0 0
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deepakjadmin
parents:
diff changeset
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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2083 6 16 1 0 0 0 0
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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2099 11 12 2 0 0 0 0
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deepakjadmin
parents:
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2100 25 27 2 0 0 0 0
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deepakjadmin
parents:
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2101 18 1 1 0 0 0 0
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deepakjadmin
parents:
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2102 19 20 1 0 0 0 0
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deepakjadmin
parents:
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2103 18 19 1 0 0 0 0
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deepakjadmin
parents:
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2104 28 18 1 0 0 0 0
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deepakjadmin
parents:
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2105 20 21 1 0 0 0 0
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deepakjadmin
parents:
diff changeset
2106 28 21 1 0 0 0 0
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deepakjadmin
parents:
diff changeset
2107 M END
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2108 > <Name>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2109 Hetacillin
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2110
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2111 > <MolecularFormula>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2112 C19H23N3O4S
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2113
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2114 > <MolecularWeight>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2115 389.47
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2116
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2117 > <ExactMass>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2118 389.1409
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2119
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2120 > <HeavyAtoms>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2121 27
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2122
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2123 > <Rings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2124 4
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2125
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2126 > <AromaticRings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2127 1
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2128
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2129 > <MolecularVolume>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2130 347.75
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2131
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2132 > <RotatableBonds>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2133 3
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2134
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2135 > <HydrogenBondDonors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2136 2
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2137
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2138 > <HydrogenBondAcceptors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2139 7
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2140
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2141 > <SLogP>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2142 2.84
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2143
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2144 > <SMR>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2145 103.32
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2146
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2147 > <TPSA>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2148 89.95
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2149
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2150 > <Fsp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2151 0.53
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2152
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2153 > <Sp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2154 10
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2155
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2156 > <MolecularComplexity>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2157 64
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2158
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2159 > <PathLengthFingerprints>
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deepakjadmin
parents:
diff changeset
2160 FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;BinaryString;Ascending;0000100010001100000000001010101000000000000000011010011000000000000100110100011100001000001101000010000010001000001110001001100010001000000001000100000000100111000000000000000001000100000000000100001000000000001010100111000110000000000000000000001010000010000001100100100011000000000001100000000000100000001110000000000100000000100000000000010001010010000000000010100100001110000001000000100000000100000000000000100001110000110000100010100010000000000010000100000010001000011000001011000000000100001000010001001100000000011001000000100010000010000000110000100000110000000000000000000000001000000000000010001000000000000111100001000000000000011000111010100000010110000000011000110000001010010010001011100100010010010000001000000100000111000010011010000001100011001000000100000000110000000100000110100000100010000000000000000000000010000000001000100010010000000000000001000010001000000000000110000000000000001000000000000100000000010100010001000000010110100100001100010100000001000010000000100000000110000100001010000001000000
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2161
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2162 $$$$
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2163 Levopropoxyphene
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2164 NPC 12051113412D
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2165
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2166 25 26 0 0 0 0 999 V2000
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deepakjadmin
parents:
diff changeset
2167 0.6250 -9.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2168 -0.0895 -9.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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deepakjadmin
parents:
diff changeset
2169 -0.0895 -10.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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deepakjadmin
parents:
diff changeset
2170 0.6250 -11.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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deepakjadmin
parents:
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2171 1.3395 -10.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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deepakjadmin
parents:
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2172 1.3395 -9.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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deepakjadmin
parents:
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2173 2.0539 -9.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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deepakjadmin
parents:
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2174 2.7684 -9.9625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
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deepakjadmin
parents:
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2175 3.4829 -9.5500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
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deepakjadmin
parents:
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2176 3.4829 -8.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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deepakjadmin
parents:
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2177 4.1973 -9.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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deepakjadmin
parents:
diff changeset
2178 4.9118 -9.5500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
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deepakjadmin
parents:
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2179 4.9118 -8.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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deepakjadmin
parents:
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2180 5.6263 -9.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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deepakjadmin
parents:
diff changeset
2181 2.4962 -10.7413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2182 3.0383 -10.7421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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deepakjadmin
parents:
diff changeset
2183 1.6901 -10.9168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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deepakjadmin
parents:
diff changeset
2184 1.4390 -11.7027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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2189 4.0487 -11.7525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2190 4.4185 -10.3723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2191 4.8456 -11.9661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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2194 3 4 1 0 0 0 0
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deepakjadmin
parents:
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2195 4 5 2 0 0 0 0
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deepakjadmin
parents:
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2196 5 6 1 0 0 0 0
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deepakjadmin
parents:
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2197 1 6 2 0 0 0 0
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deepakjadmin
parents:
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2198 6 7 1 0 0 0 0
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deepakjadmin
parents:
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2199 7 8 1 0 0 0 0
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deepakjadmin
parents:
diff changeset
2200 8 9 1 0 0 0 0
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deepakjadmin
parents:
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2201 9 10 1 1 0 0 0
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deepakjadmin
parents:
diff changeset
2202 9 11 1 0 0 0 0
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deepakjadmin
parents:
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2203 11 12 1 0 0 0 0
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deepakjadmin
parents:
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2204 12 13 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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2205 12 14 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2206 8 15 1 1 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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2207 8 16 1 6 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2208 15 17 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2209 15 21 2 0 0 0 0
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deepakjadmin
parents:
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2210 17 18 2 0 0 0 0
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deepakjadmin
parents:
diff changeset
2211 18 19 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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2212 19 20 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2213 20 21 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2214 16 22 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2215 22 23 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2216 22 24 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2217 23 25 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2218 M END
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2219 > <Name>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2220 Levopropoxyphene
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2221
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2222 > <MolecularFormula>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2223 C22H29NO2
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2224
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2225 > <MolecularWeight>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2226 339.47
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2227
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2228 > <ExactMass>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2229 339.2198
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2230
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2231 > <HeavyAtoms>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2232 25
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2233
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2234 > <Rings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2235 2
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2236
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2237 > <AromaticRings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2238 2
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2239
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2240 > <MolecularVolume>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2241 352.74
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2242
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2243 > <RotatableBonds>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2244 9
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2245
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2246 > <HydrogenBondDonors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2247 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2248
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2249 > <HydrogenBondAcceptors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2250 3
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2251
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2252 > <SLogP>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2253 4.56
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2254
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2255 > <SMR>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2256 102.86
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2257
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2258 > <TPSA>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2259 29.54
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2260
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2261 > <Fsp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2262 0.41
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2263
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2264 > <Sp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2265 9
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2266
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2267 > <MolecularComplexity>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2268 49
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2269
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2270 > <PathLengthFingerprints>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2271 FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;BinaryString;Ascending;0000000000000100001000100000110000010000000000010000001001000000001000000010000000000000001000000000000010000001000000000000000010001000000000000001100000000011000000000000000010000000000000100000000000000101001000000011000000000000000000000000100000000000000000000100000000000000001010000000000000000000000000000001100001000000000000010000000000000000000000000000000000000000000000000000100001000001000000000000100010100000000100000101000001000000000000000000000000000000001000000001000000100000100000010000000000000000000000000000010000001011000000100100000010000000000000001000010000000000000000000010000000000000010000100001100000000000000000000000000000000110100001001000000000000010000100000000000000000000000000010000000000000101000000001000000000100000000010000000000000110000000000000000100010000000000000000000000100001010000000000001100000000000000000000001010000000000000100000000000000000010001000000000010000000000010000000000000000000000000100000000000000000001000000001000000001000010001100001001000000000011
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2272
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2273 $$$$
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2274 Quinidine
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2275 NPC 12051113412D
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2276
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2277 26 29 0 0 0 0 999 V2000
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2278 0.3731 -4.5434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2285 1.0408 -5.7706 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
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deepakjadmin
parents:
diff changeset
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deepakjadmin
parents:
diff changeset
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deepakjadmin
parents:
diff changeset
2288 0.2497 -2.8148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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deepakjadmin
parents:
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deepakjadmin
parents:
diff changeset
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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2306 1 4 1 0 0 0 0
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deepakjadmin
parents:
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deepakjadmin
parents:
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2308 2 6 1 0 0 0 0
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deepakjadmin
parents:
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2309 3 7 1 0 0 0 0
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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2317 10 15 1 0 0 0 0
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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2320 15 18 1 0 0 0 0
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deepakjadmin
parents:
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2321 15 19 1 0 0 0 0
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deepakjadmin
parents:
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2322 16 20 1 0 0 0 0
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deepakjadmin
parents:
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2323 18 21 1 0 0 0 0
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deepakjadmin
parents:
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2324 19 22 1 0 0 0 0
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deepakjadmin
parents:
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2325 21 23 1 0 0 0 0
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deepakjadmin
parents:
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2326 23 24 2 0 0 0 0
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deepakjadmin
parents:
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2327 8 12 1 0 0 0 0
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deepakjadmin
parents:
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2328 9 13 1 0 0 0 0
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deepakjadmin
parents:
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2329 20 21 1 0 0 0 0
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deepakjadmin
parents:
diff changeset
2330 20 22 1 0 0 0 0
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deepakjadmin
parents:
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2331 10 25 1 6 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2332 21 26 1 1 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2333 M END
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2334 > <Name>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2335 Quinidine
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2336
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2337 > <MolecularFormula>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2338 C20H24N2O2
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2339
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2340 > <MolecularWeight>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2341 324.42
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2342
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2343 > <ExactMass>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2344 324.1838
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2345
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2346 > <HeavyAtoms>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2347 24
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2348
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2349 > <Rings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2350 5
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2351
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2352 > <AromaticRings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2353 2
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2354
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2355 > <MolecularVolume>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2356 303.26
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2357
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2358 > <RotatableBonds>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2359 4
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2360
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2361 > <HydrogenBondDonors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2362 1
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2363
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2364 > <HydrogenBondAcceptors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2365 4
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2366
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2367 > <SLogP>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2368 4.03
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2369
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2370 > <SMR>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2371 96.52
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2372
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2373 > <TPSA>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2374 45.59
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2375
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2376 > <Fsp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2377 0.45
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2378
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2379 > <Sp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2380 9
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2381
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2382 > <MolecularComplexity>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2383 59
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2384
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2385 > <PathLengthFingerprints>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2386 FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;BinaryString;Ascending;0100000000000001000000001010001000010110000000010000001001000000000000001000010001000000101000000000100011000000000110000000000000001001000000001000100010000011000010000000000010010000100000001000000000100100000000000011000000000000000010000010010000000000000001000100000000000000001000000000000000000000000000010000000000000000001101000000000010010110001000000010000000000100001000000001000000000000000001001000101000100000000100100101000000001000000010000100000100000000001000000001000000000000001000010000000000100000000000110000001000001001000000101100000000011000000100000000010000000000000000001010000000000010000100110001000000000000000000100000000000010100000000101000000000001010010000000000000011000000010000000000000001000100100001001100000000100010001010000000000100110000000100000000001000000000000000000001000000001001000000000000100000010000100100000011000000001000000000000100000000001000101000100000000000000010010000000100000001000000100100001000001000000101000000000000000001000010001100000000000001000001
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2387
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2388 $$$$
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2389 Levomethadyl acetate
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2390 NPC 12051113412D
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2391
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2392 26 27 0 0 1 0 999 V2000
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2393 13.0224 -13.0080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2394 13.0224 -13.8031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2395 13.7338 -14.2214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2396 14.4452 -13.8031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2397 14.4452 -13.0080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2398 13.7338 -12.5897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2399 15.8676 -13.8031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2400 15.8676 -13.0080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2401 15.1562 -12.5897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2402 16.5372 -14.2214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2403 17.2482 -13.8031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2404 17.2482 -13.0080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2405 16.5372 -12.5897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2406 15.5606 -11.7279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2407 16.5391 -11.5791 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2408 14.5085 -11.7158 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2410 16.7871 -10.7799 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2422 4 5 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2423 5 6 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2424 1 6 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2425 7 8 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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2426 8 9 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2427 5 9 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2428 7 10 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2429 10 11 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2430 11 12 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2431 12 13 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2432 8 13 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2433 9 14 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2434 14 15 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2435 9 16 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2436 15 17 1 1 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2437 15 18 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2438 18 19 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2439 18 20 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2440 16 21 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2441 16 22 1 1 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2442 22 23 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2443 21 24 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2444 23 25 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2445 23 26 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2446 M END
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2447 > <Name>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2448 Levomethadyl acetate
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2449
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2450 > <MolecularFormula>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2451 C23H31NO2
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2452
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2453 > <MolecularWeight>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2454 353.50
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2455
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2456 > <ExactMass>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2457 353.2355
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2458
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2459 > <HeavyAtoms>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2460 26
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2461
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2462 > <Rings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2463 2
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2464
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2465 > <AromaticRings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2466 2
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2467
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2468 > <MolecularVolume>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2469 370.04
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2470
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2471 > <RotatableBonds>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2472 9
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2473
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2474 > <HydrogenBondDonors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2475 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2476
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2477 > <HydrogenBondAcceptors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2478 3
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2479
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2480 > <SLogP>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2481 5.23
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2482
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2483 > <SMR>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2484 108.30
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2485
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2486 > <TPSA>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2487 29.54
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2488
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2489 > <Fsp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2490 0.43
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2491
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2492 > <Sp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2493 10
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2494
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2495 > <MolecularComplexity>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2496 48
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2497
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2498 > <PathLengthFingerprints>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2499 FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;BinaryString;Ascending;0100000000000100000000000000010000010010100000010000001000000000000000000010000000000001001001000000000010000000000000000000000010001001001010000000100000000011000000000000000010000000000000100000000000000001001000000011000000000000000000000000100000000000000000000100000000000000000010000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000000000000100000000001000000000000100010101000000100000101000001000000000001000000000000000000001000000001000000000000100000010000000000000000000000010000000000000101000000100100000110000000000000001000010000000001000000000010000000000000000000100001000000000000000000000000001000000110000001001001000000000010000000000000000000000000000000000000000000000100000000000000000000100000000010100000000000110000000000001000000010000000000000000100000000001010000000000101100000000000000100000001010000000000000010000000000000000000001000000000010000000000010000000000000000000000000100000000000000010000000000000000000001000010000100001000000000000010
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2500
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2501 $$$$
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2502 Talampicillin
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2503 NPC 12051113412D
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2504
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2505 34 38 0 0 1 0 999 V2000
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2506 1.8375 0.5264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2507 1.0493 0.2826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2508 1.8375 0.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2509 0.5644 0.9500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2510 -0.2202 0.6951 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2511 -1.0452 0.6951 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2512 -1.6286 1.2784 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2513 -1.4151 2.0753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2514 -0.6182 2.2889 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2515 -1.9984 2.6587 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2516 -2.7953 2.4452 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2517 -1.7849 3.4556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2518 -0.9880 3.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2519 -0.7745 4.4660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2520 -1.3578 5.0494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2521 -2.1547 4.8358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2522 -2.3683 4.0390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2523 -1.0452 -0.1299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2524 -1.6286 -0.7133 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2525 -0.2202 -0.1299 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2526 0.5644 -0.3849 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2527 0.8193 -1.1695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2528 1.6263 -1.3410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2529 0.2673 -1.7826 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2530 0.5222 -2.5672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2531 0.0373 -3.2346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2532 0.5222 -3.9021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2533 0.2673 -4.6867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2534 1.3069 -3.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2535 2.0213 -4.0596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2536 2.7358 -3.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2537 2.7358 -2.8221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2538 2.0213 -2.4096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2539 1.3069 -2.8221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2540 1 2 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2541 2 3 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2542 2 4 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2543 5 4 1 6 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2544 5 6 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2545 6 7 1 6 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2546 7 8 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2547 8 9 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2548 8 10 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2549 10 11 1 6 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2550 10 12 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2551 12 13 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2552 13 14 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2553 14 15 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2554 15 16 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2555 16 17 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2556 12 17 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2557 6 18 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2558 18 19 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2559 18 20 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2560 5 20 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2561 20 21 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2562 2 21 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2563 21 22 1 6 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2564 22 23 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2565 22 24 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2566 24 25 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2567 25 26 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2568 26 27 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2569 27 28 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2570 27 29 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2571 29 30 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2572 30 31 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2573 31 32 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2574 32 33 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2575 33 34 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2576 25 34 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2577 29 34 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2578 M END
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2579 > <Name>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2580 Talampicillin
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2581
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2582 > <MolecularFormula>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2583 C24H23N3O6S
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2584
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2585 > <MolecularWeight>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2586 481.52
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2587
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2588 > <ExactMass>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2589 481.1308
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2590
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2591 > <HeavyAtoms>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2592 34
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2593
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2594 > <Rings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2595 5
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2596
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2597 > <AromaticRings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2598 2
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2599
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2600 > <MolecularVolume>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2601 418.01
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2602
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2603 > <RotatableBonds>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2604 6
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2605
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2606 > <HydrogenBondDonors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2607 2
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2608
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2609 > <HydrogenBondAcceptors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2610 9
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2611
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2612 > <SLogP>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2613 2.79
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2614
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2615 > <SMR>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2616 124.13
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2617
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2618 > <TPSA>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2619 130.10
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2620
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2621 > <Fsp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2622 0.33
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2623
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2624 > <Sp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2625 8
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2626
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2627 > <MolecularComplexity>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2628 62
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2629
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2630 > <PathLengthFingerprints>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2631 FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;BinaryString;Ascending;0000100010001100001000001000101100000000000000011010001001000010001000010110010110001100011011000100100010000000001100001001000110001000000110000101000000100111000000000000001001000100000000000100000000000100001010100111000100000000000000000100001000000010000001000100100011100000000011110000000000100100001110000000100000010000100000010000010001010010000000000010100100010110000101000101100101100100000000000001110001111000110000100011100000001000000000100100000010101000011000001011000001100000000000011000001101000000111001000000100010001110000000110100110010111000010000001000100010101000000000001110000000000000011111100001000000110000010000111000100100010110100010011000100000001010010010011011100100010000010010001000000000000111000010111010000001100011001000000110000100110010001100000010100000100010001000000000001000010010000000000000110011010100101001000001010010001000000001000110000000000100001000100000010110000010010100000011000000010010101100100100000100000001000000000001100000000110001100001010000001010011
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2632
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2633 $$$$
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2634 Fusidic acid
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2635 NPC 12051113412D
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2636
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2637 37 40 0 0 1 0 999 V2000
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2638 2.5226 -3.2366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2639 2.5226 -2.4116 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2640 3.2370 -1.9991 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2641 3.9515 -2.4116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2642 3.2370 -1.1741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2643 2.5226 -0.7616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2644 1.8081 -1.1741 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2645 1.8081 -0.3491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2646 1.8081 -1.9991 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2647 1.0936 -2.4116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2648 0.3791 -1.9991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2649 0.3791 -1.1741 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2650 -0.0334 -1.8886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
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deepakjadmin
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2715 M END
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deepakjadmin
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parents:
diff changeset
2835 22 23 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2836 12 24 1 1 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2837 17 25 1 6 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2838 15 26 1 6 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2839 18 27 1 1 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2840 27 28 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2841 27 29 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2842 19 30 1 6 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2843 20 31 1 6 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2844 31 32 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2845 30 33 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2846 28 34 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2847 M END
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2848 > <Name>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2849 Metoserpate
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2850
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2851 > <MolecularFormula>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2852 C24H32N2O5
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2853
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2854 > <MolecularWeight>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2855 428.52
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2856
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2857 > <ExactMass>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2858 428.2311
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2859
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2860 > <HeavyAtoms>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2861 31
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2862
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2863 > <Rings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2864 5
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2865
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2866 > <AromaticRings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2867 1
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2868
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2869 > <MolecularVolume>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2870 403.81
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2871
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2872 > <RotatableBonds>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2873 5
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2874
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2875 > <HydrogenBondDonors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2876 1
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2877
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2878 > <HydrogenBondAcceptors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2879 7
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2880
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2881 > <SLogP>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2882 4.19
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2883
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2884 > <SMR>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2885 119.34
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2886
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2887 > <TPSA>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2888 69.26
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2889
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2890 > <Fsp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2891 0.62
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2892
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2893 > <Sp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2894 15
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2895
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2896 > <MolecularComplexity>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2897 67
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2898
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2899 > <PathLengthFingerprints>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2900 FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;BinaryString;Ascending;0101001000000001100000100110011000010010010100010101001001101000000001001100000000111010001001000000101010010000000010000001000010001001100100000000101010100011000000010100000111110000100000001001001110100000000000000011011000101110100000000010110100000000011001100100000011010000001111100001000000011000100110011000000011001000100000000001110100010000001100000011001001000100101000000011000000010010000000000000100000101000000100110100001101000000000011000010010101001001011000000001100000000000000000011000001010000100000000111010001001000000001000100100000000101000001000000000111100000000000010010010000100000000000101100001000100000000000001100000001110000110001100101000000010000011000000000000000001101000010101000001000000001101100001001000000010100001000010000000001100110100010100010000000000000000000000000100000000001010000001000001100000010010100100111101010000011100000010000010100010001000001010000000011000000110010000001100111000000011100100010001001001001010010010000000000001000010000100001010000000000000
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2901
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2902 $$$$
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2903 Epitetracycline
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2904 NPC 12051113412D
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2905
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2906 34 37 0 0 0 0 999 V2000
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2907 -1.0353 -2.2468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2908 -1.0364 -3.0746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2909 -0.3212 -3.4876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2910 -0.3230 -1.8338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2911 0.3927 -2.2432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2912 0.3915 -3.0720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2913 1.1048 -3.4852 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2914 1.1071 -1.8274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2915 1.8249 -2.2452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2916 1.8214 -3.0720 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2917 2.5318 -3.4862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2918 2.5387 -1.8324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2919 3.2537 -2.2512 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2920 3.2471 -3.0762 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2921 3.9543 -3.4922 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2922 3.9676 -1.8421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2923 4.6794 -2.2627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2924 4.6685 -3.0844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2925 5.3707 -3.5024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2926 6.0993 -2.2815 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2927 5.3925 -1.8589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2928 5.3857 -1.0297 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2929 3.9601 -1.0130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2930 3.9476 -4.3145 0.0000 N 0 0 2 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2931 3.2723 -1.4339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2932 2.5344 -1.0047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2933 1.1005 -1.0005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2934 -0.3293 -1.0047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2935 3.2295 -4.7213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2936 4.6590 -4.7329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2937 3.2390 -3.8976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2938 1.8133 -3.8935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2939 0.3877 -3.8935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2940 1.3173 -4.2811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2941 14 15 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2942 15 18 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2943 17 16 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2944 17 18 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2945 5 8 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2946 6 7 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2947 7 10 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2948 9 8 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2949 9 10 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2950 17 21 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2951 18 19 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2952 20 21 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2953 21 22 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2954 5 4 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2955 16 23 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2956 4 1 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2957 15 24 1 6 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2958 5 6 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2959 13 25 1 1 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2960 9 12 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2961 12 26 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2962 10 11 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2963 8 27 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2964 11 14 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2965 4 28 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2966 13 12 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2967 24 29 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2968 13 14 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2969 24 30 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2970 1 2 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2971 14 31 1 1 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2972 10 32 1 1 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2973 2 3 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2974 7 33 1 1 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2975 3 6 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2976 7 34 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2977 13 16 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2978 M END
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2979 > <Name>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2980 Epitetracycline
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2981
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2982 > <MolecularFormula>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2983 C22H24N2O8
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2984
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2985 > <MolecularWeight>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2986 444.43
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2987
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2988 > <ExactMass>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2989 444.1533
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2990
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2991 > <HeavyAtoms>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2992 32
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2993
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2994 > <Rings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2995 4
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2996
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2997 > <AromaticRings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2998 1
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2999
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3000 > <MolecularVolume>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3001 400.02
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3002
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3003 > <RotatableBonds>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3004 2
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3005
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3006 > <HydrogenBondDonors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3007 6
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3008
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3009 > <HydrogenBondAcceptors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3010 10
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3011
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3012 > <SLogP>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3013 0.36
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3014
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3015 > <SMR>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3016 110.56
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3017
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3018 > <TPSA>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3019 181.62
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3020
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3021 > <Fsp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3022 0.41
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3023
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3024 > <Sp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3025 9
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3026
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3027 > <MolecularComplexity>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3028 64
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3029
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3030 > <PathLengthFingerprints>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3032
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3033 $$$$
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3034 Quinidine
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3035 NPC 12051113412D
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3036
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
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4816e4a8ae95 Uploaded
deepakjadmin
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4816e4a8ae95 Uploaded
deepakjadmin
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4816e4a8ae95 Uploaded
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deepakjadmin
parents:
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deepakjadmin
parents:
diff changeset
3091 M END
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3092 > <Name>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3093 Quinidine
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3094
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3095 > <MolecularFormula>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3096 C20H24N2O2
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3097
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3098 > <MolecularWeight>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3099 324.42
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3100
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3101 > <ExactMass>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3102 324.1838
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3103
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3104 > <HeavyAtoms>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3105 24
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3106
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3107 > <Rings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3108 5
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3109
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3110 > <AromaticRings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3111 2
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3112
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3113 > <MolecularVolume>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3114 303.26
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3115
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3116 > <RotatableBonds>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3117 4
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3118
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3119 > <HydrogenBondDonors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3120 1
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3121
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3122 > <HydrogenBondAcceptors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3123 4
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3124
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3125 > <SLogP>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3126 4.03
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3127
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3128 > <SMR>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3129 96.52
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3130
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3131 > <TPSA>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3132 45.59
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3133
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3134 > <Fsp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3135 0.45
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3136
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3137 > <Sp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3138 9
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3139
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3140 > <MolecularComplexity>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3141 59
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3142
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3143 > <PathLengthFingerprints>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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deepakjadmin
parents:
diff changeset
3145
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3146 $$$$
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deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
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deepakjadmin
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3235 M END
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deepakjadmin
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3236 > <Name>
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deepakjadmin
parents:
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3237 Boceprevir
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deepakjadmin
parents:
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3238
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deepakjadmin
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deepakjadmin
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deepakjadmin
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3241
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deepakjadmin
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deepakjadmin
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deepakjadmin
parents:
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3244
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deepakjadmin
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deepakjadmin
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deepakjadmin
parents:
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3247
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deepakjadmin
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deepakjadmin
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deepakjadmin
parents:
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3250
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deepakjadmin
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deepakjadmin
parents:
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3252 3
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deepakjadmin
parents:
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3253
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deepakjadmin
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deepakjadmin
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3255 0
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deepakjadmin
parents:
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3256
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deepakjadmin
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deepakjadmin
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deepakjadmin
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3259
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deepakjadmin
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deepakjadmin
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3261 12
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
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3264 4
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deepakjadmin
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3265
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deepakjadmin
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deepakjadmin
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3267 10
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deepakjadmin
parents:
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3268
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deepakjadmin
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3274
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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3280
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deepakjadmin
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deepakjadmin
parents:
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3283
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deepakjadmin
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3284 > <MolecularComplexity>
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deepakjadmin
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3285 62
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deepakjadmin
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deepakjadmin
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3288 FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;BinaryString;Ascending;0000100000000000010000000100001000000010000000010001011001000000000000000100001000001000001001000000100000001000000000001001000010001000000100000010100000000110000000000001000000000000000000000000000000000000000000000001101110000000000000000000010010000000000001100100000010000000000000100000000000001000000100000000000000000000000000000000000100010000000000000000000100001100001000000010000000000000000000000000001000100000100000000110000000000000000010000000000000101000010000000000000000010000000000000001000100000000001000010000000000000100000000000000000000100000001000010000000000000000000000000010001000001000000000000001000000000000010000000000000000000000000000001000010000000000000000001000000000011010010100001001001100000101000000010000000000001000000000100000000000100000000000000000100000000000000000000000000000001000000000000000000000000000000100000100000010001000000000000000000000000000000000010000000100000000010000000000001000000000000000000100001000100000000000000000000000000110000000000000000000000000
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deepakjadmin
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3289
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deepakjadmin
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3290 $$$$
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
parents:
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3371 M END
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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3373 Amrubicin
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deepakjadmin
parents:
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3374
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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3377
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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3379 483.47
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deepakjadmin
parents:
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3380
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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3383
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
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parents:
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3385 35
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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3386
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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3387 > <Rings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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3388 5
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3389
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3391 2
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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3392
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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3394 423.81
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3395
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3397 3
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3398
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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3399 > <HydrogenBondDonors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3400 5
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3401
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3402 > <HydrogenBondAcceptors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3403 10
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3404
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3405 > <SLogP>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3406 2.06
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3407
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3408 > <SMR>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3409 121.73
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3410
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3411 > <TPSA>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3412 178.68
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3413
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3414 > <Fsp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3415 0.40
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3416
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3417 > <Sp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3418 10
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3419
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3420 > <MolecularComplexity>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3421 62
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3422
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3423 > <PathLengthFingerprints>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3424 FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;BinaryString;Ascending;0100000000000000010000000010100000100100100010011000000001100010001000000001011000001001011010000100000010101000000010000000000011001001001110000001100000000011001100000010110011000010100000000000000000000110000010000011000000000000100000100010001111000000010001100110011010100000000010110001001000011000000001000001001000000010000000010011000000010000001000000100000000010000001100001000000101110010000000000001111000101000000100000011000001001101000000001100010110100010001000100011000100001000100011011000001000000010110000010000100001001111000000100100000110000000001000001010010010000001000000000000000100000010110000110001000100100010000001010000011001010100101001001011000000010010000000000000100000001000001010011000000000000111000000100000100000101010000010100001000000110000000100111000100001001001100000000110010100001010100000000001111001001000011100010011010000100000100000100000000000001100001000100010011101000010000000100000010000000000000100010000010000000001011010001001000001010010101110000000000010010011
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3425
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3426 $$$$
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3427 Clentiazem
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3428 NPC 12051113412D
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3429
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3430 30 32 0 0 1 0 999 V2000
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3431 2.0818 3.9797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3432 2.3832 3.2118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3433 1.8688 2.5668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3434 1.0531 2.6897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3435 0.5387 2.0447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3436 0.8401 1.2767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3437 1.6559 1.1538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3438 2.1702 1.7988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3439 0.3257 0.6317 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3440 -0.4786 0.8153 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3441 -1.1236 0.3009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3442 -1.8381 0.7134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3443 -2.5526 0.3009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3444 -3.2670 0.7134 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3445 -2.5526 -0.5241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3446 -1.8381 -0.9366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3447 -1.1236 -0.5241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3448 -0.4786 -1.0385 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3449 -0.6622 -1.8428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3450 -1.4505 -2.0859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3451 -1.6341 -2.8903 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3452 -1.0294 -3.4514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3453 -2.4225 -3.1334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3454 0.3257 -0.8549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3455 0.8401 -1.4999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3456 0.6837 -0.1116 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3457 1.5087 -0.1116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3458 1.9212 -0.8261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3459 1.5087 -1.5405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3460 2.7462 -0.8261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3461 1 2 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3462 2 3 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3463 3 4 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3464 4 5 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3465 5 6 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3466 6 7 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3467 7 8 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3468 3 8 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3469 9 6 1 1 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3470 9 10 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3471 10 11 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3472 11 12 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3473 12 13 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3474 13 14 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3475 13 15 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3476 15 16 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3477 16 17 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3478 11 17 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3479 17 18 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3480 18 19 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3481 19 20 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3482 20 21 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3483 21 22 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3484 21 23 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3485 18 24 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3486 24 25 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3487 24 26 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3488 9 26 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3489 26 27 1 1 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3490 27 28 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3491 28 29 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3492 28 30 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3493 M END
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3494 > <Name>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3495 Clentiazem
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3496
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3497 > <MolecularFormula>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3498 C22H25ClN2O4S
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3499
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3500 > <MolecularWeight>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3501 448.96
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3502
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3503 > <ExactMass>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3504 448.1224
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3505
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3506 > <HeavyAtoms>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3507 30
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3508
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3509 > <Rings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3510 3
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3511
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3512 > <AromaticRings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3513 2
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3514
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3515 > <MolecularVolume>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3516 400.04
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3517
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3518 > <RotatableBonds>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3519 7
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3520
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3521 > <HydrogenBondDonors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3522 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3523
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3524 > <HydrogenBondAcceptors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3525 6
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3526
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3527 > <SLogP>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3528 4.88
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3529
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3530 > <SMR>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3531 121.00
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3532
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3533 > <TPSA>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3534 59.08
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3535
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3536 > <Fsp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3537 0.36
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3538
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3539 > <Sp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3540 8
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3541
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3542 > <MolecularComplexity>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3543 73
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3544
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3545 > <PathLengthFingerprints>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3546 FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;BinaryString;Ascending;0001001010000110000000100010010100000000000101011000001000000000001000011111100100001100001000000000000010000000000010011000010011001000100100100000000000000011001000000110100010100001100000100100000000000011001000101011001000000000000000000010111010000010000001000110110010000000010010100000000000100100000110000000000001000000101000000001100010010000101000000011010101000100001000000010110000000101010000001000100010101000001100000111000011000000000110000000000100000001011000010001000000000001100010011000000000000000011000010010001000010000000000101100100010001000000000001000011000000100010000000010000000000000000000100001001000000000100000000000000000000110001101101000000000001010010110001010100001100000000110000000000010000101100000000000100001110001000110001010100100110010000100010000010010100100010010000100010000011010010100000001100010010000000010110001010010001100010001001000100000001000001010000000011000000110000000000100110110101110100110000000000000000001000010000001101101101110000100001000001000000010
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3547
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3548 $$$$
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3549 Quinidine
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3550 NPC 12051113412D
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3551
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3552 24 27 0 0 1 0 999 V2000
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3553 2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3554 2.8579 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3555 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3556 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3557 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3558 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3559 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3560 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3561 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3562 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3563 2.1434 1.2375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3564 2.8579 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3565 2.1434 2.0625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3566 2.4956 2.7563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3567 2.1209 3.4744 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3568 2.7050 4.1551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3569 2.5224 3.5276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3570 1.7700 2.7981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3571 0.8886 3.0355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3572 1.2717 3.6952 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3573 0.9542 4.4567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3574 0.1360 4.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3575 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3576 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3577 1 2 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3578 2 3 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3579 3 4 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3580 4 5 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3581 5 6 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3582 6 7 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3583 7 8 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3584 8 9 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3585 9 10 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3586 10 11 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3587 11 12 1 1 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3588 13 11 1 6 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3589 13 14 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3590 15 14 1 1 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3591 15 16 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3592 16 17 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3593 17 18 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3594 13 18 1 0 0 0 0
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deepakjadmin
parents:
diff changeset
3595 18 19 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3596 19 20 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3597 15 20 1 0 0 0 0
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deepakjadmin
parents:
diff changeset
3598 20 21 1 6 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3599 21 22 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3600 10 23 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3601 6 23 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3602 23 24 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3603 3 24 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3604 M END
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3605 > <Name>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3606 Quinidine
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3607
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3608 > <MolecularFormula>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3609 C20H24N2O2
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3610
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3611 > <MolecularWeight>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3612 324.42
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3613
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3614 > <ExactMass>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3615 324.1838
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3616
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3617 > <HeavyAtoms>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3618 24
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3619
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3620 > <Rings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3621 5
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3622
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3623 > <AromaticRings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3624 2
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3625
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3626 > <MolecularVolume>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3627 303.26
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3628
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3629 > <RotatableBonds>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3630 4
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3631
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3632 > <HydrogenBondDonors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3633 1
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3634
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3635 > <HydrogenBondAcceptors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3636 4
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3637
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3638 > <SLogP>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3639 4.03
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3640
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3641 > <SMR>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3642 96.52
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3643
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3644 > <TPSA>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3645 45.59
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3646
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3647 > <Fsp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3648 0.45
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3649
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3650 > <Sp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3651 9
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3652
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3653 > <MolecularComplexity>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3654 60
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3655
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3656 > <PathLengthFingerprints>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3657 FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;BinaryString;Ascending;0100000000000001000000001010001000010110000000010000001001000000000000001000010001000000101001000000100011000000000110000000000000001001000000001000100010000011000010000000000010010000100000001000000000100100000000000011000000000000000010000010010000000000000001000100000000000000001000000000000000000000000000010000000000000000001101000000000010010110001000000011000000000100001000000001000000000000000001001000101000100000000100100101000000001000000010000100000100000000001000000001000000000000001000010000000000100000000000110000001000001001000000101100000000011000000100000000010000000000000000001010000000000010000100110001000000000000000000100000000000010100000000101000000000001010010000000000000011000000010000000000000001000100100001001100000000100010001010000000000100110000000100000000001000000000000000000001000000001001000000000000100000010000100100000011000000001000000000000100000000001000101000100000000000000010010000000100000001000000100100001000001000000101000000000000000001000010001100000000000001000001
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3658
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3659 $$$$
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3660 Trandolapril
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3661 NPC 12051113412D
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3662
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3663 31 33 0 0 1 0 999 V2000
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3664 -4.2561 -1.6036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3665 -3.4460 -1.7596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3666 -2.9059 -1.1359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3667 -2.0957 -1.2918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3668 -1.8257 -2.0714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3669 -1.5556 -0.6682 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3670 -1.8257 0.1114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3671 -2.6358 0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3672 -2.9059 1.0468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3673 -3.7160 1.2027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3674 -3.9860 1.9823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3675 -3.4460 2.6059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3676 -2.6358 2.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3677 -2.3658 1.6705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3678 -0.7455 -0.8241 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3679 -0.4755 -1.6036 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3680 -1.0156 -2.2273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3681 0.3347 -1.7596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3682 0.6047 -2.5391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3683 0.8748 -1.1359 0.0000 N 0 0 2 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3684 0.6877 -0.3324 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3685 -0.0346 0.0662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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3686 -0.0506 0.8911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3687 0.6558 1.3173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3688 1.3781 0.9187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3689 1.3941 0.0938 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3690 2.0177 -0.4463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3691 1.6968 -1.2063 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3692 2.1230 -1.9127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3693 1.7243 -2.6350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3694 2.9478 -1.8967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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3695 1 2 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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3696 2 3 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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3697 3 4 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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3698 4 5 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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3699 4 6 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3700 6 7 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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3701 7 8 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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3702 8 9 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3703 9 10 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3704 10 11 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3705 11 12 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3706 12 13 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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3707 13 14 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3708 9 14 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3709 6 15 1 6 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3710 15 16 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3711 16 17 1 6 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3712 16 18 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3713 18 19 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3714 18 20 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3715 21 20 1 1 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3716 21 22 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3717 22 23 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3718 23 24 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3719 24 25 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3720 25 26 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3721 21 26 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3722 26 27 1 6 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3723 27 28 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3724 20 28 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3725 28 29 1 1 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3726 29 30 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3727 29 31 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3728 M END
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3729 > <Name>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3730 Trandolapril
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3731
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3732 > <MolecularFormula>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3733 C24H34N2O5
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3734
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3735 > <MolecularWeight>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3736 430.54
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3737
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3738 > <ExactMass>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3739 430.2468
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3740
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3741 > <HeavyAtoms>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3742 31
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3743
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3744 > <Rings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3745 3
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3746
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3747 > <AromaticRings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3748 1
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3749
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3750 > <MolecularVolume>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3751 425.89
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3752
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3753 > <RotatableBonds>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3754 10
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3755
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3756 > <HydrogenBondDonors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3757 2
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3758
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3759 > <HydrogenBondAcceptors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3760 7
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3761
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3762 > <SLogP>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3763 4.20
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3764
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3765 > <SMR>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3766 118.95
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3767
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3768 > <TPSA>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3769 95.94
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3770
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3771 > <Fsp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3772 0.62
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3773
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3774 > <Sp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3775 15
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3776
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3777 > <MolecularComplexity>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3778 60
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3779
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3780 > <PathLengthFingerprints>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3781 FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;BinaryString;Ascending;0000000000000000000000000100011000010010000000011001001000000000000000001100000000001000001001000000000010000000000000000000000010001001000110000000100000000011000000000001000010000000000000001000000010000000001000000011001100000000000000000000100001000010000001000100000010000000000010100000000000001100000110000000000000000010000000000000000100010010000000000000000100000100000000000010000000000000000000000000101000101000000000000111000001000000000010000000000100001000011000000001000000000000000000010000000000110000000000010000000001000001000000100100000010101000000000010000010000000000000000000010000000001000000000100001000000000000010000000000000000000110000000001001000000001010010000000000000000011000010110001000000000000101000000010000000000101000000010000010000000110000000000000000000000000000000000000100000000001010000000000001100010110000000100000001010010001000000000000000000000000000001000000000011000000010010000000000011000000001000100000000001000000000001000000000000001000110000100001000000000000010
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3782
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3783 $$$$
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3784 Chlorhexidine
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3785 NPC 12051113412D
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3786
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3787 34 35 0 0 0 0 999 V2000
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3788 2.1434 -8.6625 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3789 2.8579 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3790 3.5724 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3791 4.2868 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3792 4.2868 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3793 5.0013 -10.3125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3794 5.7158 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3795 5.7158 -9.0750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3796 6.4302 -10.3125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3797 7.1447 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3798 7.1447 -9.0750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3799 7.8592 -10.3125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3800 8.5737 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3801 9.2881 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3802 10.0026 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3803 10.7171 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3804 11.4315 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3805 12.1460 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3806 12.8605 -9.9000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3807 13.5749 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3808 13.5749 -11.1375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3809 14.2894 -9.9000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3810 15.0039 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3811 15.0039 -11.1375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3812 15.7184 -9.9000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3813 16.4328 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3814 17.1473 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3815 17.8618 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3816 17.8618 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3817 18.5762 -11.5500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3818 17.1473 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3819 16.4328 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3820 3.5724 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3821 2.8579 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3822 1 2 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3823 2 3 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3824 3 4 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3825 4 5 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3826 5 6 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3827 6 7 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3828 7 8 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3829 7 9 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3830 9 10 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3831 10 11 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3832 10 12 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3833 12 13 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3834 13 14 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3835 14 15 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3836 15 16 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3837 16 17 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3838 17 18 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3839 18 19 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3840 19 20 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3841 20 21 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3842 20 22 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3843 22 23 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3844 23 24 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3845 23 25 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3846 25 26 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3847 26 27 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3848 27 28 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3849 28 29 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3850 29 30 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3851 29 31 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3852 31 32 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3853 26 32 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3854 5 33 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3855 33 34 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3856 2 34 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3857 M END
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3858 > <Name>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3859 Chlorhexidine
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3860
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3861 > <MolecularFormula>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3862 C22H30Cl2N10
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3863
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3864 > <MolecularWeight>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3865 505.45
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3866
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3867 > <ExactMass>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3868 504.2032
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3869
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3870 > <HeavyAtoms>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3871 34
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3872
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3873 > <Rings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3874 2
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3875
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3876 > <AromaticRings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3877 2
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3878
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3879 > <MolecularVolume>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3880 456.66
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3881
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3882 > <RotatableBonds>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3883 17
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3884
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3885 > <HydrogenBondDonors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3886 10
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3887
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3888 > <HydrogenBondAcceptors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3889 10
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3890
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3891 > <SLogP>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3892 4.74
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3893
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3894 > <SMR>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3895 142.78
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3896
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3897 > <TPSA>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3898 167.58
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3899
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3900 > <Fsp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3901 0.27
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3902
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3903 > <Sp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3904 6
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3905
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3906 > <MolecularComplexity>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3907 46
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3908
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3909 > <PathLengthFingerprints>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3910 FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;BinaryString;Ascending;0000000000000000000000000000000000010000000100000000001000000000001000010000000000000000001001000000000000000000000000010000000001001000000100000000100000000000000100000000000000100001000000000000000000000000000000000011000000000000000000000000010010000000000000000010000000000000000000000100000000000000000000000000000001000000100000000001000100000000000000000110100000001000000000000000000000000001001000000000000000100001000000000110000001000001000100000000100000000000000000000000000000010000001000010000000000000000000000010000000000000000000000100100000000000000000000001000001010000000000000001010001000001000000000000001000000000000000000000010000000010100000001001000000000001001000000000000000000000010000000000000000000000100000000000000000000000000000001000000000000100001000001110000100000000000000000000000000000001000000000011000000000010000000100010001000010011100000000000000000000000000001000010000000000000000010000000000000000000000000100000001001000000000000010000000001000000010000000000000001000000000
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3911
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3912 $$$$
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3913 Trestolone acetate
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3914 NPC 12051113412D
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3915
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3916 28 31 0 0 1 0 999 V2000
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3923 -3.3229 -1.8222 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3924 -2.6084 -0.5847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3925 -1.8940 -0.1722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3926 -1.1795 -0.5847 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3927 -0.4650 -0.1722 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
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parents:
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parents:
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parents:
diff changeset
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parents:
diff changeset
3931 0.9052 1.4757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
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parents:
diff changeset
3932 1.7485 0.9077 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
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parents:
diff changeset
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parents:
diff changeset
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parents:
diff changeset
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parents:
diff changeset
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deepakjadmin
parents:
diff changeset
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parents:
diff changeset
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4816e4a8ae95 Uploaded
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parents:
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4816e4a8ae95 Uploaded
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parents:
diff changeset
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4816e4a8ae95 Uploaded
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parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
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parents:
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4816e4a8ae95 Uploaded
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parents:
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parents:
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parents:
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parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
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parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
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parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3958 13 14 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3959 14 15 1 1 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3960 14 16 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3961 16 17 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3962 17 18 1 0 0 0 0
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deepakjadmin
parents:
diff changeset
3963 19 18 1 0 0 0 0
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deepakjadmin
parents:
diff changeset
3964 14 19 1 0 0 0 0
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deepakjadmin
parents:
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3965 19 20 1 0 0 0 0
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deepakjadmin
parents:
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3966 2 20 1 0 0 0 0
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deepakjadmin
parents:
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3967 11 20 1 0 0 0 0
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deepakjadmin
parents:
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3968 16 21 1 1 0 0 0
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deepakjadmin
parents:
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3969 21 22 1 0 0 0 0
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deepakjadmin
parents:
diff changeset
3970 22 23 1 0 0 0 0
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deepakjadmin
parents:
diff changeset
3971 22 24 2 0 0 0 0
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deepakjadmin
parents:
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3972 19 25 1 6 0 0 0
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deepakjadmin
parents:
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3973 11 26 1 6 0 0 0
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deepakjadmin
parents:
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3974 20 27 1 1 0 0 0
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deepakjadmin
parents:
diff changeset
3975 10 28 1 1 0 0 0
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deepakjadmin
parents:
diff changeset
3976 M END
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3977 > <Name>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3978 Trestolone acetate
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3979
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3980 > <MolecularFormula>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3981 C21H30O3
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3982
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3983 > <MolecularWeight>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3984 330.46
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3985
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3986 > <ExactMass>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3987 330.2195
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3988
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3989 > <HeavyAtoms>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3990 24
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3991
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3992 > <Rings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3993 4
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3994
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3995 > <AromaticRings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3996 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3997
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3998 > <MolecularVolume>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3999 340.87
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4000
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4001 > <RotatableBonds>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4002 2
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4003
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4004 > <HydrogenBondDonors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4005 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4006
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4007 > <HydrogenBondAcceptors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4008 3
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4009
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4010 > <SLogP>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4011 4.59
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4012
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4013 > <SMR>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4014 92.71
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4015
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4016 > <TPSA>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4017 43.37
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4018
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4019 > <Fsp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4020 0.81
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4021
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4022 > <Sp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4023 17
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4024
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4025 > <MolecularComplexity>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4026 37
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4027
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4028 > <PathLengthFingerprints>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4029 FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;BinaryString;Ascending;0000000000000001000000110000001000000010000000000001000000000000000000000000000000000000001000000000010010000000000000000000000010001001000110000000100000000011000000000000000000010000000000001000000000000000001000000000000000100010000001000000000000000000000000000100000000000000101010100000000000000000000000010000000000000000000000000000000100010000000000000000000001000000000000000000000000010000000000000000000000001000000010010001000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000100000000000100000010000100000000000000000000000000000000000000000100000000000000000000000000000000000000000000000000000010000000001001000000000010000000000000000000001000010000000000000000000101000001001000000000000000000000000000000000000000000000000000000010000000000000000100000000010000000000000000000000000000100100000000010000000000000000000000000000000000000000000000000000000000000000000000001000000001000000000000000000010000000000000000000000000000000000001000000000000010
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4030
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4031 $$$$
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4032 Tixocortol pivalate
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4033 NPC 12051113412D
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4034
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4035 32 35 0 0 1 0 999 V2000
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4036 4.4898 1.7275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4037 3.8156 2.2029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4038 3.1414 2.6784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4039 4.2910 2.8772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4040 3.3402 1.5287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4041 3.6864 0.7799 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4042 2.5185 1.6033 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4043 2.0431 0.9291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4044 1.2215 1.0037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4045 0.8753 1.7525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4046 0.7461 0.3294 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4047 0.7578 1.1544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4048 1.2310 -0.3380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4049 0.7461 -1.0054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4050 -0.0385 -0.7505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4051 -0.7530 -1.1630 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4052 -0.7530 -1.9880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4053 -1.4675 -2.4005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4054 -2.1820 -1.9880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4055 -2.8964 -2.4005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4056 -3.6109 -1.9880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4057 -4.3254 -2.4005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4058 -3.6109 -1.1630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4059 -2.8964 -0.7505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4060 -2.1820 -1.1630 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4061 -2.1820 -0.3380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4062 -1.4675 -0.7505 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4063 -1.4675 0.0745 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4064 -2.1820 0.4870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4065 -0.7530 0.4870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4066 -0.0385 0.0745 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4067 -0.0973 0.8974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4068 1 2 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4069 2 3 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4070 2 4 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4071 2 5 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4072 5 6 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4073 5 7 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4074 7 8 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4075 8 9 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4076 9 10 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4077 11 9 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4078 11 12 1 6 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4079 11 13 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4080 13 14 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4081 14 15 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4082 16 15 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4083 16 17 1 6 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4084 17 18 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4085 18 19 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4086 19 20 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4087 20 21 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4088 21 22 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4089 21 23 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4090 23 24 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4091 25 24 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4092 25 19 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4093 25 26 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4094 27 25 1 1 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4095 27 16 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4096 27 28 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4097 28 29 1 1 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4098 28 30 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4099 31 30 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4100 11 31 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4101 31 15 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4102 31 32 1 6 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4103 M END
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4104 > <Name>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4105 Tixocortol pivalate
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4106
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4107 > <MolecularFormula>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4108 C26H38O5S
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4109
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4110 > <MolecularWeight>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4111 462.64
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4112
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4113 > <ExactMass>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4114 462.2440
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4115
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4116 > <HeavyAtoms>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4117 32
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4118
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4119 > <Rings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4120 4
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4121
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4122 > <AromaticRings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4123 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4124
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4125 > <MolecularVolume>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4126 460.82
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4127
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4128 > <RotatableBonds>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4129 5
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4130
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4131 > <HydrogenBondDonors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4132 2
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4133
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4134 > <HydrogenBondAcceptors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4135 5
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4136
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4137 > <SLogP>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4138 4.95
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4139
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4140 > <SMR>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4141 126.49
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4142
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4143 > <TPSA>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4144 91.67
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4145
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4146 > <Fsp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4147 0.81
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4148
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4149 > <Sp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4150 21
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4151
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4152 > <MolecularComplexity>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4153 47
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4154
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4155 > <PathLengthFingerprints>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4156 FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;BinaryString;Ascending;0000000000110101000000110000100000000010000000000001000000000000000000000000000000000000001000000000010010000000000000001000000010001001000100000000100000000011000000100110000000010100000000101100000000000000100001100000000000100010000001000000000000000000000000000100000001000000101000100000000000000000000000010000000000000000000000000000000100010000000000000000000101000000000000000000000100010000000000000000000000000000000110010001000000010010000000000000000000000000000000000000000000100000000000000000000000000000010000100010000000000000000000000000100000000100000000000000000000000000000010000000000100000000000000000000000000000000000001000000000000000010000100001000000100010010000010000100100000010000010000000000000000000101000001001000000000000000000000000000001000000000000000000000000000000000000000000000000001010000000000000000000000000000100100000000000000000000000000000000000000000000000000010000000000000000000000000000001000000001100000000000100000000000000000000000000000100001000000000000000000000000
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4157
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4158 $$$$
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4159 Vidarabine
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4160 NPC 12051113412D
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4161
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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deepakjadmin
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4816e4a8ae95 Uploaded
deepakjadmin
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diff changeset
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deepakjadmin
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diff changeset
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deepakjadmin
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deepakjadmin
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deepakjadmin
parents:
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deepakjadmin
parents:
diff changeset
4211 M END
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4212 > <Name>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4213 Vidarabine
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4214
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4215 > <MolecularFormula>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4216 C10H14N5O7P
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4217
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4218 > <MolecularWeight>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4219 347.22
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4220
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4221 > <ExactMass>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4222 347.0631
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4223
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4224 > <HeavyAtoms>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4225 23
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4226
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4227 > <Rings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4228 3
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4229
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4230 > <AromaticRings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4231 2
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4232
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4233 > <MolecularVolume>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4234 248.48
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4235
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4236 > <RotatableBonds>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4237 4
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4238
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4239 > <HydrogenBondDonors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4240 5
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4241
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4242 > <HydrogenBondAcceptors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4243 12
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4244
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4245 > <SLogP>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4246 -0.38
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4247
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4248 > <SMR>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4249 75.41
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4250
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4251 > <TPSA>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4252 188.14
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4253
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4254 > <Fsp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4255 0.50
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4256
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4257 > <Sp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4258 5
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4259
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4260 > <MolecularComplexity>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4261 75
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4262
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4263 > <PathLengthFingerprints>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4264 FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;BinaryString;Ascending;1010000100000000011000001111010100010100000100001001000000110000000000001000001000000001001000000000000010000010000000001000000010001001000100010000101010100011100000000000000000000001101000100000000100000000000000000001100101100000110011001000010100000001010110010110000110000000010010010000000000011000000000000000001100001000100000000001011001011000010100000011000010000100000100101100010000000110100000100001000000111100000100000000100000010100000000010000010101001100000000010000001100001000100000100101000000000000011000001001000011000011000000100100111000110000011000100100000000000000010110100100000000000100001010000001110001001000000101000000000000001000000000011000000100001010010010000110011010001000000110000000000010001101000000000000000000001100000101100001001010100001000010000010000010001000010000010100001000001000100010000100000000000000000000010001110001101100010000000000000000000000000010000110010000000010011010000100000111010000000111001010100000010011000001001000000000000100001010000101010000000010
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4265
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4266 $$$$
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4267 Testosterone
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4268 NPC 12051113412D
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4269
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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deepakjadmin
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parents:
diff changeset
4335 14 16 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4336 18 20 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4337 29 30 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4338 1 31 1 1 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4339 2 32 1 6 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4340 3 33 1 6 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4341 M END
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4342 > <Name>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4343 Testosterone
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4344
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4345 > <MolecularFormula>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4346 C27H34O3
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4347
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4348 > <MolecularWeight>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4349 406.56
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4350
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4351 > <ExactMass>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4352 406.2508
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4353
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4354 > <HeavyAtoms>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4355 30
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4356
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4357 > <Rings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4358 5
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4359
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4360 > <AromaticRings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4361 1
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4362
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4363 > <MolecularVolume>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4364 413.49
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4365
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4366 > <RotatableBonds>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4367 4
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4368
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4369 > <HydrogenBondDonors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4370 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4371
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4372 > <HydrogenBondAcceptors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4373 3
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4374
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4375 > <SLogP>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4376 5.96
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4377
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4378 > <SMR>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4379 117.25
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4380
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4381 > <TPSA>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4382 43.37
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4383
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4384 > <Fsp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4385 0.63
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4386
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4387 > <Sp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4388 17
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4389
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4390 > <MolecularComplexity>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4391 38
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4392
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4393 > <PathLengthFingerprints>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4394 FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;BinaryString;Ascending;0000000000000101000000110000001000000010000000010001000000000000000000000010000000000000001000000000010010000000000000000000000010001001000110000000100000000011000000000000000000010000000000101000000000000001001010000010000000100010000001000000000000000000000000000100100000000000101010100000000000000000000000010000000000000000000000000000000100010000000000000000000001000000000000000000100000010001000000000000100011001000000110010001000000000000000000000000000000000000001000000001000000000000000000010000000000000000000000000000100000000100000000100100000010000100000000000000000000000000000000000000000100000000000000100000000000000000000000000000000000000110000001001001000000000010000000000000000000001000010000010000000000000101000001001000000000100000000000000000000000010000000000000000000010000001000000000100000100010010000000000000100000000000100100000001010000000000000000000000000000000000001000000000000000000000000000000000001000000001000100000000000000010000000000000000000000000000000100001000000000000010
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4395
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4396 $$$$
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4397 Quingestanol acetate
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4398 NPC 12051113412D
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4399
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4400 34 38 0 0 0 0 999 V2000
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4401 6.1321 -1.3668 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4402 5.3353 -1.6014 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4403 6.6094 -2.0220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4404 6.1158 -0.3492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4405 6.9706 -1.0133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4406 5.3353 -2.4306 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4407 4.6153 -1.2131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4408 5.2082 -0.7871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4409 6.1321 -2.6853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4410 7.7646 -0.6047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4411 4.6153 -2.8431 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4412 3.9034 -1.6014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4413 3.9034 -2.4306 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4414 4.6153 -3.6764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4415 3.2046 -2.7454 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4416 3.9034 -4.0889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4417 3.1995 -3.6764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4418 2.4796 -2.4306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4419 2.4796 -4.0889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4420 1.7597 -2.8431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4421 1.7597 -3.6764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4422 1.0518 -4.0889 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4423 0.3238 -3.6764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4424 -0.4286 -4.0040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4425 0.2348 -2.8431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4426 -0.9787 -3.3892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4427 -0.5702 -2.6813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4428 3.1622 -2.0088 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4429 4.6089 -2.0088 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4430 3.8953 -3.3968 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4431 5.3274 -3.2551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4432 6.1094 0.4496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4433 6.7980 0.8547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4434 5.4144 0.8435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4435 2 8 1 1 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4436 3 9 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4437 5 10 3 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4438 6 11 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4439 7 12 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4440 11 13 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4441 11 14 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4442 13 15 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4443 14 16 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4444 15 17 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4445 15 18 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4446 17 19 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4447 18 20 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4448 19 21 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4449 21 22 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4450 22 23 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4451 23 24 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4452 23 25 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4453 24 26 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4454 25 27 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4455 6 9 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4456 12 13 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4457 16 17 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4458 20 21 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4459 26 27 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4460 15 28 1 1 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4461 1 2 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4462 11 29 1 1 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4463 1 3 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4464 13 30 1 6 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4465 1 4 1 1 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4466 6 31 1 6 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4467 1 5 1 6 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4468 4 32 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4469 2 6 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4470 32 33 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4471 2 7 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4472 32 34 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4473 M END
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4474 > <Name>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4475 Quingestanol acetate
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4476
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4477 > <MolecularFormula>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4478 C27H36O3
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4479
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4480 > <MolecularWeight>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4481 408.57
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4482
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4483 > <ExactMass>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4484 408.2664
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4485
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4486 > <HeavyAtoms>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4487 30
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4488
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4489 > <Rings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4490 5
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4491
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4492 > <AromaticRings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4493 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4494
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4495 > <MolecularVolume>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4496 427.03
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4497
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4498 > <RotatableBonds>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4499 4
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4500
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4501 > <HydrogenBondDonors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4502 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4503
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4504 > <HydrogenBondAcceptors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4505 3
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4506
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4507 > <SLogP>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4508 6.52
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4509
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4510 > <SMR>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4511 118.25
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4512
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4513 > <TPSA>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4514 35.53
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4515
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4516 > <Fsp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4517 0.74
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4518
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4519 > <Sp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4520 20
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4521
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4522 > <MolecularComplexity>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4523 38
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4524
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4525 > <PathLengthFingerprints>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4526 FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;BinaryString;Ascending;0000000000000001000000100000001000000010100000000001000000000000000000001000000000000010001000000000000010000100000000010000000010001011000010001000100000000011010000000000000000010000000000001000000000000000001000000000000100100010000101000010100000000000000000000100000000000000001011000000000000000000000100010000000000000000000000000000000000010100000000000000000011000000001000010000000000010000000000000000000000011100000100010001000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000100000010000000100000000000100100011000110000000000000000000000000001000000000000100100000001000000000000000000100000000000000000000000010000000001001001010010010000000000000000000001000000000010000000000000100000001001000000000000100000001000000000000100001000000010000001010000001000000001110000010000000000000000000000000000000100100000000010000000000000000000000000000000000000001000000010100000000000000000001001000000001000000000000000000010010000100100001000000000000000000001000000000000010
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4527
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4528 $$$$
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4529 Triamcinolone acetonide phosphate
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4530 NPC 12051113412D
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4531
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4716 > <MolecularWeight>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4717 365.96
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4718
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4719 > <ExactMass>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4720 363.8993
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4721
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4722 > <HeavyAtoms>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4723 19
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4724
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4725 > <Rings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4726 1
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4727
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4728 > <AromaticRings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4729 1
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4730
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4731 > <MolecularVolume>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4732 263.57
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4733
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4734 > <RotatableBonds>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4735 5
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4736
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4737 > <HydrogenBondDonors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4738 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4739
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4740 > <HydrogenBondAcceptors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4741 4
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4742
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4743 > <SLogP>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4744 5.60
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4745
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4746 > <SMR>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4747 78.01
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4748
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4749 > <TPSA>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4750 44.76
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4751
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4752 > <Fsp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4753 0.20
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4754
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4755 > <Sp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4756 2
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4757
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4758 > <MolecularComplexity>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4759 37
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4760
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4761 > <PathLengthFingerprints>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4762 FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;BinaryString;Ascending;0000001000000000001010000000000000000100000000010100001001000000000000000000000000000000010000000000100011000000000000010000000000000000000000000000000000000000000000000100010000000010001000000000000000000101000000001010100100000000010000100000100000000000101000000110001000000000000000000000000000001100000000000000000000000000000000010000000000000000010000000001000000100001100001000000000000000000000000001000000000000001000000000000100000000000000100010010000010000000001000000000000000000000000000110000001000000000001000000000000000001000000001100000000000000000000000000000001000000000101000000100000000000000000000100000010000000000000000000000000000000101000010001000000000000010000000000000100000100010000000000000000000000100000001000000000000101000000001100001000000100000000000000000000010000000010000000010001000000110000000000000100000000000100000000011000010001000000000000000000000000000011000000000000000000000100000000000000000000000000100001000001100000000000000000000001100000000011000000000001000000001
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4763
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4764 $$$$
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4765 Benphothiamine
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4766 NPC 12051113412D
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4767
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4768 31 32 0 0 0 0 999 V2000
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4769 -1.6758 0.5522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4770 -0.9614 0.9647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4771 -0.9614 1.7897 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4772 -1.6758 2.2022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4773 -1.6758 3.0272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4774 -0.9614 3.4397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4775 -0.9614 4.2647 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4776 -1.6758 4.6772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4777 -1.6758 5.5022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4778 -2.3903 4.2647 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4779 -2.3903 3.4397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4780 -3.1048 3.0272 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4781 -0.2469 2.2022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4782 -0.2469 3.0272 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4783 -0.2469 0.5522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4784 0.4676 0.9647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4785 1.1821 0.5522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4786 1.8965 0.9647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4787 2.6110 0.5522 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4788 3.0235 1.2667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4789 2.1985 -0.1623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4790 3.3255 0.1397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4791 -0.2469 -0.2728 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4792 0.4676 -0.6853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4793 1.1821 -0.2728 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4794 0.4676 -1.5103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4795 -0.2469 -1.9228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4796 -0.2469 -2.7478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4797 0.4676 -3.1603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4798 1.1821 -2.7478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4799 1.1821 -1.9228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4800 2 1 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4801 2 3 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4802 3 4 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4803 4 5 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4804 5 6 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4805 6 7 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4806 7 8 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4807 8 9 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4808 8 10 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4809 10 11 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4810 5 11 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4811 11 12 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4812 3 13 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4813 13 14 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4814 2 15 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4815 15 16 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4816 16 17 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4817 17 18 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4818 18 19 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4819 19 20 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4820 19 21 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4821 19 22 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4822 15 23 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4823 23 24 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4824 24 25 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4825 24 26 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4826 26 27 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4827 27 28 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4828 28 29 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4829 29 30 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4830 30 31 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4831 26 31 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4832 M END
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4833 > <Name>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4834 Benphothiamine
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4835
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4836 > <MolecularFormula>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4837 C19H23N4O6PS
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4838
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4839 > <MolecularWeight>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4840 466.45
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4841
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4842 > <ExactMass>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4843 466.1076
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4844
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4845 > <HeavyAtoms>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4846 31
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4847
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4848 > <Rings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4849 2
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4850
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4851 > <AromaticRings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4852 2
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4853
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4854 > <MolecularVolume>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4855 402.06
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4856
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4857 > <RotatableBonds>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4858 10
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4859
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4860 > <HydrogenBondDonors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4861 3
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4862
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4863 > <HydrogenBondAcceptors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4864 10
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4865
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4866 > <SLogP>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4867 3.26
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4868
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4869 > <SMR>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4870 116.68
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4871
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4872 > <TPSA>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4873 155.94
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4874
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4875 > <Fsp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4876 0.26
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4877
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4878 > <Sp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4879 5
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4880
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4881 > <MolecularComplexity>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4882 73
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4883
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4884 > <PathLengthFingerprints>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4885 FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;BinaryString;Ascending;0000000000001100001010100100100100000100000111010000001110011001010000001000000100001000000010000000010010000011000010001000000010001000000000010000010010100011000000000000000110010100101010000100000100000011000000100111001100000000010011000000000000000000000001000100000001000100000000000010000001001000000000010000101000001000000000001000000000001001010000000011000101000100100100000001000100000000001000000000000000100000000000000010000010010010000000010000000001101000001000010000110000110000100000100000101000000000011010000000000010100000000000100100100100110001000000100000010000000000000010000010100000000000000000100001010000000000100000100010010000001110000001001000000000001010100010001001000111000000000110000000000000000100000101100010000000100000001000100001000001010000001000000000000000100000000000000000000100000010000000000000110000000000100000000001000010000100000000010000000000100100001010000000000000100010011010000100010011001010100110101000101000010001001000000000100100000110001000000000100000000000
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4886
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4887 $$$$
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4888 Tamoxifen
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4889 NPC 12051113412D
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4890
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4891 28 30 0 0 0 0 999 V2000
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4892 -0.9631 -0.5729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4893 -1.6707 -0.1622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4894 -0.2174 -0.1622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4895 -0.9631 -1.4463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4896 -1.6707 0.6628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4897 -2.3990 -0.5729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4898 0.4902 -0.5729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4899 -0.2174 0.6628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4900 -0.2589 -1.8121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4901 -1.6810 -1.8121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4902 -0.9596 1.0701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4903 -2.3817 1.0666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4904 -3.1100 -0.1553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
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deepakjadmin
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4950 M END
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deepakjadmin
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4952 Tamoxifen
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deepakjadmin
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4953
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deepakjadmin
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deepakjadmin
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deepakjadmin
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4956
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
parents:
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4965
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deepakjadmin
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deepakjadmin
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deepakjadmin
parents:
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deepakjadmin
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deepakjadmin
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deepakjadmin
parents:
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
parents:
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deepakjadmin
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deepakjadmin
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4979 0
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deepakjadmin
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deepakjadmin
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deepakjadmin
parents:
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
parents:
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4992
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deepakjadmin
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deepakjadmin
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deepakjadmin
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4995
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deepakjadmin
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deepakjadmin
parents:
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4997 6
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deepakjadmin
parents:
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4998
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deepakjadmin
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4999 > <MolecularComplexity>
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deepakjadmin
parents:
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5000 48
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deepakjadmin
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deepakjadmin
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deepakjadmin
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5004
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deepakjadmin
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5005 $$$$
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
parents:
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5068 M END
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deepakjadmin
parents:
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deepakjadmin
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deepakjadmin
parents:
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5071
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deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
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deepakjadmin
parents:
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deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
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deepakjadmin
parents:
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deepakjadmin
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4816e4a8ae95 Uploaded
deepakjadmin
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deepakjadmin
parents:
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deepakjadmin
parents:
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4816e4a8ae95 Uploaded
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deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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5085 1
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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5086
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
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5088 0
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deepakjadmin
parents:
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deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
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deepakjadmin
parents:
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5092
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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5095
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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5097 5
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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5098
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5099 > <HydrogenBondAcceptors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5100 9
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5101
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5102 > <SLogP>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5103 2.83
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5104
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5105 > <SMR>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5106 107.71
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5107
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5108 > <TPSA>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5109 155.82
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5110
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5111 > <Fsp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5112 0.42
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5113
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5114 > <Sp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5115 8
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5116
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5117 > <MolecularComplexity>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5118 52
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5119
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5120 > <PathLengthFingerprints>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5121 FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;BinaryString;Ascending;0000100000000000000000100000010000000100000100001001010000000000000000100000000000000010001000000000000011000000000000010000000010001001000000000000110000000011010000000100000000010001000000000000000000000000101000000000000100100010110000001000000001000000001000000110000000000000101011000000000001010000000000010010000000101000000010000010000000011001010000000001000001000000000000000000000000010000000000000100000000000100000010011001000010000000000000010000010000000000000000000000000000100000001000100000000000000000000000010010000000000000000000100100001001010100000000000100000000000000000000000000000100000000000000010000011000001000000001000010000000000010000000001010000000000010000001010100000000000000100100000000000100000100010001001000000100000100000000100001100000000000000000111000000010000001001000000000000010010000001000000000010000000000100100001010010000000000000000000000000000100000000000000000000000110000000000000000000000000000000000101000100000000001000000000000000000000000001001101000000000000010
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5122
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5123 $$$$
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5124 Fluocortolone
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5125 NPC 12051113412D
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5126
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5127 27 30 0 0 1 0 999 V2000
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5128 3.0053 -0.2236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5129 2.1803 -0.2236 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5130 1.6953 0.4439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5131 0.9107 0.1889 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5132 0.1963 0.6014 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5133 0.1963 1.4264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5134 -0.5182 1.8389 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5135 -0.5182 2.6639 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5136 -1.2327 1.4264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5137 -1.9472 1.8389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5138 -2.6616 1.4264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5139 -3.3761 1.8389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5140 -2.6616 0.6014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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deepakjadmin
parents:
diff changeset
5141 -1.9472 0.1889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5142 -1.2327 0.6014 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
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deepakjadmin
parents:
diff changeset
5143 -1.2327 -0.2236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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deepakjadmin
parents:
diff changeset
5144 -0.5182 0.1889 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
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deepakjadmin
parents:
diff changeset
5145 -0.5182 -0.6361 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5146 -1.2327 -1.0486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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deepakjadmin
parents:
diff changeset
5147 0.1963 -1.0486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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deepakjadmin
parents:
diff changeset
5148 0.9107 -0.6361 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5149 0.8520 -1.4590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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deepakjadmin
parents:
diff changeset
5150 1.6953 -0.8910 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5151 1.9503 -1.6756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5152 2.7573 -1.8472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5153 1.3982 -2.2887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5154 1.6532 -3.0734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5155 2 1 1 6 0 0 0
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deepakjadmin
parents:
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5156 2 3 1 0 0 0 0
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deepakjadmin
parents:
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5157 4 3 1 1 0 0 0
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deepakjadmin
parents:
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5158 5 4 1 0 0 0 0
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deepakjadmin
parents:
diff changeset
5159 5 6 1 6 0 0 0
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deepakjadmin
parents:
diff changeset
5160 6 7 1 0 0 0 0
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deepakjadmin
parents:
diff changeset
5161 7 8 1 1 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5162 7 9 1 0 0 0 0
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deepakjadmin
parents:
diff changeset
5163 9 10 2 0 0 0 0
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deepakjadmin
parents:
diff changeset
5164 10 11 1 0 0 0 0
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deepakjadmin
parents:
diff changeset
5165 11 12 2 0 0 0 0
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deepakjadmin
parents:
diff changeset
5166 11 13 1 0 0 0 0
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deepakjadmin
parents:
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5167 13 14 2 0 0 0 0
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deepakjadmin
parents:
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5168 15 14 1 0 0 0 0
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deepakjadmin
parents:
diff changeset
5169 15 9 1 0 0 0 0
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deepakjadmin
parents:
diff changeset
5170 15 16 1 1 0 0 0
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deepakjadmin
parents:
diff changeset
5171 17 15 1 6 0 0 0
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deepakjadmin
parents:
diff changeset
5172 17 5 1 0 0 0 0
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deepakjadmin
parents:
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5173 17 18 1 0 0 0 0
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deepakjadmin
parents:
diff changeset
5174 18 19 1 1 0 0 0
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deepakjadmin
parents:
diff changeset
5175 18 20 1 0 0 0 0
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deepakjadmin
parents:
diff changeset
5176 21 20 1 0 0 0 0
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deepakjadmin
parents:
diff changeset
5177 4 21 1 0 0 0 0
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deepakjadmin
parents:
diff changeset
5178 21 22 1 1 0 0 0
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deepakjadmin
parents:
diff changeset
5179 21 23 1 0 0 0 0
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deepakjadmin
parents:
diff changeset
5180 23 2 1 0 0 0 0
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deepakjadmin
parents:
diff changeset
5181 23 24 1 1 0 0 0
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deepakjadmin
parents:
diff changeset
5182 24 25 2 0 0 0 0
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deepakjadmin
parents:
diff changeset
5183 24 26 1 0 0 0 0
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deepakjadmin
parents:
diff changeset
5184 26 27 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5185 M END
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5186 > <Name>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5187 Fluocortolone
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5188
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5189 > <MolecularFormula>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5190 C22H29FO4
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5191
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5192 > <MolecularWeight>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5193 376.46
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5194
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5195 > <ExactMass>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5196 376.2050
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5197
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5198 > <HeavyAtoms>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5199 27
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5200
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5201 > <Rings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5202 4
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5203
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5204 > <AromaticRings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5205 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5206
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5207 > <MolecularVolume>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5208 370.39
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5209
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5210 > <RotatableBonds>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5211 2
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5212
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5213 > <HydrogenBondDonors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5214 2
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5215
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5216 > <HydrogenBondAcceptors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5217 4
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5218
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5219 > <SLogP>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5220 3.49
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5221
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5222 > <SMR>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5223 99.93
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5224
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5225 > <TPSA>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5226 74.60
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5227
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5228 > <Fsp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5229 0.73
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5230
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5231 > <Sp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5232 16
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5233
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5234 > <MolecularComplexity>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5235 47
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5236
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5237 > <PathLengthFingerprints>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5238 FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;BinaryString;Ascending;0000000000000001000000100100000010000010000010000001000000100000000000000000000100000000001010010000000010000000000000000000000010001001000100000000100000000011000000000110000000010000000000001001100000000000100000000000000000100010000000001000000000000000000000000100000000000000101000100000000100000000000000010000000000000000000000000000000110010010000100000010000101000010000000000000000000010000000000000000000000000000000110010001000000000000000000000000000000000000000000000000000000100000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000010000000000100000010000000000000000000000000000000000000000000000000000100001000000000010010000000000000000000000000010000000000000000000101000001001000000000000000000000000000000000000000000000000000000000000000000000010000000001010000000000010000000000000000101100000000000000000000000000000000000000000000000000010000000000000000000000000000001000000001000000000000000000000000000100000100000000000000000000100000000000000000
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5239
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5240 $$$$
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5241 Sulbactam pivoxil
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5242 NPC 12051113412D
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5243
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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deepakjadmin
parents:
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deepakjadmin
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deepakjadmin
parents:
diff changeset
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deepakjadmin
parents:
diff changeset
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deepakjadmin
parents:
diff changeset
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deepakjadmin
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deepakjadmin
parents:
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parents:
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deepakjadmin
parents:
diff changeset
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parents:
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parents:
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parents:
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deepakjadmin
parents:
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
parents:
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deepakjadmin
parents:
diff changeset
5292 M END
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5293 > <Name>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5294 Sulbactam pivoxil
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deepakjadmin
parents:
diff changeset
5295
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5296 > <MolecularFormula>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5297 C14H21NO7S
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5298
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5299 > <MolecularWeight>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5300 347.38
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deepakjadmin
parents:
diff changeset
5301
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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5302 > <ExactMass>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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5303 347.1039
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deepakjadmin
parents:
diff changeset
5304
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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5305 > <HeavyAtoms>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5306 23
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5307
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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5308 > <Rings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5309 2
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5310
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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5311 > <AromaticRings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5312 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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5313
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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5314 > <MolecularVolume>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5315 309.16
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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5316
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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5317 > <RotatableBonds>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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5318 6
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5319
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5321 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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5322
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5324 8
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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5325
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deepakjadmin
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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5327 2.15
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deepakjadmin
parents:
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5328
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deepakjadmin
parents:
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5329 > <SMR>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5330 80.12
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deepakjadmin
parents:
diff changeset
5331
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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5332 > <TPSA>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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5334
4816e4a8ae95 Uploaded
deepakjadmin
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5335 > <Fsp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
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5336 0.79
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deepakjadmin
parents:
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5337
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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5340
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deepakjadmin
parents:
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5341 > <MolecularComplexity>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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5342 64
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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5343
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deepakjadmin
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deepakjadmin
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5345 FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;BinaryString;Ascending;0000100000001100001000000000100100000000000000010000001000000000001000000000000010000100011000000000000010000000001110001000000010001000000100000000001000100011000000000010001001000100000000000110000000001000000010100101000110000000000000000000101000000010000001000100100001000000000011100000000000000000000010000000000000000000000000000000010001010010000000000000100100010000000101000101100000100100000000000000000000111000010000100011100000000000100000100000000010000000000000000000000001000000000000000000000001000000110000010000000000000110000000010100101000000000000000000000000000101000000000000110000000100000000110000001000000100000010000111010100100000010000000001000100000001010010010001010000000010000010010001000000100000111000110010010000001000001000000000011000100100010000100000010000000100000000000000010001000010100000000000000000001010000000001000000010010001000001000000100000000000000000000100000010100000010010100000001000000010010100000001100000100000101000100000001100000000110000000001110100000010000
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deepakjadmin
parents:
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5346
4816e4a8ae95 Uploaded
deepakjadmin
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diff changeset
5347 $$$$
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deepakjadmin
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
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deepakjadmin
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deepakjadmin
parents:
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5453 M END
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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5455 Alemcinal
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deepakjadmin
parents:
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5456
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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5459
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
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deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
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deepakjadmin
parents:
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5465
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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5468
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deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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5471
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deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
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5473 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5474
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5475 > <MolecularVolume>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5476 710.14
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5477
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5478 > <RotatableBonds>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5479 8
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5480
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5481 > <HydrogenBondDonors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5482 2
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5483
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5484 > <HydrogenBondAcceptors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5485 11
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5486
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5487 > <SLogP>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5488 8.92
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5489
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5490 > <SMR>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5491 192.05
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5492
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5493 > <TPSA>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5494 133.66
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5495
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5496 > <Fsp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5497 0.92
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5498
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5499 > <Sp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5500 35
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5501
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5502 > <MolecularComplexity>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5503 64
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5504
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5505 > <PathLengthFingerprints>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5506 FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;BinaryString;Ascending;0000000000000001000000100000000000000010000000000001001000001000000101000000100000000110001000000000000010000100000001000000000011001001000110001000100000000011000000000100000000010000000000001000000000000000101010000001000100101010100101000000100010000000010001000100000010000000001010100000001000000000000100010001000000000000000000000000001100010000000000000000000001001000000000101000000000010000000000000000000000111000000101010101000010000000000010000000010010000000000000000001000000000000000010000000001000000000100000000011000000000110000000000100000010100110001000000000000000000000000000010010000100000000100000000001001100100000000001001000000000000010000000011001000110011010010000010000000000001000001010010000110000000111011001001100000000000000100001000001001000100000000001010000000010001001000000000110010010001000000000001000010001010000100100010000010000101000000000000000000000010010000001110000010100000000000010000000001000000001000000100000000000011011000000101001000000000010000000001001000000010110
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5507
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5508 $$$$
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5509 Lobeline
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5510 NPC 12051113412D
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5511
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5512 26 28 0 0 0 0 999 V2000
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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5513 -0.0172 0.9238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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5515 -0.7085 -0.3268 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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5516 -1.4305 0.0723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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5518 -2.1218 -1.1783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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5519 -2.8592 0.0457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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deepakjadmin
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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5525 -0.6931 -1.1516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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5526 0.0289 -1.5507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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5527 0.7356 -1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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5528 0.7202 -0.3001 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5529 1.4268 0.1256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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5530 2.1489 -0.2735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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5531 2.1643 -1.0983 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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deepakjadmin
parents:
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5532 2.8556 0.1523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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5534 4.2842 0.1789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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deepakjadmin
parents:
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deepakjadmin
parents:
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5536 3.5469 1.4029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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5538 -2.1526 0.4714 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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5539 1 2 1 0 0 0 0
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deepakjadmin
parents:
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5540 2 3 1 0 0 0 0
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deepakjadmin
parents:
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5541 3 4 1 6 0 0 0
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deepakjadmin
parents:
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5542 4 5 1 0 0 0 0
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deepakjadmin
parents:
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5543 5 6 1 6 0 0 0
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deepakjadmin
parents:
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5544 5 7 1 0 0 0 0
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deepakjadmin
parents:
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5545 7 8 1 0 0 0 0
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deepakjadmin
parents:
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deepakjadmin
parents:
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5547 9 10 1 0 0 0 0
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deepakjadmin
parents:
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deepakjadmin
parents:
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5549 11 12 1 0 0 0 0
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deepakjadmin
parents:
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deepakjadmin
parents:
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5551 3 13 1 0 0 0 0
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deepakjadmin
parents:
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deepakjadmin
parents:
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5553 14 15 1 0 0 0 0
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deepakjadmin
parents:
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5554 15 16 1 0 0 0 0
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deepakjadmin
parents:
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5555 2 16 1 0 0 0 0
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deepakjadmin
parents:
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5556 16 17 1 6 0 0 0
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deepakjadmin
parents:
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deepakjadmin
parents:
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5558 18 19 2 0 0 0 0
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deepakjadmin
parents:
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5559 18 20 1 0 0 0 0
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deepakjadmin
parents:
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5560 20 21 1 0 0 0 0
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deepakjadmin
parents:
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5561 21 22 2 0 0 0 0
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deepakjadmin
parents:
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5562 22 23 1 0 0 0 0
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deepakjadmin
parents:
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5563 23 24 2 0 0 0 0
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deepakjadmin
parents:
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5564 24 25 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5565 20 25 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5566 5 26 1 1 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5567 M END
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5568 > <Name>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5569 Lobeline
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5570
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5571 > <MolecularFormula>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5572 C22H27NO2
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5573
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5574 > <MolecularWeight>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5575 337.46
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5576
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5577 > <ExactMass>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5578 337.2042
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5579
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5580 > <HeavyAtoms>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5581 25
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5582
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5583 > <Rings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5584 3
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5585
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5586 > <AromaticRings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5587 2
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5588
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5589 > <MolecularVolume>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5590 340.38
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5591
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5592 > <RotatableBonds>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5593 6
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5594
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5595 > <HydrogenBondDonors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5596 1
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5597
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5598 > <HydrogenBondAcceptors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5599 3
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5600
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5601 > <SLogP>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5602 4.81
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5603
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5604 > <SMR>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5605 101.62
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5606
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5607 > <TPSA>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5608 40.54
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5609
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5610 > <Fsp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5611 0.41
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5612
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5613 > <Sp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5614 9
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5615
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5616 > <MolecularComplexity>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5617 52
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5618
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5619 > <PathLengthFingerprints>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5620 FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;BinaryString;Ascending;0100100000000000000000000000010000010010000000010001001001000000000000000000000000000000001001000000000010000000000000000000000010001001000100000000100000000011000000000000000010000000000000001000000000000100000000000011000000000000000000000000100000000000000001000100000000000000001000100000000000000000000000000000000000000000000000000000000110010000000000000001000000000000000100000000000000000000000000000000100000100000000000000101000001000000000010000000000000100000001000000001000000000000000000010000001000000000000000010000000000001001000000100000000000000000000000000000010000000000000000000010000000000000000000100001000000000000000000000000000000000100000000001000000000000010000000000000000000000000010100000000000100000101000000100000000000100000000010000000000000110000000000000000000000000000000000000000000000001010000000000001100000000000000100000001000000001000000000000000000000000110001000000000010000000010110000000000001000000001000100000000001000000001000000000000000001000010001100000000000000000001
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5621
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5622 $$$$
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5623 Loracarbef
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5624 NPC 12051113412D
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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5625
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
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5660 5 10 1 1 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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5662 8 12 1 0 0 0 0
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deepakjadmin
parents:
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5663 9 13 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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5664 9 14 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
diff changeset
5666 15 16 1 0 0 0 0
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deepakjadmin
parents:
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5667 15 17 2 0 0 0 0
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deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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5669 16 19 1 1 0 0 0
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deepakjadmin
parents:
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deepakjadmin
parents:
diff changeset
5671 18 21 2 0 0 0 0
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deepakjadmin
parents:
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5672 20 22 2 0 0 0 0
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deepakjadmin
parents:
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5673 21 23 1 0 0 0 0
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deepakjadmin
parents:
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5674 22 24 1 0 0 0 0
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deepakjadmin
parents:
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5675 3 5 1 0 0 0 0
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deepakjadmin
parents:
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5676 8 11 1 0 0 0 0
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deepakjadmin
parents:
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5677 23 24 2 0 0 0 0
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deepakjadmin
parents:
diff changeset
5678 2 25 1 6 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5679 M END
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5680 > <Name>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5681 Loracarbef
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5682
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5683 > <MolecularFormula>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5684 C16H16ClN3O4
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5685
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5686 > <MolecularWeight>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5687 349.77
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5688
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5689 > <ExactMass>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5690 349.0829
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5691
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5692 > <HeavyAtoms>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5693 24
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5694
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5695 > <Rings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5696 3
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5697
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5698 > <AromaticRings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5699 1
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5700
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5701 > <MolecularVolume>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5702 302.27
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5703
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5704 > <RotatableBonds>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5705 4
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5706
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5707 > <HydrogenBondDonors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5708 3
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5709
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5710 > <HydrogenBondAcceptors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5711 7
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5712
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5713 > <SLogP>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5714 1.28
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5715
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5716 > <SMR>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5717 86.71
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5718
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5719 > <TPSA>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5720 112.73
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5721
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5722 > <Fsp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5723 0.31
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5724
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5725 > <Sp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5726 5
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5727
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5728 > <MolecularComplexity>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5729 57
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5730
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5731 > <PathLengthFingerprints>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5732 FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;BinaryString;Ascending;0000000010000000000000101000001000010000000000011000011000001000000000000100010100001000001001000000000010000000000110011001000010011000000100001000100000000111000000000001000000010000000000001101000100100000000010001011101100110001000010000000000001000000000001001100100010000000111101100000000000101000000110010000001000000000000001000010000100010010000000000010000100000100000000000011001000010100000000000000100001100000000010000111000000000000000110010100000011001000011000101001100000000110100000010000100100100010001000010000100000100000000000110110000100110000000000000000000000100000000010000010010100001000100000100001000000000000010000110000000000010100000000011000000000001010110000001001100000010000010000001000000100000101000001011100000000101010011000000100000000110000010010000000000001100000000000000000000011011111000000000000100010010000101100000011000010001000010000100000000000001000001000000000000100000000010001000101000000000010000100000000001000000000000000000000000000000110000100001000000111000010
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5733
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5734 $$$$
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5735 Clobetasone
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5736 NPC 12051113412D
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5737
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5738 30 33 0 0 0 0 999 V2000
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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5739 2.8945 -5.5349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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5740 2.8945 -6.3606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5741 3.6074 -6.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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5742 3.6074 -5.1177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5743 4.3200 -5.5349 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5744 4.3210 -6.3606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5745 5.0329 -6.7704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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5746 5.7482 -6.3587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5747 5.0308 -5.1187 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5748 5.7429 -5.5353 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5749 5.7507 -3.8884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5750 5.0316 -4.2960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5751 6.4626 -4.3048 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5752 6.4520 -5.1257 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5753 7.7265 -4.7297 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5754 7.2505 -4.0562 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5755 2.1773 -6.7694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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5756 4.3126 -3.8790 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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5757 7.2460 -3.2269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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5758 7.9591 -2.8097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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5759 6.5285 -2.8139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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5760 7.9632 -3.6607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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5761 5.0259 -5.9434 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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5762 6.4440 -5.9476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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5763 8.5519 -4.6872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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5764 6.4565 -3.4785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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5765 5.7350 -4.7089 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5766 4.3126 -4.7089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5767 7.9549 -1.9840 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5768 7.2333 -5.3908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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5769 5 4 1 0 0 0 0
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deepakjadmin
parents:
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5770 5 6 1 0 0 0 0
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deepakjadmin
parents:
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5771 1 2 1 0 0 0 0
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deepakjadmin
parents:
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5772 2 17 2 0 0 0 0
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deepakjadmin
parents:
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5773 12 18 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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5774 5 9 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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5775 16 19 1 1 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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5776 6 7 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5777 19 20 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5778 7 8 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5779 19 21 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5780 8 10 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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5781 16 22 1 6 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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5782 9 10 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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5783 9 23 1 6 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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5784 14 24 1 6 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5785 15 25 1 1 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5786 1 4 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5787 13 26 1 1 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5788 2 3 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5789 10 27 1 1 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5790 9 12 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5791 5 28 1 1 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5792 10 14 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5793 20 29 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5794 13 11 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5795 11 12 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5796 3 6 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5797 14 30 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5798 13 14 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5799 16 13 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5800 30 15 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5801 16 15 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5802 M END
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5803 > <Name>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5804 Clobetasone
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5805
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5806 > <MolecularFormula>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5807 C22H26ClFO4
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5808
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5809 > <MolecularWeight>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5810 408.89
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5811
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5812 > <ExactMass>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5813 408.1504
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5814
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5815 > <HeavyAtoms>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5816 28
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5817
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5818 > <Rings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5819 4
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5820
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5821 > <AromaticRings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5822 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5823
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5824 > <MolecularVolume>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5825 382.96
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5826
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5827 > <RotatableBonds>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5828 2
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5829
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5830 > <HydrogenBondDonors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5831 1
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5832
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5833 > <HydrogenBondAcceptors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5834 4
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5835
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5836 > <SLogP>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5837 4.21
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5838
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5839 > <SMR>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5840 104.09
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5841
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5842 > <TPSA>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5843 71.44
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5844
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5845 > <Fsp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5846 0.68
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5847
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5848 > <Sp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5849 15
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5850
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5851 > <MolecularComplexity>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5852 47
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5853
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5854 > <PathLengthFingerprints>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5855 FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;BinaryString;Ascending;0000000000000001000000100000000010000010000010000001000000000000000000000000000110000000001010010000000010100000000000011000000010001001000100000000100000000011000000000010000000010000000000001100000000000000000000000000000001100010000001001000000000000000000000000100000000000000101000100000000100000000000000010000000000000000000000000000000110010010000100000010000101000010000000000000000000010000000000000000000000000000000010010001000000000000000100000000000000000000000000001000000000100000000000000100000000000001000000000000100000000000000000000010000000000000100100000000010000100000000000000000000100000010000000000000000010000000000000000000000000000000000000001000000000000010000000000000000000000000010000000000000000000101000001001000000000000000010001000000001000000000000000000000000000000000000000010000000000010000000010000000000010000000100100000000000000000000010000000000000000000000000000000000000000000000000000000100001000001001000000001000001000000000000000000000000000000000000000100000000000000000
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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5856
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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deepakjadmin
parents:
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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5930 M END
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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5931 > <Name>
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deepakjadmin
parents:
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5932 Estradiol cypionate
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deepakjadmin
parents:
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5933
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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5935 C26H36O3
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deepakjadmin
parents:
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5936
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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5938 396.56
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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5939
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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5941 396.2664
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deepakjadmin
parents:
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5942
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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5945
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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5947 5
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deepakjadmin
parents:
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5948
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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5950 1
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deepakjadmin
parents:
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5951
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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5953 401.47
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deepakjadmin
parents:
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5954
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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5956 5
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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5957
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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5959 1
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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5960
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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5962 3
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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5963
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deepakjadmin
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deepakjadmin
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deepakjadmin
parents:
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5966
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deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
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deepakjadmin
parents:
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5969
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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5972
4816e4a8ae95 Uploaded
deepakjadmin
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deepakjadmin
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deepakjadmin
parents:
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5975
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
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5980 42
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deepakjadmin
parents:
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deepakjadmin
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deepakjadmin
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deepakjadmin
parents:
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deepakjadmin
parents:
diff changeset
5985 $$$$
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parents:
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deepakjadmin
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deepakjadmin
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deepakjadmin
parents:
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6034 M END
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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6036 Cilobamine
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deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
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deepakjadmin
parents:
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6039 C17H23Cl2NO
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deepakjadmin
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4816e4a8ae95 Uploaded
deepakjadmin
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4816e4a8ae95 Uploaded
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parents:
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6043
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6044 > <ExactMass>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6045 327.1157
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6046
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6047 > <HeavyAtoms>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6048 21
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6049
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6050 > <Rings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6051 4
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6052
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6053 > <AromaticRings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6054 1
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6055
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6056 > <MolecularVolume>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6057 293.17
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6058
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6059 > <RotatableBonds>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6060 3
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6061
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6062 > <HydrogenBondDonors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6063 2
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6064
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6065 > <HydrogenBondAcceptors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6066 2
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6067
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6068 > <SLogP>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6069 4.94
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6070
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6071 > <SMR>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6072 88.89
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6073
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6074 > <TPSA>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6075 32.26
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6076
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6077 > <Fsp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6078 0.65
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6079
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6080 > <Sp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6081 11
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6082
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6083 > <MolecularComplexity>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6084 53
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6085
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6086 > <PathLengthFingerprints>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6087 FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;BinaryString;Ascending;0100000000000000000000001000001000010010000000010000001001000000000000000000010000000000001001000000000010000000000100010000000000001001000000000000100000000001000000000000010010000000000000001000000000000100000000000011000000000000010001000000100000000000000001000110000000000000000000000000000000000000000000010000000000000000000000000000000010010000000000000011000000000000001000000000000010000000000000000000100000100000000000000101100000000000000110000100000000000000001000000001000000000000000000010000000000000000000000010000000000001001000000100000000000000000000000010000011000000000000010000110000000000000000000100001000000000000000000000000000000010100000000001000000001001010010000000000100000000000000000000000000000000100000000000000000000101010001010000001000000110000000100000000000000000000000000000000000000001010000000000000100100010000000100000001000000001000000000000000000000000000001000000000000000000010010000000000001000000000000100000000000000000000000000000000001001000010001100000000001001000001
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6088
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6089 $$$$
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6090 Sitagliptin
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6091 NPC 12051113412D
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6092
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6093 28 30 0 0 1 0 999 V2000
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6094 -0.9659 1.3797 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6095 -1.0663 0.5609 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6096 -0.4073 0.0645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6097 0.3521 0.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6098 0.4524 1.2059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6099 1.0110 -0.1093 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6100 0.9107 -0.9282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6101 1.5696 -1.4246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6102 2.3290 -1.1021 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6103 2.4294 -0.2832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6104 1.7704 0.2132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6105 3.2392 -0.1256 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6106 3.6393 -0.8471 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6107 3.0768 -1.4506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6108 3.2344 -2.2604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6109 4.0442 -2.1028 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6110 2.4245 -2.4180 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6111 3.3919 -3.0702 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6112 -1.8256 0.2384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6113 -2.4846 0.7347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6114 -2.3842 1.5536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6115 -3.0432 2.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6116 -2.9428 2.8688 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6117 -3.8025 1.7275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6118 -4.4615 2.2238 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6119 -3.9029 0.9086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6120 -3.2439 0.4122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6121 -3.3443 -0.4067 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6122 2 1 1 1 0 0 0
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deepakjadmin
parents:
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6123 2 3 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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6124 3 4 1 0 0 0 0
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deepakjadmin
parents:
diff changeset
6125 4 5 2 0 0 0 0
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deepakjadmin
parents:
diff changeset
6126 4 6 1 0 0 0 0
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deepakjadmin
parents:
diff changeset
6127 6 7 1 0 0 0 0
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deepakjadmin
parents:
diff changeset
6128 7 8 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6129 8 9 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6130 9 10 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6131 10 11 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6132 6 11 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6133 10 12 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6134 12 13 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6135 13 14 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6136 9 14 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6137 14 15 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6138 15 16 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6139 15 17 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6140 15 18 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6141 2 19 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6142 19 20 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6143 20 21 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6144 21 22 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6145 22 23 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6146 22 24 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6147 24 25 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6148 24 26 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6149 26 27 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6150 20 27 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6151 27 28 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6152 M END
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6153 > <Name>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6154 Sitagliptin
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6155
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6156 > <MolecularFormula>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6157 C16H15F6N5O
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6158
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6159 > <MolecularWeight>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6160 407.31
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6161
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6162 > <ExactMass>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6163 407.1181
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6164
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6165 > <HeavyAtoms>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6166 28
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6167
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6168 > <Rings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6169 3
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6170
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6171 > <AromaticRings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6172 2
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6173
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6174 > <MolecularVolume>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6175 310.85
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6176
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6177 > <RotatableBonds>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6178 5
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6179
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6180 > <HydrogenBondDonors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6181 1
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6182
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6183 > <HydrogenBondAcceptors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6184 6
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6185
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6186 > <SLogP>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6187 2.59
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6188
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6189 > <SMR>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6190 84.06
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6191
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6192 > <TPSA>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6193 77.04
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6194
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6195 > <Fsp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6196 0.44
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6197
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6198 > <Sp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6199 7
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6200
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6201 > <MolecularComplexity>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6202 67
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6203
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6204 > <PathLengthFingerprints>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6205 FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;BinaryString;Ascending;0000101000001000010000100000001110010000000000010000001100001000000001000000010001001000001000011000100110001000000010000000100010001100000100000000100000100010000000100011100010001000110001110000000100000000000000000011000100000000101000100001000100000001000001000100000000000000001001101001010100000000000100000000000000000010000000000000001010010010000000100000010100000100000001000011001000100010111111000000100010100100001000000111100000000000100010000100000100000100111010010001100000000010000000010000000000000010100000100000010000100101000000100010000000010100011010100100010000000000000000100011000001000100000010100001000010000001000001100000000000010100010000001000001000010001000000001101000000001000100000000001000010000101000000000000000010101011000010001000000000111010100000010001000000001000000100000000001000001110000000000000100000000000000001010001000010011010100000000000000010000000001010000000000100000010110000000100011010000000010100000010000100000000000000000001000001000011101100010000000000000000
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6206
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6207 $$$$
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6208 Doxibetasol
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6209 NPC 12051113412D
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6210
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6211 29 32 0 0 0 0 999 V2000
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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deepakjadmin
parents:
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parents:
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parents:
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parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
diff changeset
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parents:
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deepakjadmin
parents:
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parents:
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deepakjadmin
parents:
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parents:
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parents:
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parents:
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parents:
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parents:
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parents:
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deepakjadmin
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deepakjadmin
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6273 M END
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deepakjadmin
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deepakjadmin
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deepakjadmin
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6276
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deepakjadmin
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deepakjadmin
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deepakjadmin
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6279
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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6285
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deepakjadmin
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deepakjadmin
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6288
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deepakjadmin
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deepakjadmin
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6290 4
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deepakjadmin
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6291
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deepakjadmin
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deepakjadmin
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6293 0
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deepakjadmin
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6294
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deepakjadmin
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deepakjadmin
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6296 370.39
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deepakjadmin
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6297
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deepakjadmin
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deepakjadmin
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6299 1
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deepakjadmin
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6300
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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6305 4
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deepakjadmin
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6306
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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6315
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deepakjadmin
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deepakjadmin
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deepakjadmin
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6318
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deepakjadmin
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deepakjadmin
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6320 16
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deepakjadmin
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6321
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deepakjadmin
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6322 > <MolecularComplexity>
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deepakjadmin
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6323 46
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deepakjadmin
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deepakjadmin
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deepakjadmin
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6326 FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;BinaryString;Ascending;0000000000000001000000100000000010000010000010000001000000000000000000100000000110000000001010010000000010000000000000000000000010001001000100000000100000000011000000000110000000010000000000001000000000000000100000000000000000100010000001001000000000000000000000000100000000000000101000100000000100000000000000010000000000000000000000000000000110010010000100000010000101000010000000000000000000010000000000000000000000000000000110010001000000000000000000000000000000000000000000000000000000100000000000000000000000000000000000000000000000000000000000000000000000000000100100000000000000000000000010000000000100000010000000000000000000000000000001000000000000000000000000001000000000010010000000000000000000000000010000000000000000000101000001001000000000000000000000000000000000000000000000000000000000000000000000010000000001010000000010000000000000000000100100000000000000000000000000000000000000000000000000010000000000000000000000000000001000001001000000001000001000000000000000000000000000000000000000100000000000000000
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deepakjadmin
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deepakjadmin
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6328 $$$$
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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6407 M END
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deepakjadmin
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deepakjadmin
parents:
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6409 Fazadinium
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deepakjadmin
parents:
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6410
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deepakjadmin
parents:
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deepakjadmin
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deepakjadmin
parents:
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deepakjadmin
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4816e4a8ae95 Uploaded
deepakjadmin
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deepakjadmin
parents:
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deepakjadmin
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4816e4a8ae95 Uploaded
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
diff changeset
6424 6
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6425
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6426 > <AromaticRings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6427 4
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6428
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6429 > <MolecularVolume>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6430 404.24
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6431
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6432 > <RotatableBonds>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6433 4
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6434
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6435 > <HydrogenBondDonors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6436 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6437
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6438 > <HydrogenBondAcceptors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6439 6
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6440
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6441 > <SLogP>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6442 6.77
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6443
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6444 > <SMR>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6445 138.25
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6446
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6447 > <TPSA>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6448 42.34
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6449
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6450 > <Fsp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6451 0.07
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6452
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6453 > <Sp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6454 2
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6455
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6456 > <MolecularComplexity>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6457 49
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6458
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6459 > <PathLengthFingerprints>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6460 FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;BinaryString;Ascending;1000100000001010000010000000010100100000001000010010010100001100001000011000000000010000000010101000100000000100100011100000000000000100100110000000000110100001010000001000000100000000100100010000101000000001000000000011000001011001010111000100000000000000001001100000000000101010000101000001001000001000000010000010000110000001001000000000010000000001000000001010001000000100000000000000000101000011001011100001001000110000000101100001010000000000000000010110000001000000001001011000000000000100000001001000001000000000000000101000000000000001000100100000010011010010000000101000110011000000000000100100000000000100010000110001010010000000010001000100100000000110000000001000000001101100100000011001000000001011111100000000000000010100000001000001000010110110010110001000000010000001100000010110000000010000100000000000000101001011000010001001100000010000101000000001000000010100000001000000001001001100111001000001000000001011100000100110000100001100110100010001000000000000000000100100001001011100101000000000000110000000
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6461
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6462 $$$$
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6463 Protokylol
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6464 NPC 12051113412D
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6465
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6466 24 26 0 0 0 0 999 V2000
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6467 -0.4771 0.4984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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6469 -1.1916 -0.7391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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6477 -3.3350 -0.3266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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deepakjadmin
parents:
diff changeset
6478 -2.6205 -0.7391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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6479 0.2374 -0.7391 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
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deepakjadmin
parents:
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6480 0.9518 -0.3266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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6481 1.6663 -0.7391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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6490 2.3808 0.4984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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6493 3 4 1 0 0 0 0
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deepakjadmin
parents:
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deepakjadmin
parents:
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6495 5 6 2 0 0 0 0
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deepakjadmin
parents:
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6496 6 7 1 0 0 0 0
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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6501 7 11 2 0 0 0 0
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deepakjadmin
parents:
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6502 11 12 1 0 0 0 0
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deepakjadmin
parents:
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6503 4 12 2 0 0 0 0
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deepakjadmin
parents:
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6504 2 13 1 0 0 0 0
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deepakjadmin
parents:
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6505 13 14 1 0 0 0 0
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deepakjadmin
parents:
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6506 14 15 1 0 0 0 0
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deepakjadmin
parents:
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6507 15 16 1 0 0 0 0
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deepakjadmin
parents:
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6508 15 17 1 0 0 0 0
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deepakjadmin
parents:
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6509 17 18 1 0 0 0 0
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deepakjadmin
parents:
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6510 18 19 2 0 0 0 0
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deepakjadmin
parents:
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6511 19 20 1 0 0 0 0
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deepakjadmin
parents:
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6512 20 21 1 0 0 0 0
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deepakjadmin
parents:
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6513 20 22 2 0 0 0 0
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deepakjadmin
parents:
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6514 22 23 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6515 22 24 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6516 17 24 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6517 M END
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6518 > <Name>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6519 Protokylol
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6520
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6521 > <MolecularFormula>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6522 C18H21NO5
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6523
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6524 > <MolecularWeight>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6525 331.36
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6526
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6527 > <ExactMass>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6528 331.1420
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6529
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6530 > <HeavyAtoms>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6531 24
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6532
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6533 > <Rings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6534 3
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6535
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6536 > <AromaticRings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6537 2
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6538
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6539 > <MolecularVolume>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6540 300.19
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6541
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6542 > <RotatableBonds>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6543 6
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6544
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6545 > <HydrogenBondDonors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6546 4
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6547
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6548 > <HydrogenBondAcceptors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6549 6
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6550
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6551 > <SLogP>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6552 2.65
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6553
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6554 > <SMR>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6555 89.47
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6556
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6557 > <TPSA>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6558 95.32
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6559
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6560 > <Fsp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6561 0.33
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6562
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6563 > <Sp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6564 6
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6565
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6566 > <MolecularComplexity>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6567 56
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6568
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6569 > <PathLengthFingerprints>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6570 FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;BinaryString;Ascending;1000000000000000010000001010001000000000000000010100001001000000000000001100010000000000001000000100000010000000000110000000000000001001000000001000000000000000000000000000100010000000100000000000010000000100000000000011000000000000000000000010000000000000000001000100000000000000000000000000000000010000000000000001001000000001000000000000000000000010001000000010000000010000001000000000000000000000000000000000100000100000000000000000000010000001000000000100000110000000001000110001000000000000010001010000000000000000100000000000000000001000000000100100000000001000000100000000010000000000000010000010000000000010000000100001001000100000000000000000000000010100000000101000000000001010010000000000000001000000010000000000000000000100100000000000000000100010001010000000000100110000000100000000000000000000000000000000000000000010000000000000100000010000000000000001000000001000000000000000000000001010001000000000000000000000000000010000000000000000100100000000000000000000000000000000000001000010001100000000000001000001
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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6571
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6572 $$$$
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6573 Methylprednisolone aceponate
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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6574 NPC 12051113412D
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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6575
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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6655 36 38 1 0 0 0 0
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deepakjadmin
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6656 M END
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deepakjadmin
parents:
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6657 > <Name>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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6658 Methylprednisolone aceponate
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deepakjadmin
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6659
4816e4a8ae95 Uploaded
deepakjadmin
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6660 > <MolecularFormula>
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deepakjadmin
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6661 C27H36O7
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deepakjadmin
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6662
4816e4a8ae95 Uploaded
deepakjadmin
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6663 > <MolecularWeight>
4816e4a8ae95 Uploaded
deepakjadmin
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6664 472.57
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deepakjadmin
parents:
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6665
4816e4a8ae95 Uploaded
deepakjadmin
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6666 > <ExactMass>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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6667 472.2461
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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6668
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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6669 > <HeavyAtoms>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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6670 34
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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6671
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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6672 > <Rings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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6673 4
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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6674
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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6675 > <AromaticRings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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6676 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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6677
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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6678 > <MolecularVolume>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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6679 471.91
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deepakjadmin
parents:
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6680
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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6681 > <RotatableBonds>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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6682 7
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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6683
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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6684 > <HydrogenBondDonors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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6685 1
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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6686
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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6687 > <HydrogenBondAcceptors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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6688 7
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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6689
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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6690 > <SLogP>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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6691 4.19
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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6692
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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6693 > <SMR>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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6694 124.82
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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6695
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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6696 > <TPSA>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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6697 106.97
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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6698
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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6699 > <Fsp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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6700 0.70
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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6701
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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6702 > <Sp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6703 19
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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6704
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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6705 > <MolecularComplexity>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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6706 47
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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6707
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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6708 > <PathLengthFingerprints>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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6709 FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;BinaryString;Ascending;0000000000000001000000100000001000000010000010000001000000000000000000000000000100000000001010000100000010000000000000000000000010001001000110000000100000000011000000000110000000010000000000001100000000000000101000000000000000100010100001000000000010000000010000000100000000000000101010100000001000000000000000010000000000000000000000000000000110010000000000000010000101000010000000000000000000010000000000000000000000001000000110010001000000000000000000000000000000000000000000000000000000100000000010001000000000000000000000000000000000000100000000000100000010000000000000000000000000000000000010010000000100000000000000000000000000000000000001000000000000000010000000001001000000010010000000000100000000001000011000010000000000000101000001001000000000000000000000000000000000000000000000000000000010000001000000000100000001010000000000000000000000000000100100000000010000100000000000000000000000010000000000010000000000000000000000000000001000000001000000000000000000010000000000000000000000000000000000101000000000000010
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deepakjadmin
parents:
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6710
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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6711 $$$$
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deepakjadmin
parents:
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deepakjadmin
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6713 NPC 12051113412D
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6714
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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4816e4a8ae95 Uploaded
deepakjadmin
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4816e4a8ae95 Uploaded
deepakjadmin
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4816e4a8ae95 Uploaded
deepakjadmin
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4816e4a8ae95 Uploaded
deepakjadmin
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4816e4a8ae95 Uploaded
deepakjadmin
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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6759 7 11 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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6760 19 21 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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6761 M END
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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6762 > <Name>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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6763 Raclopride
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6764
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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6765 > <MolecularFormula>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6766 C15H20Cl2N2O3
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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6767
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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6768 > <MolecularWeight>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6769 347.24
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6770
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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6771 > <ExactMass>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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6772 346.0851
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6773
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6774 > <HeavyAtoms>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6775 22
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6776
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6777 > <Rings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6778 2
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6779
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6780 > <AromaticRings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6781 1
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6782
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6783 > <MolecularVolume>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6784 300.67
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6785
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6786 > <RotatableBonds>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6787 5
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6788
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6789 > <HydrogenBondDonors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6790 2
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6791
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6792 > <HydrogenBondAcceptors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6793 5
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6794
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6795 > <SLogP>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6796 4.06
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6797
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6798 > <SMR>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6799 89.26
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6800
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6801 > <TPSA>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6802 61.80
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6803
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6804 > <Fsp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6805 0.53
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6806
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6807 > <Sp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6808 8
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6809
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6810 > <MolecularComplexity>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6811 66
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6812
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6813 > <PathLengthFingerprints>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6814 FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;BinaryString;Ascending;0000000000000000000000000010001000010000000000010000001001100000010000000100000000001000011110000000000000000000000010010001001010001000000000000000100000000010000000000000010000010000100000001000001000000000001000000011000000000000010000000010000000000000000001000110100000000000000000100010000000001000000100000000000000000100000000000000000000010000001000000000000110000100000100000000000000000100100010000010001000100000000000000110001010000000000110000000000100100000001000001000000000000000000000010000001000000000001000000000000000000000000000100100000000101000001000000010001000000000000000000010000000100000000000100001000000000000000000000010000000000100001000101000001000000010000000000001000000001000000000000000000000000100100000111000000000101000000000010100000000100000000101000000000000000000110000000000000000101010000000000010100000000000000000000101000010001010000000000000000000001100001000000000000000000001010000000000000000000100000100000000010000000000000010000000001000000010000000100000001000000000
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6815
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6816 $$$$
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6817 Clotixamide
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6818 NPC 12051113412D
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6819
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6820 30 33 0 0 0 0 999 V2000
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6821 -1.3813 -1.0725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6822 -2.0958 -1.4850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6823 -0.6668 -1.4850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6824 -1.3813 -0.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6825 -2.0958 -2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6826 -2.8103 -1.0725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6827 -0.6668 -2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6828 0.0476 -1.0725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6829 -0.6668 0.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6830 -1.3813 -2.7225 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6831 -2.8103 -2.7225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6832 -3.5247 -1.4850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6833 0.0476 -2.7225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6834 0.7621 -1.4850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6835 -0.6668 0.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6836 -3.5247 -2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6837 -4.2392 -1.0725 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6838 0.7621 -2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6839 0.0476 1.4025 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6840 0.7621 0.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6841 0.0476 2.2275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6842 1.4766 1.4025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6843 0.7621 2.6400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6844 1.4766 2.2275 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6845 2.1910 2.6400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6846 2.9055 2.2275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6847 3.6200 2.6400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6848 4.3345 2.2275 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6849 3.6200 3.4650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6850 5.0489 2.6400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6851 1 2 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6852 1 3 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6853 1 4 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6854 2 5 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6855 2 6 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6856 3 7 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6857 3 8 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6858 4 9 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6859 5 10 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6860 5 11 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6861 6 12 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6862 7 13 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6863 8 14 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6864 9 15 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6865 11 16 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6866 12 17 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6867 13 18 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6868 15 19 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6869 19 20 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6870 19 21 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6871 20 22 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6872 21 23 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6873 22 24 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6874 24 25 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6875 25 26 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6876 26 27 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6877 27 28 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6878 27 29 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6879 28 30 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6880 7 10 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6881 12 16 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6882 14 18 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6883 23 24 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6884 M END
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6885 > <Name>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6886 Clotixamide
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6887
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6888 > <MolecularFormula>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6889 C24H28ClN3OS
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6890
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6891 > <MolecularWeight>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6892 442.02
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6893
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6894 > <ExactMass>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6895 441.1642
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6896
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6897 > <HeavyAtoms>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6898 30
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6899
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6900 > <Rings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6901 4
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6902
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6903 > <AromaticRings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6904 2
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6905
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6906 > <MolecularVolume>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6907 406.91
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6908
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6909 > <RotatableBonds>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6910 6
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6911
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6912 > <HydrogenBondDonors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6913 1
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6914
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6915 > <HydrogenBondAcceptors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6916 4
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6917
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6918 > <SLogP>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6919 6.09
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6920
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6921 > <SMR>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6922 128.22
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6923
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6924 > <TPSA>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6925 35.58
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6926
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6927 > <Fsp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6928 0.38
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6929
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6930 > <Sp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6931 9
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6932
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6933 > <MolecularComplexity>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6934 66
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6935
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6936 > <PathLengthFingerprints>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6937 FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;BinaryString;Ascending;0000000000000000001000100000000010000010100000010100001000000000000000000100000000001001000000000000010000010000000000010000000110001000001100000000000000000011010000000000010000000000000100000100100000000000000000000011001000000000010000000000010011000000000001010110010010000000000100000000000000001000000100010000000000000000000000000000000010010000000000000000110000000100100000000001000000100000110000100000100000100000000000100010000000000000000100010010000000000000011000000001000000000000000000010000001101000000000000110000000000000110000001100100100000100000000001000000001000000101001000000010000000000000000000100001100000000000000000000000000000010100000000001000100001000000000110001000000000100000000000000001010110000101100001100000000001100000000000100100000000110100001000001000000000000000000000000100001000000010000000000000100000000001100000010101000010001000000000000000000001000000001000000000000100000010100000000001000000000100000100000000000000000000000001000000001001001010000100000000001000000000
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6938
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6939 $$$$
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6940 Rapacuronium
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6941 NPC 12051113412D
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6942
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6943 43 48 0 0 1 0 999 V2000
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6944 3.8077 -2.9558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6945 3.0007 -2.7843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6946 2.7458 -1.9997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6947 3.2978 -1.3866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6948 1.9388 -1.8281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6949 1.6839 -1.0435 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6950 2.1688 -0.3761 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6951 1.6839 0.2914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6952 0.8992 0.0364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6953 0.1848 0.4489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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parents:
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parents:
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4816e4a8ae95 Uploaded
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parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
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parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6980 1.8668 0.7509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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7024 29 34 1 0 0 0 0
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deepakjadmin
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7025 7 35 1 0 0 0 0
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
parents:
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7031 40 41 1 0 0 0 0
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deepakjadmin
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7032 41 42 1 0 0 0 0
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deepakjadmin
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7033 42 43 1 0 0 0 0
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deepakjadmin
parents:
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7034 35 43 1 0 0 0 0
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deepakjadmin
parents:
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7035 M CHG 1 35 1
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deepakjadmin
parents:
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7036 M END
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7037 > <Name>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7038 Rapacuronium
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7039
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7040 > <MolecularFormula>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7041 C37H61N2O4+
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7042
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7043 > <MolecularWeight>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7044 597.89
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7045
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7046 > <ExactMass>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7047 597.4631
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7048
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7049 > <HeavyAtoms>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7050 43
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7051
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7052 > <Rings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7053 6
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7054
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7055 > <AromaticRings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7056 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7057
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7058 > <MolecularVolume>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7059 625.06
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7060
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7061 > <RotatableBonds>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7062 9
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7063
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7064 > <HydrogenBondDonors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7065 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7066
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7067 > <HydrogenBondAcceptors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7068 6
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7069
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7070 > <SLogP>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7071 9.48
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7072
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7073 > <SMR>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7074 174.63
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7075
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7076 > <TPSA>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7077 55.84
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7078
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7079 > <Fsp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7080 0.89
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7081
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7082 > <Sp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7083 33
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7084
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7085 > <MolecularComplexity>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7086 58
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7087
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7088 > <PathLengthFingerprints>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7089 FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;BinaryString;Ascending;0000000000000000000000000000001000010010000000000000001001100000000000001000000000000000001001000000100010000000000000000000000010001001000110000010100000000011001000000000000000000001000000001000000010000000001000000001000000000000000001000000000000000010000001100100000000000000000010000000000000000100100000010000000010000000000000000000000000010010000000000001000000000000000000000000000000000010000000000000000000101000000000000100000000000000000010000000000000000000000000000000000000000000000000000000000011100000000000010000000000000100000000000100000010000000000000010000000000000000000010000010000000000000000000000001000000000000000000000000000000000010000000001001000000001010010000000000000000001000010010010000000000000101000001000000000000000000000000000010000000100000000000000000000010000001000000000100000000001000000000000000001000010000100101000000010000001000000000000000000000000000000000000000000000000010010000000000001000100001000000000000001000010000000000000000000000000010000000001000000000000010
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7090
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7091 $$$$
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7092 Atropine n-oxide
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7093 NPC 12051113412D
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7094
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7095 22 24 0 0 1 0 999 V2000
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7096 0.8111 0.6467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7097 0.4999 -0.1173 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7098 -0.3203 -0.0281 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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7099 1.0605 -0.5572 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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7100 0.7400 -1.2658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7101 0.1197 -1.6427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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7102 0.6396 -0.9304 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7103 1.6113 -0.9304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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7104 2.1275 -1.3591 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7105 1.9893 -0.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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7106 2.5393 -2.0740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7107 2.1261 -2.7880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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7108 1.3011 -2.7872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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7109 2.5379 -3.5029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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7110 3.3629 -3.5037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7111 3.7747 -4.2186 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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7112 2.1247 -4.2170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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7119 2 3 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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7121 4 5 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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7122 5 6 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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7123 6 7 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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7124 2 7 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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7125 7 8 1 1 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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7126 8 9 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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7127 9 10 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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7128 4 10 1 6 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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7129 9 11 1 1 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7130 11 12 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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7131 12 13 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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7132 12 14 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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7133 14 15 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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7134 15 16 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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7135 14 17 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7136 17 18 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7137 18 19 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7138 19 20 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7139 20 21 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7140 21 22 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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7141 17 22 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7142 M CHG 2 2 1 3 -1
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7143 M END
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7144 > <Name>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7145 Atropine n-oxide
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7146
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7147 > <MolecularFormula>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7148 C17H23NO4
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7149
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7150 > <MolecularWeight>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7151 305.37
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7152
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7153 > <ExactMass>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7154 305.1627
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7155
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7156 > <HeavyAtoms>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7157 22
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7158
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7159 > <Rings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7160 3
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7161
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7162 > <AromaticRings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7163 1
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7164
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7165 > <MolecularVolume>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7166 290.28
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7167
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7168 > <RotatableBonds>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7169 5
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7170
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7171 > <HydrogenBondDonors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7172 1
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7173
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7174 > <HydrogenBondAcceptors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7175 5
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7176
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7177 > <SLogP>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7178 3.09
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7179
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7180 > <SMR>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7181 83.77
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7182
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7183 > <TPSA>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7184 69.59
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7185
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7186 > <Fsp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7187 0.59
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7188
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7189 > <Sp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7190 10
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7191
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7192 > <MolecularComplexity>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7193 67
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7194
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7195 > <PathLengthFingerprints>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7196 FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;BinaryString;Ascending;0000000000000100000000000000000000010010000000010000001001000000000000000010000000000000001001000000000010000000000000000000000010101001000010000000100100000011000000000000000000000000000000101000000000000001001010000011000000001000100000000000000000000000010001000100100000000000001010000000000000000000000000010001000001000000000000000000000000010000000000000001000010000000000000000000100000000001000000000000100011101000010100000100000000000100000000000010000000000001001000000001000000000000000010010000000000000000000000010000100000000110000000100110000010000000000000000000100000000000000000000010000000000000000000100001100000000000000000000000000000000110000001001001000000000010000000000000000000001000001000010000000000000101001000001000000000100000000000000000000000110000010000000000000010000001000000000100000100001010000000000000100000000000000100000001010000001000000000000000000000001010001000000000000000000000010000000000001000100001000100000000000000010001000000001000000000000010000100001001000000000010
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7197
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7198 $$$$
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7199 Cefovecin
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7200 NPC 12051113412D
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7201
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7202 31 34 0 0 0 0 999 V2000
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7203 3.1170 -1.1591 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7204 2.3908 -1.5504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7205 1.6887 -1.1173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7206 1.7129 -0.2927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7207 2.4390 0.0987 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7208 3.1411 -0.3344 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7209 3.9657 -0.3586 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7210 3.9417 -1.1832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7211 2.3667 -2.3751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7212 1.6405 -2.7666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7213 3.0688 -2.8083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7214 0.2189 -1.1513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7215 0.9625 -1.5088 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7216 0.8523 -2.3264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7217 0.0406 -2.4742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7218 -0.3508 -1.7481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7219 4.5078 -1.7834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7220 4.5659 0.2075 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7221 5.3562 -0.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7222 5.5463 -0.8320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7223 5.9564 0.5368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7224 6.7466 0.3002 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7225 7.3468 0.8662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7226 7.1567 1.6690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7227 5.0723 2.4800 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7228 5.8751 2.6701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7229 6.3039 1.9653 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7230 5.7662 1.3396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7231 5.0050 1.6577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7232 6.1930 3.4313 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7233 3.3778 0.4559 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7234 1 2 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7235 2 3 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7236 3 4 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7237 4 5 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7238 5 6 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7239 6 7 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7240 7 8 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7241 1 8 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7242 1 6 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7243 9 10 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7244 9 11 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7245 2 9 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7246 12 13 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7247 13 14 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7248 14 15 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7249 15 16 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7250 12 16 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7251 13 3 1 6 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7252 8 17 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7253 19 20 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7254 19 21 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7255 23 24 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7256 22 23 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7257 21 22 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7258 25 26 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7259 26 27 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7260 27 28 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7261 28 29 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7262 25 29 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7263 26 30 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7264 21 28 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7265 18 19 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7266 7 18 1 6 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7267 6 31 1 1 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7268 M END
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7269 > <Name>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7270 Cefovecin
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7271
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7272 > <MolecularFormula>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7273 C17H19N5O6S2
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7274
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7275 > <MolecularWeight>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7276 453.49
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7277
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7278 > <ExactMass>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7279 453.0777
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7280
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7281 > <HeavyAtoms>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7282 30
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7283
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7284 > <Rings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7285 4
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7286
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7287 > <AromaticRings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7288 1
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7289
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7290 > <MolecularVolume>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7291 368.60
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7292
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7293 > <RotatableBonds>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7294 6
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7295
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7296 > <HydrogenBondDonors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7297 3
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7298
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7299 > <HydrogenBondAcceptors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7300 11
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7301
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7302 > <SLogP>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7303 1.42
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7304
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7305 > <SMR>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7306 111.25
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7307
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7308 > <TPSA>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7309 158.51
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7310
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7311 > <Fsp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7312 0.47
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7313
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7314 > <Sp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7315 8
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7316
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7317 > <MolecularComplexity>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7318 83
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7319
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7320 > <PathLengthFingerprints>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7321 FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;BinaryString;Ascending;0000000010011100001000100111101100110000001100111010001001101000010010110100010100001000011001000000000010010000001110011001010010111000000010000100100110100011011110000000000111000100001000101100000100100000111001100001001100010101010010000000100001000110101001000100000111000000101011000000000000100000001111010010000010100000110100000011010001110110000001000000100100110110001100001001010000110000000001001000100000111000010111101111111000001001000000010010000011111000111000100010100010011100110000000011101000000011111011111010100010000010000010010101110110110000100000000100000010101000000011000010001110000001000011100001000000000000010000111000101010010010100110011000100100011010110110001010100101011001110001011010000100001111000011011110000101010101010000000001000000101000010100001110000001101010001000001100010010010100001000000000000010110000100101000110110110011010000010100000000010000001000000100000010100000000010101000111000000011010100100000000100000011101001000000001100000101111001000101100000101100011
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7322
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7323 $$$$
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7324 Hetacillin
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7325 NPC 12051113412D
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7326
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7327 28 31 0 0 0 0 999 V2000
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7328 0.3585 -0.1679 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7329 1.1881 -0.1679 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7330 -0.4358 0.0678 0.0000 N 0 0 1 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7331 0.3585 -0.9879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7332 1.1881 -0.9879 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7333 1.9758 0.0904 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7335 -1.0782 -0.4004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7336 -0.2356 -1.5723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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deepakjadmin
parents:
diff changeset
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deepakjadmin
parents:
diff changeset
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deepakjadmin
parents:
diff changeset
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
diff changeset
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deepakjadmin
parents:
diff changeset
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
diff changeset
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parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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7363 4 9 2 0 0 0 0
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deepakjadmin
parents:
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deepakjadmin
parents:
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7365 6 11 1 0 0 0 0
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deepakjadmin
parents:
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7366 7 12 1 0 0 0 0
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deepakjadmin
parents:
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7367 7 13 2 0 0 0 0
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deepakjadmin
parents:
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7368 8 14 1 0 0 0 0
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deepakjadmin
parents:
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7369 8 15 1 0 0 0 0
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deepakjadmin
parents:
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deepakjadmin
parents:
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7371 10 17 1 6 0 0 0
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deepakjadmin
parents:
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7372 11 18 1 0 0 0 0
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deepakjadmin
parents:
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7373 11 19 1 0 0 0 0
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deepakjadmin
parents:
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7374 12 20 1 6 0 0 0
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deepakjadmin
parents:
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7375 17 21 1 0 0 0 0
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deepakjadmin
parents:
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7376 17 22 2 0 0 0 0
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deepakjadmin
parents:
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7377 20 23 2 0 0 0 0
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deepakjadmin
parents:
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7378 20 24 1 0 0 0 0
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deepakjadmin
parents:
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7379 23 25 1 0 0 0 0
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deepakjadmin
parents:
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7380 24 26 2 0 0 0 0
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deepakjadmin
parents:
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7381 25 27 2 0 0 0 0
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deepakjadmin
parents:
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7382 4 5 1 0 0 0 0
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deepakjadmin
parents:
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7383 10 11 1 0 0 0 0
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deepakjadmin
parents:
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7384 12 14 1 0 0 0 0
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deepakjadmin
parents:
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7385 26 27 1 0 0 0 0
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deepakjadmin
parents:
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7386 2 28 1 6 0 0 0
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deepakjadmin
parents:
diff changeset
7387 M END
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7388 > <Name>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7389 Hetacillin
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7390
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7391 > <MolecularFormula>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7392 C19H23N3O4S
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7393
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7394 > <MolecularWeight>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7395 389.47
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7396
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7397 > <ExactMass>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7398 389.1409
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7399
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7400 > <HeavyAtoms>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7401 27
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7402
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7403 > <Rings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7404 4
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7405
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7406 > <AromaticRings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7407 1
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7408
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7409 > <MolecularVolume>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7410 347.75
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7411
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7412 > <RotatableBonds>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7413 3
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7414
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7415 > <HydrogenBondDonors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7416 2
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7417
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7418 > <HydrogenBondAcceptors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7419 7
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7420
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7421 > <SLogP>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7422 2.84
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7423
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7424 > <SMR>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7425 103.32
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7426
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7427 > <TPSA>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7428 89.95
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7429
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7430 > <Fsp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7431 0.53
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7432
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7433 > <Sp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7434 10
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7435
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7436 > <MolecularComplexity>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7437 63
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7438
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7439 > <PathLengthFingerprints>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7440 FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;BinaryString;Ascending;0000100010001100000000001010101000000000000000011010011000000000000100110100011100001000001101000010000010001000001110001001100010001000000001000100000000100111000000000000000001000100000000000100001000000000001010100111000110000000000000000000001010000000000001100100100011000000000001100000000000100000001110000000000100000000100000000000010001010010000000000010100100001110000001000000100000000100000000000000100001110000110000100010100010000000000010000100000010001000011000001011000000000000001000010001001100000000011001000000100010000110000000110000100000110000000000000000000000001000000000000010001000000000000111100001000000000000011000111010100000010110000000011000110000001010010010001011100100010010010000001000000100000111000010011010000001100011001000000100000000110000000100000110100000100010000000000000000000000010000000001000100010010000000000000001000010001000000000000110000000000000001000000000000100000000010100010001000000010110100100001100010100000001000010000000100000000110000100001010000001000000
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7441
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7442 $$$$
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7443 Reboxetine
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7444 NPC 12051113412D
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7445
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7446 25 27 0 0 0 0 999 V2000
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7447 -0.3723 -0.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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7448 -0.3734 -1.1107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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7449 0.3414 -1.5235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7450 1.0578 -1.1102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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7451 1.0550 -0.2797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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7452 0.3396 0.1295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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deepakjadmin
parents:
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7453 0.3412 -2.3485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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deepakjadmin
parents:
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7454 -0.3734 -2.7609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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deepakjadmin
parents:
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7455 -0.3736 -3.5859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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deepakjadmin
parents:
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7456 1.7730 -1.5216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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deepakjadmin
parents:
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7457 2.4868 -1.1079 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
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deepakjadmin
parents:
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7458 3.2019 -1.5193 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
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deepakjadmin
parents:
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7459 2.4855 -0.2829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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deepakjadmin
parents:
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7460 3.1994 0.1251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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deepakjadmin
parents:
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7461 3.1985 0.9493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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7462 2.4828 1.3615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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deepakjadmin
parents:
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7463 1.7667 0.9434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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deepakjadmin
parents:
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7464 1.7711 0.1206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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deepakjadmin
parents:
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7465 3.1991 -2.3469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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deepakjadmin
parents:
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7466 3.9101 -2.7582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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deepakjadmin
parents:
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7467 4.6264 -2.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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deepakjadmin
parents:
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7468 4.6271 -1.5222 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
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deepakjadmin
parents:
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7469 3.9115 -1.1063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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deepakjadmin
parents:
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7470 3.1863 -0.6869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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deepakjadmin
parents:
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7471 1.7723 -0.6954 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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7474 14 15 1 0 0 0 0
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deepakjadmin
parents:
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7475 3 7 1 0 0 0 0
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deepakjadmin
parents:
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7476 15 16 2 0 0 0 0
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deepakjadmin
parents:
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7477 16 17 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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7478 7 8 1 0 0 0 0
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deepakjadmin
parents:
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7479 17 18 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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7480 18 13 1 0 0 0 0
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deepakjadmin
parents:
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7481 12 19 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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7482 3 4 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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7483 8 9 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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7484 1 2 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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7485 4 10 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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7486 4 5 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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7487 12 23 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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7488 19 20 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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7489 20 21 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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7490 21 22 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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7491 22 23 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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7492 10 11 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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7493 12 24 1 6 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7494 11 12 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7495 5 6 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7496 11 13 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7497 6 1 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7498 11 25 1 6 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7499 M END
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7500 > <Name>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7501 Reboxetine
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7502
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7503 > <MolecularFormula>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7504 C19H23NO3
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7505
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7506 > <MolecularWeight>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7507 313.39
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7508
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7509 > <ExactMass>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7510 313.1678
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7511
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7512 > <HeavyAtoms>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7513 23
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7514
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7515 > <Rings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7516 3
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7517
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7518 > <AromaticRings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7519 2
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7520
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7521 > <MolecularVolume>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7522 299.91
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7523
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7524 > <RotatableBonds>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7525 6
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7526
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7527 > <HydrogenBondDonors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7528 1
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7529
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7530 > <HydrogenBondAcceptors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7531 4
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7532
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7533 > <SLogP>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7534 4.62
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7535
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7536 > <SMR>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7537 92.50
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7538
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7539 > <TPSA>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7540 41.79
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7541
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7542 > <Fsp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7543 0.37
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7544
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7545 > <Sp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7546 7
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7547
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7548 > <MolecularComplexity>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7549 57
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7550
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7551 > <PathLengthFingerprints>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7552 FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;BinaryString;Ascending;0000000000000100000000000010011000000000000000010000001001000000000000000010000010000000001010000000000010000000000110000000000000001000000000000000000000000001000000000000000010000000100000100100010000000111000000000011000000000000000000100010110000000010000001000100000010000000001011000000000000000100000000000000000000000000000000000100000000000000101000000000000000000000000000000000100001000001000000001000100010100000000100000100000001001000000010000000010100100000001000000001100000000000000000010000000001000000100000000000000000001000000100100100000010001100001000000000010000000000000000000010000000000010010000100001011100000000000000001000000000000100100001111000000000011010010000000000010000000000000110000000000000000100101000000000000000100000000010000010000000110000000100010010100000000000000000000000000000001010000000000011100000000000000001000001010000001010000000000010000000001010001000000000010000000010010000000000001000000001000100000000000000000001000010001000001001000010001100000011000100000011
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7553
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7554 $$$$
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7555 Demeclocycline
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7556 NPC 12051113412D
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7557
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7558 36 39 0 0 0 0 999 V2000
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7559 5.3087 -4.2545 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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parents:
diff changeset
7743
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7744 > <MolecularFormula>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7745 C18H27O3S+
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7746
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7747 > <MolecularWeight>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7748 323.47
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7749
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7750 > <ExactMass>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7751 323.1681
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7752
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7753 > <HeavyAtoms>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7754 22
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7755
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7756 > <Rings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7757 2
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7758
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7759 > <AromaticRings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7760 1
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7761
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7762 > <MolecularVolume>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7763 319.98
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7764
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7765 > <RotatableBonds>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7766 7
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7767
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7768 > <HydrogenBondDonors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7769 1
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7770
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7771 > <HydrogenBondAcceptors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7772 3
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7773
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7774 > <SLogP>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7775 3.45
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7776
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7777 > <SMR>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7778 92.93
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7779
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7780 > <TPSA>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7781 46.53
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7782
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7783 > <Fsp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7784 0.61
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7785
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7786 > <Sp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7787 11
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7788
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7789 > <MolecularComplexity>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7790 48
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7791
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7792 > <PathLengthFingerprints>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7793 FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;BinaryString;Ascending;0100000000000100000000000000000000000010000000010001000001000000000000000010100000000100001000000000000010000000000000000000000010001001000110000000100000000011000000000010000010000000000000101100000000000101001010100010000000000000000000000000001000000000000000000100100010000000000010100000000000000000000000000000000000000000000000000000000110010000000000000000000000000000000000000000100001000001000000000000100011001000000100000001000000000000010000000000010000000000001000000001000000000001000000010000000000000000010000000000100000001001000000100100100010000000001000000000010000000000000000000000000000000000000000100000000000000000000000000000000000000110000001001001000000000010000010000000000000001000000000000000000000000101000000000000000000100000000010000000000000010000000000000000000000000000000000000100000000000010000000000000100000000000000100000001010000000000000000000000000000000000001000000000000000000010000000000000001100001011000100000000000000000000000000000000000001100000001100001000000000000011
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7794
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7795 $$$$
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7796 Beclometasone
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7797 NPC 12051113412D
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7798
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7799 30 33 0 0 0 0 999 V2000
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7800 6.1857 -5.0274 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7801 6.8976 -5.4348 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7802 5.4715 -5.4348 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7803 6.1857 -4.2172 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7804 6.1764 -5.7417 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7805 7.6024 -5.0274 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7806 6.8976 -6.2427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7807 5.4715 -6.2427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7808 4.7504 -4.9643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7809 5.4855 -4.5989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7810 6.8906 -3.7723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7811 5.4527 -3.7489 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7812 7.6024 -4.2172 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7813 6.1998 -6.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7814 4.7739 -6.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7815 4.0595 -5.4348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7816 8.3870 -3.9475 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7817 7.6024 -3.4585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7818 8.8719 -4.6149 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7819 4.0595 -6.2427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7820 8.6344 -3.1588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7821 9.1186 -3.7386 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7822 9.7658 -4.5623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7823 3.4179 -6.6618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7824 9.4598 -2.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7825 8.0089 -2.4226 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7826 9.6697 -2.2084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7827 6.8925 -4.6121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7828 7.5970 -5.5852 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7829 8.3870 -5.2823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7830 1 3 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7831 1 4 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7832 1 5 1 6 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7833 2 6 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7834 2 7 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7835 3 8 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7836 3 9 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7837 3 10 1 1 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7838 4 11 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7839 4 12 1 1 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7840 7 14 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7841 8 15 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7842 9 16 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7843 13 18 1 1 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7844 15 20 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7845 17 21 1 1 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7846 17 22 1 6 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7847 19 23 1 1 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7848 20 24 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7849 21 25 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7850 21 26 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7851 25 27 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7852 8 14 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7853 11 13 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7854 16 20 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7855 2 28 1 1 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7856 1 2 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7857 6 29 1 6 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7858 6 30 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7859 13 6 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7860 17 13 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7861 30 19 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7862 17 19 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7863 M END
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7864 > <Name>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7865 Beclometasone
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7866
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7867 > <MolecularFormula>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7868 C22H29ClO5
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7869
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7870 > <MolecularWeight>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7871 408.92
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7872
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7873 > <ExactMass>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7874 408.1704
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7875
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7876 > <HeavyAtoms>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7877 28
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7878
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7879 > <Rings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7880 4
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7881
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7882 > <AromaticRings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7883 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7884
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7885 > <MolecularVolume>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7886 388.32
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7887
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7888 > <RotatableBonds>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7889 2
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7890
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7891 > <HydrogenBondDonors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7892 3
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7893
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7894 > <HydrogenBondAcceptors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7895 5
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7896
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7897 > <SLogP>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7898 3.31
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7899
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7900 > <SMR>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7901 106.72
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7902
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7903 > <TPSA>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7904 94.83
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7905
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7906 > <Fsp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7907 0.73
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7908
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7909 > <Sp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7910 16
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7911
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7912 > <MolecularComplexity>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7913 52
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7914
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7915 > <PathLengthFingerprints>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7916 FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;BinaryString;Ascending;0000000100000001000010100000000000000010000010000001000000000000000000000000000100000000001010000000000010000000000000011000000010001001000100000000100000000011000000000110000000010000000000001100000000000000110000000000000001100010100001000000000000000000000000000100000000000000101000100000000010000000000000010000000000000000000001000000000110010000000000000010000101000010000000000000001000010000000000000000000000000000000110010001000000000000000100100000000000000000000000001000000000100000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000100000000010000000000100000000000000000000000000000000000001000000000000000000000000001000000000010010000000000000000000000000010001000000000000000101000001001000000000000000000001000000000000000000000000000000000000000000000000000000000001010000000000000000000000000000100110000000000000000000010000000000000000000000000000010000000000000000000000000000001000000001000000000000000000000000000000000000000001000000000000100000000000010000
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7917
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7918 $$$$
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7919 Terconazole
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7920 NPC 12051113412D
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7921
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7922 36 40 0 0 1 0 999 V2000
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7923 -1.7631 -6.0237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7924 -0.9561 -5.8522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7925 -0.4041 -6.4653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7926 -0.7012 -5.0676 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7927 0.1058 -4.8960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7928 0.3607 -4.1114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7929 -0.1913 -3.4983 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7930 -0.9983 -3.6698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7931 -1.2532 -4.4545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7932 0.0636 -2.7137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7933 0.8706 -2.5422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7934 1.1256 -1.7575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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7999 M END
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deepakjadmin
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8011
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8014
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8017
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8020
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8023
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8035
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8038
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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8156 M END
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deepakjadmin
parents:
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8157 > <Name>
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deepakjadmin
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8158 Enviomycin
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deepakjadmin
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8159
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deepakjadmin
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8160 > <MolecularFormula>
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deepakjadmin
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8161 C25H43N13O10
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deepakjadmin
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8162
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deepakjadmin
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8163 > <MolecularWeight>
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deepakjadmin
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8164 685.69
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deepakjadmin
parents:
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8165
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deepakjadmin
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8166 > <ExactMass>
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deepakjadmin
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8167 685.3256
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deepakjadmin
parents:
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8168
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deepakjadmin
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8169 > <HeavyAtoms>
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deepakjadmin
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8170 48
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deepakjadmin
parents:
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8171
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deepakjadmin
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8172 > <Rings>
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deepakjadmin
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8173 2
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deepakjadmin
parents:
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8174
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deepakjadmin
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8175 > <AromaticRings>
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deepakjadmin
parents:
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8176 0
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deepakjadmin
parents:
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8177
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deepakjadmin
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8178 > <MolecularVolume>
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deepakjadmin
parents:
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8179 623.48
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deepakjadmin
parents:
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8180
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deepakjadmin
parents:
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8181 > <RotatableBonds>
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deepakjadmin
parents:
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8182 11
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deepakjadmin
parents:
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8183
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deepakjadmin
parents:
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8184 > <HydrogenBondDonors>
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deepakjadmin
parents:
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8185 16
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deepakjadmin
parents:
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8186
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deepakjadmin
parents:
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8187 > <HydrogenBondAcceptors>
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deepakjadmin
parents:
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8188 23
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deepakjadmin
parents:
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8189
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deepakjadmin
parents:
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8190 > <SLogP>
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deepakjadmin
parents:
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8191 -5.59
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deepakjadmin
parents:
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8192
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deepakjadmin
parents:
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8193 > <SMR>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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8194 169.42
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deepakjadmin
parents:
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8195
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deepakjadmin
parents:
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8196 > <TPSA>
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deepakjadmin
parents:
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8197 390.36
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deepakjadmin
parents:
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8198
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deepakjadmin
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8199 > <Fsp3Carbons>
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deepakjadmin
parents:
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8200 0.60
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deepakjadmin
parents:
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8201
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deepakjadmin
parents:
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8202 > <Sp3Carbons>
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deepakjadmin
parents:
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8203 15
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deepakjadmin
parents:
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8204
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deepakjadmin
parents:
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8205 > <MolecularComplexity>
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deepakjadmin
parents:
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8206 68
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deepakjadmin
parents:
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8207
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deepakjadmin
parents:
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8208 > <PathLengthFingerprints>
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deepakjadmin
parents:
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8209 FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;BinaryString;Ascending;1000100000000000000000000100001000010000000000011000001001101000011000000100001000001000001011100000000010001000000010000001000010001000000100000001100000000111000000000000000000000000000000000000000001100000000000010001001100001001000010000010010010000000000001101100000010100000101000100000000000000000100111001000000000000000000000000000000100010010000000000000000100101100000000000011000000000010000000000000001000100001000000100110001000010001000010000000100001101000010000011010100000010100000000000001100110001000001000010000000001000100000000000100000000110100000000000000010010001100000110000010001001001000000010000001010000000000010000001000001001000000000000001001010001001110010010001000000000011010010000001101000100101101000001110000010000101000000001100000000000100000010000000000100000000000000000000011100000001000000000000000000010010000100100000100000010001000000010000000000000010010000000010001001100000100010000010010000010000000000000000100011000100001000000000000000000000110000000000000000100000010
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deepakjadmin
parents:
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8210
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deepakjadmin
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8211 $$$$
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parents:
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
parents:
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deepakjadmin
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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8272 1 13 1 0 0 0 0
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deepakjadmin
parents:
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8273 12 28 1 0 0 0 0
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deepakjadmin
parents:
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8274 M END
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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8275 > <Name>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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8276 Levotofisopam
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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8277
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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8278 > <MolecularFormula>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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8279 C22H26N2O4
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8280
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8282 382.45
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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8283
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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8284 > <ExactMass>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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8285 382.1893
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8286
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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8287 > <HeavyAtoms>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8288 28
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8289
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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8290 > <Rings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8291 3
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8292
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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8293 > <AromaticRings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8294 2
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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8295
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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8296 > <MolecularVolume>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8297 366.32
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8298
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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8299 > <RotatableBonds>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8300 6
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8301
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8302 > <HydrogenBondDonors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8303 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8304
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8305 > <HydrogenBondAcceptors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8306 6
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8307
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8308 > <SLogP>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8309 4.44
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8310
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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8311 > <SMR>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8312 110.87
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8313
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8314 > <TPSA>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8315 61.64
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8316
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8317 > <Fsp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8318 0.36
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8319
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8320 > <Sp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8321 8
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8322
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8323 > <MolecularComplexity>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8324 54
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8325
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8326 > <PathLengthFingerprints>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8327 FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;BinaryString;Ascending;0000000000000000000000000010000000000000100001010000000000000000000101001000000000001001001000000110000000000000000010000101000000001010001100010000100100000100000000000000000010000000100000000000010000000000000000000010000000000000000000000010000001000100000011100100000000110000000001000000001000010000010000000000000000000000100000010000100000000000101000000000000000011010001000000001000000110000000000000000100000101010000000000000000010000000000000100100000100000000001000010001000100000000000001010000000000010010000000100000000000000000000000100100000000011000000000100000010001000011000000000000000000000010000000100000000000000000101000000001011000000100000000101010000000001010000000000000000001001000000000000000000000000100100000000000000100101000000010100001000110010000000100001000000000000000000000010000100000000011000000000000100000000000001100000001000010000000000000100000000000001010001001000100000000001000100000000000000001000000100100000000000000000000011000000100000011000000000100000010000000000001
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8328
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8329 $$$$
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8330 Hydrocortisone phosphate
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8331 NPC 12051113412D
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8332
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8333 33 36 0 0 0 0 999 V2000
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8334 0.2369 0.3597 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8335 0.2369 -0.4681 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8336 1.0448 0.6194 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8338 0.2255 1.1219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8343 2.0382 0.6194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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8344 -1.1960 0.3597 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8348 0.4196 1.6385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8350 -1.9097 -0.8821 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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8358 -3.3426 -0.8821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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deepakjadmin
parents:
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8359 2.2123 2.4035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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8362 -3.3426 -1.7099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8363 -4.0621 -2.1238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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8364 -1.1960 -1.2931 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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8366 -0.4882 -0.0571 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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8368 1 3 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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8369 1 4 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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8370 1 5 1 1 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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8371 2 6 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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8372 2 7 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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8373 3 8 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8374 3 9 1 1 0 0 0
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deepakjadmin
parents:
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8375 3 10 1 6 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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8376 4 11 1 0 0 0 0
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deepakjadmin
parents:
diff changeset
8377 6 12 1 0 0 0 0
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deepakjadmin
parents:
diff changeset
8378 6 13 1 0 0 0 0
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deepakjadmin
parents:
diff changeset
8379 9 14 1 0 0 0 0
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deepakjadmin
parents:
diff changeset
8380 9 15 2 0 0 0 0
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deepakjadmin
parents:
diff changeset
8381 11 16 1 1 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8382 12 17 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8383 13 18 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8384 14 19 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8385 17 20 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8386 17 21 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8387 17 22 1 1 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8388 19 23 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8389 20 24 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8390 21 25 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8391 23 26 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8392 23 27 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8393 23 28 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8394 24 29 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8395 29 30 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8396 7 8 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8397 11 12 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8398 18 20 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8399 25 29 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8400 12 31 1 6 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8401 2 32 1 6 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8402 6 33 1 1 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8403 M END
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8404 > <Name>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8405 Hydrocortisone phosphate
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8406
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8407 > <MolecularFormula>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8408 C21H31O8P
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8409
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8410 > <MolecularWeight>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8411 442.44
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8412
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8413 > <ExactMass>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8414 442.1757
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8415
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8416 > <HeavyAtoms>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8417 30
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8418
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8419 > <Rings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8420 4
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8421
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8422 > <AromaticRings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8423 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8424
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8425 > <MolecularVolume>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8426 404.65
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8427
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8428 > <RotatableBonds>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8429 4
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8430
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8431 > <HydrogenBondDonors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8432 4
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8433
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8434 > <HydrogenBondAcceptors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8435 8
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8436
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8437 > <SLogP>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8438 3.10
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8439
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8440 > <SMR>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8441 107.29
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8442
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8443 > <TPSA>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8444 141.36
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8445
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8446 > <Fsp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8447 0.81
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8448
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8449 > <Sp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8450 17
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8451
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8452 > <MolecularComplexity>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8453 55
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8454
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8455 > <PathLengthFingerprints>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8456 FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;BinaryString;Ascending;0000000000000001000000110000010000000110000000000001000000000000000000000000000000000000001000000000010010000000000000000000000010001001000100000000100000000011000000000110000000010001000000001000000000000000100000000000000100100010100001000000000000000000000000000110000000000000101000100100000000000000000000010000000000001000000000000000010100011000010000000001000101000000000000000000000000010000000000000000000000000000000110010001000000000000000000010000000000000000000000000000000000000000000000100000000000000000000000000000000000000000000000100000000000010100000000000000000000000000000010000000000100000000010000000000010000000000000001000000000000000000000000001000000000010010000000000000000000000000010100000000000000000101000001001000000000000000000000100001001000000000000000000000000000000000000000000000001001010000000000000000000000000000100100000000000000000000000000000000000000000000000000010000000000000000001000000000001000000001000000001000100000000000000000000000000000000000001000000000000000000000
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8457
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8458 $$$$
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8459 Betamicin
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8460 NPC 12051113412D
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8461
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
parents:
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deepakjadmin
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deepakjadmin
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parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
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deepakjadmin
parents:
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deepakjadmin
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deepakjadmin
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deepakjadmin
parents:
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
parents:
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
parents:
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
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deepakjadmin
parents:
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deepakjadmin
parents:
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8529 23 22 1 1 0 0 0
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deepakjadmin
parents:
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8530 13 12 1 6 0 0 0
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deepakjadmin
parents:
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8531 M END
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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8532 > <Name>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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8533 Betamicin
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deepakjadmin
parents:
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8534
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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8535 > <MolecularFormula>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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8536 C19H38N4O10
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deepakjadmin
parents:
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8537
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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8538 > <MolecularWeight>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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8539 482.53
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deepakjadmin
parents:
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8540
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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8541 > <ExactMass>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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8542 482.2588
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deepakjadmin
parents:
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8543
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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8544 > <HeavyAtoms>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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8545 33
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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8546
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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8547 > <Rings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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8548 3
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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8549
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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8550 > <AromaticRings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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8551 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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8552
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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8553 > <MolecularVolume>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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8554 432.08
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deepakjadmin
parents:
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8555
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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8556 > <RotatableBonds>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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8557 6
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deepakjadmin
parents:
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8558
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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8559 > <HydrogenBondDonors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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8560 10
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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8561
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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8562 > <HydrogenBondAcceptors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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8563 14
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8564
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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8565 > <SLogP>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8566 -1.42
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8567
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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8568 > <SMR>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8569 119.42
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8570
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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8571 > <TPSA>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8572 252.53
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deepakjadmin
parents:
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8573
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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8574 > <Fsp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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8575 1.00
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8576
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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8577 > <Sp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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8578 19
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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8579
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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8580 > <MolecularComplexity>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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8581 56
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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8582
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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8583 > <PathLengthFingerprints>
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deepakjadmin
parents:
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8584 FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;BinaryString;Ascending;0100000000000000000000000000000000010010000000000000001000000000000101001000000010000000001001000000000010000000000100000000000001001001000010000000100000001001000000000000000000000000000000001000000000000000000010000001000000000000100000000000000010000010010000001100000010000000000010000000000000000000000000010001000000000000000000000000001000010000000000000000000000000000000000001000000000000000000000000000000000101000000000000000000000000000000000000000010010100000000000000000000000000000000010000000001000000000100000000001000000000110000000000100000010000000001000010000000000000000000010010110000000000000100000000001000000100000000001000000000000000000000000001001000000001010010000000000000000001000001010010000110000000110000000001000000000000000000000000011000000100000000001000000010000001001000000000100010000001000000000000100010001000000000101010000010000100000000010000000000000010010000000100000010100000000000000000000000000000010000000000000000000000001000000001001000000001010000000000001000000010010
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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8585
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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8586 $$$$
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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8587 Ecomustine
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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8588 NPC 12051113412D
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deepakjadmin
parents:
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8589
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deepakjadmin
parents:
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8590 20 20 0 0 1 0 999 V2000
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deepakjadmin
parents:
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8591 -0.7687 0.2812 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
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deepakjadmin
parents:
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8592 -1.1812 0.9957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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deepakjadmin
parents:
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8593 -2.0063 0.9957 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
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deepakjadmin
parents:
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8594 -2.4188 0.2812 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
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deepakjadmin
parents:
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8595 -2.0063 -0.4332 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
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deepakjadmin
parents:
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8596 -1.1812 -0.4332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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deepakjadmin
parents:
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8597 -2.4188 1.7102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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deepakjadmin
parents:
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8598 -2.0062 2.4247 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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deepakjadmin
parents:
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8599 -3.2438 0.2812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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deepakjadmin
parents:
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8600 -2.4188 -1.1477 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
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deepakjadmin
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8601 -2.0062 -1.8622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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deepakjadmin
parents:
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8602 -2.4187 -2.5766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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deepakjadmin
parents:
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8603 -1.1812 -1.8622 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
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deepakjadmin
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8604 -0.7688 -1.1477 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
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deepakjadmin
parents:
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8605 -0.7687 -2.5766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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deepakjadmin
parents:
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8606 0.0563 -2.5766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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deepakjadmin
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8607 0.4688 -3.2911 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
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deepakjadmin
parents:
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8608 0.0563 0.2812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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deepakjadmin
parents:
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8609 0.4688 -0.4332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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deepakjadmin
parents:
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8610 0.0562 -1.1477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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deepakjadmin
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8611 1 2 1 0 0 0 0
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deepakjadmin
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8612 2 3 1 0 0 0 0
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deepakjadmin
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deepakjadmin
parents:
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deepakjadmin
parents:
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8615 5 6 1 0 0 0 0
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
parents:
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8623 11 13 1 0 0 0 0
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deepakjadmin
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deepakjadmin
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deepakjadmin
parents:
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8626 15 16 1 0 0 0 0
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deepakjadmin
parents:
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8627 16 17 1 0 0 0 0
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deepakjadmin
parents:
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8628 1 18 1 6 0 0 0
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deepakjadmin
parents:
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8629 18 19 1 0 0 0 0
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deepakjadmin
parents:
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8630 14 20 2 0 0 0 0
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deepakjadmin
parents:
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8631 M END
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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8632 > <Name>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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8633 Ecomustine
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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8634
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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8635 > <MolecularFormula>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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8636 C10H18ClN3O6
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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8637
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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8638 > <MolecularWeight>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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8639 311.72
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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8640
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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8641 > <ExactMass>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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8642 311.0884
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8643
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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8644 > <HeavyAtoms>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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8645 20
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8646
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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8647 > <Rings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8648 1
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8649
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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8650 > <AromaticRings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8651 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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8652
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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8653 > <MolecularVolume>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8654 264.87
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8655
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8656 > <RotatableBonds>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8657 8
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8658
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8659 > <HydrogenBondDonors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8660 3
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8661
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8662 > <HydrogenBondAcceptors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8663 9
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8664
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8665 > <SLogP>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8666 1.40
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8667
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8668 > <SMR>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8669 72.44
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8670
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8671 > <TPSA>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8672 122.76
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8673
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8674 > <Fsp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8675 0.90
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8676
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8677 > <Sp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8678 9
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8679
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8680 > <MolecularComplexity>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8681 75
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8682
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8683 > <PathLengthFingerprints>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8684 FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;BinaryString;Ascending;0000001000001000000000000000000110000000001000010001001000000000000000000000001000010000001001100000000010000000000000011000000010001001000000000000100000000001000100000000000000000000000010001000000000000000000010000001000000000000100000000000010010001000000000100100000010000000000010000000000000000000000010000001000000000000000000000000000000010000000000000000000100001000000000000000000000000000000000000000000100101100000000000110000000000000000100000000010010000000000000000010000000010000000000000000001000000001100000001001000000000000010000000100000010000000001000000001001000000000000010000010001000000000000000000001000000100000000001000000001000000100000000001000000000001010010000000000000000001010001010000000110000000100000010011000000000001100000001000001000000100000000001100000100000001000000000000100010000001000000000000000010001000000000100010000010010100000001010000000000100100010000000100000000100000000000000000000000000000000000100000000000000000001000000001100000000000010000000001001000000000010
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8685
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8686 $$$$
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8687 Promegestone
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8688 NPC 12051113412D
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8689
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8690 26 29 0 0 1 0 999 V2000
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deepakjadmin
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deepakjadmin
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8746 M END
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
parents:
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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diff changeset
8876 > <Name>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8877 Eplerenone
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8878
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8879 > <MolecularFormula>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8880 C24H30O6
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8881
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8882 > <MolecularWeight>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8883 414.49
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8884
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8885 > <ExactMass>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8886 414.2042
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8887
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8888 > <HeavyAtoms>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8889 30
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8890
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8891 > <Rings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8892 6
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8893
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8894 > <AromaticRings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8895 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8896
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8897 > <MolecularVolume>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8898 391.78
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8899
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8900 > <RotatableBonds>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8901 2
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8902
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8903 > <HydrogenBondDonors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8904 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8905
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8906 > <HydrogenBondAcceptors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8907 6
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8908
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8909 > <SLogP>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8910 3.98
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8911
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8912 > <SMR>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8913 106.69
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8914
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8915 > <TPSA>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8916 84.27
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8917
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8918 > <Fsp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8919 0.79
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8920
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8921 > <Sp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8922 19
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8923
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8924 > <MolecularComplexity>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8925 46
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8926
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8927 > <PathLengthFingerprints>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8928 FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;BinaryString;Ascending;0000000000000001000000110000001000000010000000000001000000000000000000000000000000000110001000000000000011100000000000000000000010001001000110000000100000000011000000000100000000010000000000001100000000000000101000000000000000100010000001000000000000000000000000000100000000000000101011100000000000000000000000010000000000000000000000000000000100010000000000000000000001000000000000000000000000010100000000000000000000001000000111010001000010000000000000000000000000000000000000000000000000000000000000000000000000000000000000000011000000000100000000000100000010100100000000000000010000000000000010000000000100000000100000000000000010000000000001000000000000000010000000001001000000010010000000010000000000001000010000010000010100000101000001001000000000000000010001000000001000000000000000011000000010001001000000000100000001010000000000000000000000000000100100000000010000100000000000000000000000000000000000010000000000000000000000000100001000000001000000110000000000010000000000000000000000000000000000001000000000000110
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8929
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8930 $$$$
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8931 Atizoram
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8932 NPC 12051113412D
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8933
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8934 23 26 0 0 1 0 999 V2000
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8935 2.7594 3.3703 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8936 3.4739 2.9578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8937 4.1883 3.3703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8938 3.4739 2.1328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8939 4.1883 1.7203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8940 4.9028 2.1328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8941 4.9028 2.9578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8942 4.1883 4.1953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8943 4.9028 4.6078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8944 5.6173 1.7203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8945 6.3317 2.1328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8946 5.6173 0.8953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8947 6.3317 0.4827 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8948 7.0462 0.8953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8949 7.0462 1.7203 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8950 7.7607 0.4828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8951 2.0449 2.9578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8952 0.2438 2.3124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8953 0.6091 2.9729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8954 1.2494 3.4231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8955 1.0193 2.7027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8956 1.0894 4.2385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8957 1.7498 2.3324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8958 1 2 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8959 3 2 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8960 2 4 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8961 3 7 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8962 4 5 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8963 5 6 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8964 6 7 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8965 3 8 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8966 8 9 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8967 6 10 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8968 11 10 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8969 10 12 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8970 11 15 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8971 12 13 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8972 13 14 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8973 14 15 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8974 14 16 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8975 1 17 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8976 20 17 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8977 17 23 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8978 18 19 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8979 18 21 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8980 19 20 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8981 22 20 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8982 21 22 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8983 23 21 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8984 M END
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8985 > <Name>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8986 Atizoram
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8987
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8988 > <MolecularFormula>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8989 C18H24N2O3
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8990
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8991 > <MolecularWeight>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8992 316.39
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8993
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8994 > <ExactMass>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8995 316.1787
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8996
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8997 > <HeavyAtoms>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8998 23
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8999
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9000 > <Rings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9001 4
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9002
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9003 > <AromaticRings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9004 1
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9005
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9006 > <MolecularVolume>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9007 297.43
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9008
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9009 > <RotatableBonds>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9010 4
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9011
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9012 > <HydrogenBondDonors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9013 2
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9014
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9015 > <HydrogenBondAcceptors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9016 5
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9017
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9018 > <SLogP>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9019 3.51
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9020
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9021 > <SMR>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9022 88.49
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9023
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9024 > <TPSA>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9025 59.59
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9026
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9027 > <Fsp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9028 0.61
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9029
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9030 > <Sp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9031 11
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9032
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9033 > <MolecularComplexity>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9034 62
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9035
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9036 > <PathLengthFingerprints>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9037 FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;BinaryString;Ascending;0000000000000000000000001010001000000010000000010000001000000000000000011000010000000000001001000000000010000000100010000000000010001001000000000000100000000001000000000000000000000000100000000000010000000010010000000011000000000000000001000010010010000000000001000100000000000000000010000000000000010000000000000000000000000000000100000000000000010000101000000010000100011000001000000000000000000000000000000000100000101000000000000010000010000001001000000100000100000000001000000001000000010000000001010000000000000100000000000000000000000100000000100100000000001100000100000000000000000000000010000010001000000010000000100001001000000000000000001000000000010100000000101000000000000010000000000000010000000010000000000000000000000100100000010000000000100010000000100000000100110000000100000000100000000000100000000100000000000010000000001010100000010000000100001001010010000010000000000000000000001010001000000000000000000000000000010000001000000001100110000000000000000000000000000000001000000010000100000010000001000000
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9038
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9039 $$$$
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9040 Meropenem
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9041 NPC 12051113412D
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9042
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9043 28 30 0 0 0 0 999 V2000
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9044 -1.8523 -4.1643 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9045 -1.8523 -3.2814 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9046 -0.6541 -4.1643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9047 -2.7353 -4.1643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
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parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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parents:
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4816e4a8ae95 Uploaded
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parents:
diff changeset
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parents:
diff changeset
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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9262 M END
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deepakjadmin
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9263 > <Name>
4816e4a8ae95 Uploaded
deepakjadmin
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diff changeset
9264 Pipecuronium
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deepakjadmin
parents:
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9265
4816e4a8ae95 Uploaded
deepakjadmin
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deepakjadmin
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deepakjadmin
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9268
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deepakjadmin
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deepakjadmin
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deepakjadmin
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9271
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deepakjadmin
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deepakjadmin
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9274
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deepakjadmin
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deepakjadmin
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9277
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deepakjadmin
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deepakjadmin
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deepakjadmin
parents:
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9280
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deepakjadmin
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deepakjadmin
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9282 0
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deepakjadmin
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9283
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deepakjadmin
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deepakjadmin
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9286
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deepakjadmin
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deepakjadmin
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deepakjadmin
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9291 0
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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9295
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deepakjadmin
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9301
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deepakjadmin
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deepakjadmin
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9304
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deepakjadmin
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deepakjadmin
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deepakjadmin
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9310
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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9419 M END
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deepakjadmin
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deepakjadmin
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4816e4a8ae95 Uploaded
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deepakjadmin
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4816e4a8ae95 Uploaded
deepakjadmin
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4816e4a8ae95 Uploaded
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deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
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4816e4a8ae95 Uploaded
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deepakjadmin
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deepakjadmin
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4816e4a8ae95 Uploaded
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deepakjadmin
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4816e4a8ae95 Uploaded
deepakjadmin
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4816e4a8ae95 Uploaded
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deepakjadmin
parents:
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deepakjadmin
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4816e4a8ae95 Uploaded
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9443
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9444 > <RotatableBonds>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9445 9
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9446
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9447 > <HydrogenBondDonors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9448 14
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9449
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9450 > <HydrogenBondAcceptors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9451 19
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9452
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9453 > <SLogP>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9455
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9456 > <SMR>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9457 148.93
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9458
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9459 > <TPSA>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9462 > <Fsp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9464
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9465 > <Sp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9466 23
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9467
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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9468 > <MolecularComplexity>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9469 51
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9470
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9471 > <PathLengthFingerprints>
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deepakjadmin
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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9473
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
parents:
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deepakjadmin
parents:
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9571 M END
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9574
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9586
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9588 1
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9589
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9591 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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9592
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9595
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9597 5
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9601
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9604
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9607
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9610
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9613
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9616
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9619
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
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deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9626 $$$$
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
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parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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9679 M END
4816e4a8ae95 Uploaded
deepakjadmin
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9680 > <Name>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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9681 Dihydrocodeine
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9682
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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9683 > <MolecularFormula>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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9684 C18H23NO3
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9685
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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9686 > <MolecularWeight>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9687 301.38
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9688
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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9689 > <ExactMass>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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9690 301.1678
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9691
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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9692 > <HeavyAtoms>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9693 22
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9694
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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9695 > <Rings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9696 5
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9697
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9698 > <AromaticRings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9699 1
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9700
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9701 > <MolecularVolume>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9702 276.71
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9703
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9704 > <RotatableBonds>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9705 1
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9706
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9707 > <HydrogenBondDonors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9708 1
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9709
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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9710 > <HydrogenBondAcceptors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9711 4
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9712
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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9713 > <SLogP>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9714 2.87
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9715
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9716 > <SMR>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9717 84.58
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9718
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9719 > <TPSA>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9720 44.00
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9721
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9722 > <Fsp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9723 0.67
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9724
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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9725 > <Sp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9726 12
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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9727
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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9728 > <MolecularComplexity>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9729 62
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9730
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9731 > <PathLengthFingerprints>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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9732 FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;BinaryString;Ascending;0100010000000100010000001010011000010010000000010000001001000000000010001011011000000000001001100101000010000000100110000000000010001001000000001000101000000101101000000000000010011000100000001100110110000011000000100011000000000100000000000010101001000100100001000100000000000000000010000000000000110000100000010000000000000000000100000000000010010000101000000011000000010000001010000000000000100001000000000000101010101000000100000101000011000001000011000100010100100000001000010001000100001000100001010000000000000000000000011000000001000001000000100100000010001100001100000000010011000000000010010110000000100010000000100001001000000000000000011000011000010100000101101000000000010010000000000000010001001000010100000000000000000100100000000000000000101010001010000000000100110000100100000000000000000000100000000100000100001010000000000111100001010000101100000001010001001010000010100000000000001010001000000010010000000010010000010100001000000001100100000000001000000000000010000010001001000010000100000010100101100000
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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9733
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9734 $$$$
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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9735 Fubrogonium
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9736 NPC 12051113412D
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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9737
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
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deepakjadmin
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4816e4a8ae95 Uploaded
deepakjadmin
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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deepakjadmin
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
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4816e4a8ae95 Uploaded
deepakjadmin
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4816e4a8ae95 Uploaded
deepakjadmin
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9757 2.6399 0.4865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
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deepakjadmin
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4816e4a8ae95 Uploaded
deepakjadmin
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deepakjadmin
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deepakjadmin
parents:
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deepakjadmin
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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9776 14 19 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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9777 M CHG 1 3 1
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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9778 M END
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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9779 > <Name>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9780 Fubrogonium
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9781
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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9782 > <MolecularFormula>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9783 C14H23BrNO3+
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9784
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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9785 > <MolecularWeight>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9786 333.24
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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9787
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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9788 > <ExactMass>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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9789 332.0861
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9790
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9791 > <HeavyAtoms>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9792 19
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9793
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9794 > <Rings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9795 1
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9796
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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9797 > <AromaticRings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9798 1
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9799
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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9800 > <MolecularVolume>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9801 277.55
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9802
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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9803 > <RotatableBonds>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9804 8
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9805
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9806 > <HydrogenBondDonors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9807 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9808
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9809 > <HydrogenBondAcceptors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9810 4
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9811
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9812 > <SLogP>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9813 4.60
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9814
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9815 > <SMR>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9816 80.02
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9817
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9818 > <TPSA>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9819 39.44
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9820
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9821 > <Fsp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9822 0.64
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9823
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9824 > <Sp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9825 9
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9826
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9827 > <MolecularComplexity>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9828 57
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9829
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9830 > <PathLengthFingerprints>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9831 FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;BinaryString;Ascending;0100000100000000000000000000100000001000000000010000001000000100001000000000000000000000001000000010000010000000000000010000000011001000000000000001000000000011000000000000000000000000000000000000000000000100001000000001000000000000010000000000000000100000000001000100000001000000001010000000000000000000000100000001000001001000000000010000000010010010001000000000000000100100000100000000000001000000000000000000000000100000000000000100000000000000000010000000000000100000001000000000000000001100000000000000001000000100000100100000000100001000011000000100100010000000001000001000000000000000000000000010001010000000001000000001100000000000000000000000000000000110110000001000000000000010000000001110000000010000001001000000000000000100001010001000000000100000000000000000000000100000000000010000100010000000010000000000000000001000000000000000000000000000000000000001010000011000000000000000000000000010000000000000000000000000000000000000001000000000000100000000000000000001000000001000000000000010001000001011000010001010
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9832
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9833 $$$$
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9834 Dimethisterone
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9835 NPC 12051113412D
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9836
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9837 25 28 0 0 1 0 999 V2000
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9838 3.1171 -2.9826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9839 2.6416 -2.3084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9840 2.1662 -1.6342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9841 1.6908 -0.9599 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9842 1.7025 -1.7848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9843 2.1757 -0.2925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9844 1.6908 0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9845 0.9062 0.1200 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9846 0.1917 0.5325 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9847 0.1917 1.3575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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deepakjadmin
parents:
diff changeset
9848 -0.5228 1.7700 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
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deepakjadmin
parents:
diff changeset
9849 -0.5228 2.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9850 -1.2373 1.3575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9851 -1.9517 1.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9852 -2.6662 1.3575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9853 -3.3807 1.7700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9854 -2.6662 0.5325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9855 -1.9517 0.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9856 -1.2373 0.5325 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9857 -1.2373 -0.2925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9858 -0.5228 0.1200 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9859 -0.5228 -0.7050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9860 0.1917 -1.1175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9861 0.9062 -0.7050 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9862 0.8474 -1.5279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9863 1 2 1 0 0 0 0
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deepakjadmin
parents:
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9864 2 3 3 0 0 0 0
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deepakjadmin
parents:
diff changeset
9865 3 4 1 0 0 0 0
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deepakjadmin
parents:
diff changeset
9866 4 5 1 1 0 0 0
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deepakjadmin
parents:
diff changeset
9867 4 6 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9868 6 7 1 0 0 0 0
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deepakjadmin
parents:
diff changeset
9869 8 7 1 1 0 0 0
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deepakjadmin
parents:
diff changeset
9870 8 9 1 0 0 0 0
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deepakjadmin
parents:
diff changeset
9871 9 10 1 6 0 0 0
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deepakjadmin
parents:
diff changeset
9872 10 11 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9873 11 12 1 1 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9874 11 13 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9875 13 14 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9876 14 15 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9877 15 16 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9878 15 17 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9879 17 18 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9880 18 19 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9881 13 19 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9882 19 20 1 1 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9883 19 21 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9884 9 21 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9885 21 22 1 6 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9886 22 23 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9887 23 24 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9888 4 24 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9889 8 24 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9890 24 25 1 6 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9891 M END
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9892 > <Name>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9893 Dimethisterone
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9894
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9895 > <MolecularFormula>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9896 C23H32O2
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9897
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9898 > <MolecularWeight>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9899 340.50
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9900
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9901 > <ExactMass>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9902 340.2402
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9903
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9904 > <HeavyAtoms>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9905 25
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9906
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9907 > <Rings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9908 4
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9909
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9910 > <AromaticRings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9911 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9912
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9913 > <MolecularVolume>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9914 364.04
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9915
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9916 > <RotatableBonds>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9917 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9918
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9919 > <HydrogenBondDonors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9920 1
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9921
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9922 > <HydrogenBondAcceptors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9923 2
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9924
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9925 > <SLogP>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9926 4.81
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9927
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9928 > <SMR>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9929 100.17
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9930
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9931 > <TPSA>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9932 37.30
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9933
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9934 > <Fsp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9935 0.78
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9936
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9937 > <Sp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9938 18
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9939
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9940 > <MolecularComplexity>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9941 42
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9942
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9943 > <PathLengthFingerprints>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9944 FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;BinaryString;Ascending;0000000000000001000000110000000000000010000000000001000000000000000000000000000000000000001000000000010010000000000000000000000010001001000100000000100000000011000000000000000000010000000000001000000000000000000000000000000000100010000001000010000000000000000000000101000000000000101000100000000000000000000000010000000000000000000000000000000100010000000000000000000001000000001000000000000000010000000000010000000000000000000010010001000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000100000000000000000000000000001000000000000100000000001000000000000000000000000000000000000000000010000000001000001000000010000000000000000000000000010000000000000000000101000001001000000000000000000000000000000000000001000000000000000000000000000000000000000000010000000000000000000000000000100100000000000000000000000000000000000000000000000000000000000000000000000000000000001000000001000000000000000000000000000001000000000000000000000000000000000000000000
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9945
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9946 $$$$
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9947 Gefarnate
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9948 NPC 12051113412D
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9949
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9950 29 28 0 0 0 0 999 V2000
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9951 -1.6695 0.0462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9952 -0.9347 -0.3578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9953 -2.3849 -0.3578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9954 -1.6733 0.7001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9955 -0.2193 0.0462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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9956 -3.1120 0.0462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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deepakjadmin
parents:
diff changeset
9957 0.4924 -0.3578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9958 -3.8313 -0.3578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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deepakjadmin
parents:
diff changeset
9959 1.2233 0.0462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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deepakjadmin
parents:
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9960 -3.8313 -1.1848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9961 1.9426 -0.3578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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9966 -5.2892 -1.1848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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deepakjadmin
parents:
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deepakjadmin
parents:
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9968 -5.2892 -0.3578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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deepakjadmin
parents:
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deepakjadmin
parents:
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parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
diff changeset
10008 M END
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10009 > <Name>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10010 Gefarnate
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10011
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10012 > <MolecularFormula>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10013 C27H44O2
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10014
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10015 > <MolecularWeight>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10016 400.64
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10017
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10018 > <ExactMass>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10019 400.3341
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10020
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10021 > <HeavyAtoms>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10022 29
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10023
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10024 > <Rings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10025 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10026
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10027 > <AromaticRings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10028 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10029
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10030 > <MolecularVolume>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10031 477.40
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10032
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10033 > <RotatableBonds>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10034 15
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10035
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10036 > <HydrogenBondDonors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10037 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10038
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10039 > <HydrogenBondAcceptors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10040 2
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10041
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10042 > <SLogP>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10043 8.71
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10044
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10045 > <SMR>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10046 128.52
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10047
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10048 > <TPSA>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10049 26.30
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10050
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10051 > <Fsp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10052 0.59
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10053
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10054 > <Sp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10055 16
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10056
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10057 > <MolecularComplexity>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10058 29
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10059
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10060 > <PathLengthFingerprints>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10061 FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;BinaryString;Ascending;0000100000000000000000100000000000000000000100000000010000000000000000000000000000000000001000000000000010000000000000000000000010001000000010000000100000000011000000000100000000000000000000000000000000000000101000000000000000000010000000000000000001000000000001000100000000000000001010100000000000010000000000010000000000000000000000000000000000010000000000000000000001010000000000000000000000010000000000000100000000001000000001011000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000100001010000100000000000100000000000000000000000000001100000000000000000000001010000000000000000000000000000010000000001010000000010010010000000000000000000000100000000000000000000101000001001000000100000000010001000000000000000000000000100000000000000000001000000000000010000000001000000000000000000000100000000010010000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000110
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10062
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10063 $$$$
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10064 Bremazocine
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10065 NPC 12051113412D
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10066
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10067 23 26 0 0 0 0 999 V2000
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10068 -1.4424 1.7733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10069 -0.5903 1.4020 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10070 -2.1317 1.3576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10071 -1.7908 2.5968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10072 -0.3717 0.5217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10073 -2.4013 0.4862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10074 -1.8011 0.9135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10075 -0.9769 0.9493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10076 -2.8921 1.4701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10077 -2.0146 0.1166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10078 -1.4313 -0.4668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10079 0.0398 1.9345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10080 0.8161 1.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10081 0.4036 0.9405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10082 1.2285 0.9405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10083 1.5305 2.0675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10084 -3.7412 1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10085 -4.1616 0.6562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10086 -3.7571 -0.0628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10087 -2.9321 -0.0720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10088 -4.1775 -0.7727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10089 -2.5053 3.0093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10090 -1.3783 3.3113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10091 1 4 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10092 1 2 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10093 1 3 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10094 2 5 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10095 4 7 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10096 5 8 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10097 6 7 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10098 7 8 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10099 3 9 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10100 7 10 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10101 10 11 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10102 2 12 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10103 12 13 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10104 13 14 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10105 15 13 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10106 14 15 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10107 13 16 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10108 9 17 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10109 9 6 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10110 20 6 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10111 17 18 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10112 18 19 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10113 19 20 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10114 19 21 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10115 4 22 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10116 4 23 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10117 M END
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10118 > <Name>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10119 Bremazocine
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10120
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10121 > <MolecularFormula>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10122 C20H29NO2
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10123
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10124 > <MolecularWeight>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10125 315.45
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10126
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10127 > <ExactMass>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10128 315.2198
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10129
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10130 > <HeavyAtoms>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10131 23
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10132
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10133 > <Rings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10134 4
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10135
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10136 > <AromaticRings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10137 1
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10138
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10139 > <MolecularVolume>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10140 314.88
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10141
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10142 > <RotatableBonds>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10143 3
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10144
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10145 > <HydrogenBondDonors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10146 2
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10147
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10148 > <HydrogenBondAcceptors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10149 3
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10150
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10151 > <SLogP>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10152 4.36
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10153
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10154 > <SMR>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10155 93.73
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10156
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10157 > <TPSA>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10158 43.70
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10159
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10160 > <Fsp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10161 0.70
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10162
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10163 > <Sp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10164 14
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10165
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10166 > <MolecularComplexity>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10167 60
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10168
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10169 > <PathLengthFingerprints>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10170 FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;BinaryString;Ascending;0100000000000000010000001010011000000010000000010000001001000000000000000001010000000000001001000100000010000000000110000000000000001000000000001000100000000001000000000000000010000000100000000000000000000000000000000011110000000000000000000000100001000000000001000100000000000000000000000000000000110000000000000001000000000000000000000000000010000010001000000011000000010000001000000000000000100000000000000000100000100000000000000101000001000000000010000100000100000000001000000001000100001000000001010000000000100000000000010000000000000001000000100000000000000000000100000000010011000000000000000010000000000000000000100001000000000000000000000000010000010100000000001000000000001010010000000000000001000000010100000000000000000100000000000000000000101010001010000000000100110000000100000000000000000000000000000000000100001010000000000001100000010000001100000001000000001000000000100000000000000000001000000010010000000010010000000000000000000000000100000000001000000000000010000000000001000010000100000000000001100000
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10171
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10172 $$$$
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10173 Estrone sulfate
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10174 NPC 12051113412D
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10175
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10176 27 30 0 0 0 0 999 V2000
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10177 1.2465 -0.1480 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10178 0.5350 0.2533 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
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deepakjadmin
parents:
diff changeset
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deepakjadmin
parents:
diff changeset
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parents:
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deepakjadmin
parents:
diff changeset
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parents:
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parents:
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parents:
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parents:
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parents:
diff changeset
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parents:
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parents:
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deepakjadmin
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diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
parents:
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
parents:
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deepakjadmin
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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10230 17 19 1 0 0 0 0
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deepakjadmin
parents:
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10231 1 25 1 1 0 0 0
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deepakjadmin
parents:
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deepakjadmin
parents:
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10233 3 27 1 6 0 0 0
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deepakjadmin
parents:
diff changeset
10234 M END
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10235 > <Name>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10236 Estrone sulfate
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10237
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10238 > <MolecularFormula>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10239 C18H22O5S
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10240
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10241 > <MolecularWeight>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10242 350.43
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10243
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10244 > <ExactMass>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10245 350.1188
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10246
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10247 > <HeavyAtoms>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10248 24
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10249
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10250 > <Rings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10251 4
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10252
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10253 > <AromaticRings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10254 1
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10255
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10256 > <MolecularVolume>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10257 311.52
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10258
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10259 > <RotatableBonds>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10260 2
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10261
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10262 > <HydrogenBondDonors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10263 1
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10264
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10265 > <HydrogenBondAcceptors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10266 5
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10267
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10268 > <SLogP>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10269 4.54
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10270
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10271 > <SMR>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10272 88.15
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10273
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10274 > <TPSA>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10275 80.67
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10276
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10277 > <Fsp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10278 0.61
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10279
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10280 > <Sp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10281 11
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10282
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10283 > <MolecularComplexity>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10284 56
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10285
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10286 > <PathLengthFingerprints>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10287 FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;BinaryString;Ascending;0100000000000100000000000010000000010010000000010001000000000000011000000001001000000000001000000100000000000000000010000000000010001000000100000000101000000011000000010000000010001000100000000000100000000000000000000010000000000000000000000000000001000000000001000100000000000000000000100000000000010000000000000000000000100000100100000000000110000000001000000000000000010000101000000000000000100000100000000000101010000000000000000001000000000000000110010000000100000000001000000001000100000000000001010000000000000100000000000000000000000001000000100001000000000000000000000000010000000000000000000001000000000000000000100000000000000000000000000000010000000100001100001000000100000010000010000000001001000000000000000000001000100101000000000000000000101000000010000001000100010010000100101000000000000000000000000000000000000010000000000000100000000000001100000001000000000000000000100000000000000000001000000000000000000010000000000000001000000001000100000000000000000000000010000100000001000000000100000000000100000000
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10288
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10289 $$$$
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10290 Ergocalciferol
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10291 NPC 12051113412D
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10292
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10293 31 33 0 0 0 0 999 V2000
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10294 -0.2352 0.9092 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10295 -0.2352 0.0843 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10296 0.5494 1.1642 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10297 -0.9514 1.3200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10298 -0.4528 1.7096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10299 -0.9478 -0.3335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10300 0.8571 1.9334 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10301 -1.6744 0.8988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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10302 -0.9338 -1.1620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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10303 -1.6640 0.0737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10304 1.6725 2.0533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10305 0.3408 2.5709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10306 -1.6534 -1.5727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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10307 2.1830 1.4105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10308 -1.6534 -2.3977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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10309 2.9991 1.5416 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
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deepakjadmin
parents:
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10310 -0.9407 -2.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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10311 -2.3660 -2.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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10312 3.5154 0.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
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deepakjadmin
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10316 -2.3660 -3.6334 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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10317 3.2188 0.1342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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10320 -3.0716 -4.0547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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10321 -0.0878 -0.7478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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10322 1.3727 1.0767 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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10334 9 13 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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10340 16 19 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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10341 16 20 1 6 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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10342 17 21 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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10343 17 22 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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10345 19 24 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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10346 19 25 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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10347 21 26 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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10349 8 10 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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10350 23 26 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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10352 3 29 1 6 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10353 2 30 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10354 1 2 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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10355 3 1 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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10356 30 31 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10357 3 31 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10358 M END
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10359 > <Name>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10360 Ergocalciferol
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10361
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10362 > <MolecularFormula>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10363 C28H44O
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10364
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10365 > <MolecularWeight>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10366 396.65
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10367
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10368 > <ExactMass>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10369 396.3392
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10370
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10371 > <HeavyAtoms>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10372 29
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10373
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10374 > <Rings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10375 3
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10376
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10377 > <AromaticRings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10378 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10379
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10380 > <MolecularVolume>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10381 454.11
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10382
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10383 > <RotatableBonds>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10384 5
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10385
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10386 > <HydrogenBondDonors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10387 1
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10388
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10389 > <HydrogenBondAcceptors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10390 1
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10391
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10392 > <SLogP>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10393 7.93
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10394
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10395 > <SMR>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10396 126.15
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10397
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10398 > <TPSA>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10399 20.23
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10400
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10401 > <Fsp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10402 0.71
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10403
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10404 > <Sp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10405 20
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10406
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10407 > <MolecularComplexity>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10408 39
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10409
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10410 > <PathLengthFingerprints>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10411 FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;BinaryString;Ascending;0000000000000001000000100000000000000010000000000001000000000000000000000000000000000010001000000000000010000000000000010000000000001001000000000000100000000001010000000000000000010000000000001000000000000000100000000000000000100010000000000000000000000000001000000100000000000000001001000000000000000000000000010000000000000000000000000000000000010001000000000000000001000000000000000000000000010000000000000010000000000000000000010000000010000000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000000000000000000000000000001000100000000000000000000000000000010000000000100000000000000000000000000000000000000000000000000000010000000001000000000000010000001000000000000000000000000000000000000000100000001001000000000000100000000000000000000000000000000010001000000000000000000001000000000000000000000000000010000000000100100000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000100000000000000000000000000000000000000000000000000000000000000000
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10412
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10413 $$$$
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10414 Sitosterol alpha1
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10415 NPC 12051113412D
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10416
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10417 31 34 0 0 1 0 999 V2000
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10418 4.4039 -1.8072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10419 3.5969 -1.6357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10420 3.0449 -2.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10421 2.2379 -2.0773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10422 1.9830 -1.2926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10423 1.1760 -1.1211 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10424 0.6239 -1.7342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10425 0.9210 -0.3365 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10426 1.4060 0.3309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10427 0.9210 0.9984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10428 0.1364 0.7434 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10432 -2.0070 1.9809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10433 -2.7215 2.3934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10436 -4.1504 2.3934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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10437 -3.4359 1.1559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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10439 -2.0070 1.1559 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10442 -1.2925 -0.0816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10443 -0.5780 -0.4941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10444 0.1364 -0.0816 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10445 0.0777 -0.9045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10446 3.2998 -3.0334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10447 2.7478 -3.6465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10448 4.1068 -3.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10449 2 1 1 4 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10450 2 3 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10451 3 4 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10452 4 5 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10453 5 6 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10454 6 7 1 1 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10455 6 8 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10456 8 9 1 6 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10457 9 10 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10458 10 11 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10459 11 12 1 6 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10460 12 13 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10461 13 14 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10462 14 15 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10463 15 16 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10464 16 17 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10465 16 18 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10466 18 19 1 6 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10467 18 20 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10468 20 21 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10469 21 22 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10470 15 22 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10471 22 23 1 6 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10472 22 24 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10473 24 12 1 6 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10474 24 25 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10475 25 26 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10476 26 27 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10477 8 27 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10478 11 27 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10479 27 28 1 6 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10480 3 29 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10481 29 30 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10482 29 31 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10483 M END
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10484 > <Name>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10485 Sitosterol alpha1
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10486
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10487 > <MolecularFormula>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10488 C30H50O
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10489
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10490 > <MolecularWeight>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10491 426.72
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10492
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10493 > <ExactMass>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10494 426.3862
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10495
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10496 > <HeavyAtoms>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10497 31
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10498
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10499 > <Rings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10500 4
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10501
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10502 > <AromaticRings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10503 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10504
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10505 > <MolecularVolume>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10506 481.63
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10507
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10508 > <RotatableBonds>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10509 5
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10510
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10511 > <HydrogenBondDonors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10512 1
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10513
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10514 > <HydrogenBondAcceptors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10515 1
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10516
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10517 > <SLogP>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10518 8.48
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10519
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10520 > <SMR>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10521 133.25
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10522
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10523 > <TPSA>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10524 20.23
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10525
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10526 > <Fsp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10527 0.87
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10528
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10529 > <Sp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10530 26
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10531
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10532 > <MolecularComplexity>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10533 40
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10534
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10535 > <PathLengthFingerprints>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10536 FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;BinaryString;Ascending;0000000000000001000000100000000000000010000000000000000000000000000000000000000000000010001000000000000010000000000000000000000000001001000000000000100000000001000000000000000000010000000000001000000000000000000000000000000000100010000000000000000000000000000000000100000000000000001000000000000000000000000000010000000000000000000000000000000000010000000000000000000001000000000000000000000000010000000000000000000000000000000100010000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000100000000000000000000000000000010000000000100000000000000000000000000000000000000000000000000000000000000001000000000000010000000000000000000000000000000000000000000000100000001001000000000000000000000000000000000000000000000010000000000000000000000000000000000000000000000000000000000000000100100000000000000000000000000000000000000000000000000000000000000000000000000000000001000000001000000000000000000000000000000000000000000000000000000000000000000000000
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10537
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10538 $$$$
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10539 Glucametacin
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10540 NPC 12051113412D
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10541
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10542 36 38 0 0 1 0 999 V2000
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10544 3.4624 -0.1531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10545 2.7479 0.2594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10546 2.7479 1.0844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10547 2.0335 1.4969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10549 0.5344 1.3394 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10550 0.2794 2.1240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10552 0.8315 2.7371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10553 1.6384 2.5656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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deepakjadmin
parents:
diff changeset
10554 2.1905 3.1787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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deepakjadmin
parents:
diff changeset
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deepakjadmin
parents:
diff changeset
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deepakjadmin
parents:
diff changeset
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deepakjadmin
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4816e4a8ae95 Uploaded
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4816e4a8ae95 Uploaded
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diff changeset
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4816e4a8ae95 Uploaded
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diff changeset
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deepakjadmin
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diff changeset
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
parents:
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deepakjadmin
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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10597 17 19 2 0 0 0 0
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deepakjadmin
parents:
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deepakjadmin
parents:
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10599 20 21 1 0 0 0 0
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deepakjadmin
parents:
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10600 21 22 2 0 0 0 0
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deepakjadmin
parents:
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10601 21 23 1 0 0 0 0
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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10604 25 26 2 0 0 0 0
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deepakjadmin
parents:
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10605 24 27 1 0 0 0 0
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deepakjadmin
parents:
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10606 27 28 1 1 0 0 0
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deepakjadmin
parents:
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10607 27 29 1 0 0 0 0
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deepakjadmin
parents:
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deepakjadmin
parents:
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10609 29 31 1 0 0 0 0
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deepakjadmin
parents:
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10610 31 32 1 6 0 0 0
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deepakjadmin
parents:
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10611 31 33 1 0 0 0 0
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deepakjadmin
parents:
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10612 33 34 1 0 0 0 0
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deepakjadmin
parents:
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10613 19 35 1 0 0 0 0
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deepakjadmin
parents:
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10614 6 35 2 0 0 0 0
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deepakjadmin
parents:
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10615 35 36 1 0 0 0 0
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deepakjadmin
parents:
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10616 3 36 2 0 0 0 0
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deepakjadmin
parents:
diff changeset
10617 M END
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10618 > <Name>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10619 Glucametacin
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10620
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10621 > <MolecularFormula>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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10622 C25H27ClN2O8
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10623
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10624 > <MolecularWeight>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10625 518.94
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10626
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10627 > <ExactMass>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10628 518.1456
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10629
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10630 > <HeavyAtoms>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10631 36
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10632
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10633 > <Rings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10634 3
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10635
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10636 > <AromaticRings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10637 3
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10638
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10639 > <MolecularVolume>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10640 452.41
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10641
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10642 > <RotatableBonds>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10643 10
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10644
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10645 > <HydrogenBondDonors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10646 5
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10647
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10648 > <HydrogenBondAcceptors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10649 10
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10650
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10651 > <SLogP>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10652 2.03
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10653
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10654 > <SMR>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10655 133.75
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10656
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10657 > <TPSA>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10658 158.32
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10659
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10660 > <Fsp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10661 0.32
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10662
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10663 > <Sp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10664 8
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10665
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10666 > <MolecularComplexity>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10667 73
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10668
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10669 > <PathLengthFingerprints>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10670 FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;BinaryString;Ascending;1100000010010000000000001010001100010100000000010001001010010000001000001000010001000001101000000000100011000000000110010000000010011101000100001000101010000011000010001100000000000000100000101000010010000001000010000011000111001000100010000010000100000000000001000110100000000000001000100000000000001001010010000001000001001000001000000001000100010010101000000010000100010100001100000000001100000101000010001001101101100100000000010110000000010000000110010101011100100000011000000001000100101000001000010000001000000000000000000010100001000100000000101100000010001001000100000100011000000100000000100110001000000000001100110101000010000000010001100000001000110100000000101000000000101010110000000001000011010000011100011001000001000101100000111100000000101010001000000100001100110000000100010000001000001000111101000011000100101010000000000000100110010000001101000011000011001000000010100100000000001110101000011000001000000010111000000100100001000000100110001011001000000101000000000000001000000110000100000010111001100000
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10671
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10672 $$$$
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10673 Gadoteric acid
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10674 NPC 12051113412D
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10675
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10676 28 28 0 0 0 0 999 V2000
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deepakjadmin
parents:
diff changeset
10677 2.6400 -0.8449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10678 2.4165 -1.6390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10679 2.9586 -2.2609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10680 1.6084 -1.8055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10681 0.9675 -1.2860 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10682 1.3839 -0.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10683 1.3883 0.2513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10684 0.9796 0.9679 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10685 1.6117 1.4981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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deepakjadmin
parents:
diff changeset
10686 2.4189 1.3276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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deepakjadmin
parents:
diff changeset
10687 2.6403 0.5329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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deepakjadmin
parents:
diff changeset
10688 2.9595 1.9509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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deepakjadmin
parents:
diff changeset
10689 0.2674 1.3843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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deepakjadmin
parents:
diff changeset
10690 -0.5576 1.3887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10691 -1.2743 0.9800 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10692 -1.8071 1.6099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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10693 -1.6385 2.4175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10694 -0.8440 2.6397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10695 -2.2611 2.9588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10696 -1.6906 0.2678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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10697 -1.6950 -0.5572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10698 -1.2864 -1.2739 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10699 -1.9179 -1.8047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10700 -2.7262 -1.6391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10701 -2.9500 -0.8451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10702 -3.2687 -2.2607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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10703 -0.5741 -1.6902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10704 0.2509 -1.6946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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10705 1 2 1 0 0 0 0
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deepakjadmin
parents:
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10706 2 3 2 0 0 0 0
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deepakjadmin
parents:
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10707 2 4 1 0 0 0 0
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deepakjadmin
parents:
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10708 4 5 1 0 0 0 0
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deepakjadmin
parents:
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10709 5 6 1 0 0 0 0
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deepakjadmin
parents:
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10710 6 7 1 0 0 0 0
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deepakjadmin
parents:
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10711 7 8 1 0 0 0 0
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deepakjadmin
parents:
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10712 8 9 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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10713 9 10 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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10714 10 11 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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10715 10 12 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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10716 8 13 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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10717 13 14 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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10718 14 15 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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10719 15 16 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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10720 16 17 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10721 17 18 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10722 17 19 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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10723 15 20 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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10724 20 21 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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10725 21 22 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10726 22 23 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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10727 23 24 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10728 24 25 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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10729 24 26 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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10730 22 27 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10731 27 28 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10732 5 28 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10733 M END
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10734 > <Name>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10735 Gadoteric acid
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10736
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10737 > <MolecularFormula>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10738 C16H28N4O8
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10739
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10740 > <MolecularWeight>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10741 404.42
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10742
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10743 > <ExactMass>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10744 404.1907
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10745
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10746 > <HeavyAtoms>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10747 28
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10748
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10749 > <Rings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10750 1
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10751
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10752 > <AromaticRings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10753 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10754
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10755 > <MolecularVolume>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10756 376.76
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10757
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10758 > <RotatableBonds>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10759 8
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10760
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10761 > <HydrogenBondDonors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10762 4
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10763
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10764 > <HydrogenBondAcceptors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10765 12
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10766
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10767 > <SLogP>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10768 0.96
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10769
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10770 > <SMR>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10771 102.18
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10772
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10773 > <TPSA>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10774 162.16
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10775
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10776 > <Fsp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10777 0.75
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10778
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10779 > <Sp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10780 12
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10781
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10782 > <MolecularComplexity>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10783 41
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10784
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10785 > <PathLengthFingerprints>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10786 FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;BinaryString;Ascending;0000000000000000000000000000000000000000000000001000001000000000000000000100000000001000000000000000000010000000000000000000000010000000000000000000000000000110000000000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000000001000100000010000000000000000000000000000000000100000000000000000000000000000000000000010000000000000000000000000100000000000000000000000000000000000000000000100000000000000000000000000000000000000000000000001000000000000000000000000000000000000000000100000000000000000000000000000000000000000000000000100000000000000000000000000000000000000010000000000000000000000001000000000000010000000000000000000000000000001000000000001010010000000000000000000000000000001000000000000100000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000010010000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000100000000001000000000000000
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10787
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10788 $$$$
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10789 Triclobisonium
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10790 NPC 12051113412D
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10791
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10792 38 39 0 0 0 0 999 V2000
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10793 4.4544 -0.5782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10794 3.7399 -0.1657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10795 3.7399 0.6593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10796 4.4544 1.0718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10797 4.4544 1.8968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10798 5.1688 2.3093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10799 5.8833 1.8968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10800 5.1688 3.1343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10801 4.4544 3.5468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10802 3.7399 3.1343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10803 3.7399 2.3093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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deepakjadmin
parents:
diff changeset
10804 3.1792 1.7040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10805 2.9354 2.1263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10806 3.0254 -0.5782 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10807 3.4379 -1.2927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10808 2.6129 0.1362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10809 2.3110 -0.9907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10810 1.5965 -0.5782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10811 0.8820 -0.9907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10812 0.1675 -0.5782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10813 -0.5469 -0.9907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10814 -1.2614 -0.5782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10815 -1.9759 -0.9907 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10816 -1.5634 -1.7052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10817 -2.3884 -0.2763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10818 -2.6903 -1.4032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10819 -2.6903 -2.2282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10820 -3.4048 -0.9907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10821 -4.1193 -1.4032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10822 -4.8338 -0.9907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10823 -4.8338 -0.1657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10824 -4.1193 0.2468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10825 -5.5482 0.2468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10826 -6.2627 -0.1657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10827 -6.2627 -0.9907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10828 -5.5482 -1.4032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10829 -5.3044 -2.1914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10830 -5.7920 -2.1914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10831 1 2 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10832 2 3 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10833 3 4 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10834 4 5 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10835 5 6 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10836 6 7 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10837 6 8 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10838 8 9 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10839 9 10 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10840 10 11 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10841 5 11 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10842 11 12 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10843 11 13 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10844 2 14 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10845 14 15 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10846 14 16 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10847 14 17 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10848 17 18 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10849 18 19 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10850 19 20 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10851 20 21 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10852 21 22 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10853 22 23 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10854 23 24 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10855 23 25 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10856 23 26 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10857 26 27 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10858 26 28 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10859 28 29 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10860 29 30 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10861 30 31 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10862 31 32 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10863 31 33 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10864 33 34 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10865 34 35 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10866 35 36 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10867 30 36 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10868 36 37 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10869 36 38 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10870 M CHG 2 14 1 23 1
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10871 M END
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10872 > <Name>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10873 Triclobisonium
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10874
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10875 > <MolecularFormula>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10876 C36H74N2+2
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10877
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10878 > <MolecularWeight>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10879 534.99
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10880
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10881 > <ExactMass>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10882 534.5852
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10883
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10884 > <HeavyAtoms>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10885 38
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10886
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10887 > <Rings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10888 2
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10889
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10890 > <AromaticRings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10891 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10892
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10893 > <MolecularVolume>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10894 631.28
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10895
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10896 > <RotatableBonds>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10897 15
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10898
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10899 > <HydrogenBondDonors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10900 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10901
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10902 > <HydrogenBondAcceptors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10903 2
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10904
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10905 > <SLogP>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10906 11.10
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10907
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10908 > <SMR>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10909 172.39
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10910
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10911 > <TPSA>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10912 0.00
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10913
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10914 > <Fsp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10915 1.00
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10916
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10917 > <Sp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10918 36
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10919
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10920 > <MolecularComplexity>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10921 34
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10922
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10923 > <PathLengthFingerprints>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10924 FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;BinaryString;Ascending;0000000000000000000000000000001000010010000000000000001000000000000000000000000000000000001001000000000000000000000000000000000000001000000000000000100000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000000001000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000000000000000000000100000000000000100000000000000000010000000000000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000000000000000000000000000000000000000000000010000000000000000000000001000000000000000000000000000000000000000000001000000000000000000000000000000000000000010000000000000000000100000000000000000000000000000000000000000000100000000000000000000000000000000000000000000000001000000000000000000000000000000100000000000000001000000000000000000000000000000000010000000000000000010000000000001000000000000000000000001000000000000000000000000000000010000000000000000000000000
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10925
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10926 $$$$
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10927 Ximelagatran
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10928 NPC 12051113412D
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10929
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10930 36 38 0 0 1 0 999 V2000
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10931 -5.9062 1.7813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10932 -5.1918 2.1938 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10933 -6.6207 2.1938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10934 -4.4773 1.7813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10936 -4.4773 0.9563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10942 -0.7961 1.7728 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10943 -0.0800 2.1825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10944 0.6329 1.7671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10945 1.3490 2.1768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10947 2.7779 2.1712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10948 -2.2283 0.9534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
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diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10951 -1.9062 2.9111 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10952 0.1318 3.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
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deepakjadmin
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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11005 M END
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deepakjadmin
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11006 > <Name>
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deepakjadmin
parents:
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11007 Ximelagatran
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deepakjadmin
parents:
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11008
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deepakjadmin
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11009 > <MolecularFormula>
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deepakjadmin
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11010 C24H35N5O5
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deepakjadmin
parents:
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11011
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deepakjadmin
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deepakjadmin
parents:
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11013 473.57
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deepakjadmin
parents:
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11014
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deepakjadmin
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11015 > <ExactMass>
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deepakjadmin
parents:
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11016 473.2638
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deepakjadmin
parents:
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11017
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deepakjadmin
parents:
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11018 > <HeavyAtoms>
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deepakjadmin
parents:
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11019 34
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deepakjadmin
parents:
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11020
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deepakjadmin
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11021 > <Rings>
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deepakjadmin
parents:
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11022 3
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deepakjadmin
parents:
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11023
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deepakjadmin
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11024 > <AromaticRings>
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deepakjadmin
parents:
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11025 1
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deepakjadmin
parents:
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11026
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deepakjadmin
parents:
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11027 > <MolecularVolume>
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deepakjadmin
parents:
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11028 456.25
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deepakjadmin
parents:
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11029
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deepakjadmin
parents:
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11030 > <RotatableBonds>
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deepakjadmin
parents:
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11031 11
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deepakjadmin
parents:
diff changeset
11032
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deepakjadmin
parents:
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11033 > <HydrogenBondDonors>
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deepakjadmin
parents:
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11034 4
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deepakjadmin
parents:
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11035
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deepakjadmin
parents:
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11036 > <HydrogenBondAcceptors>
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deepakjadmin
parents:
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11037 10
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deepakjadmin
parents:
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11038
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deepakjadmin
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11039 > <SLogP>
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deepakjadmin
parents:
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11040 2.70
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deepakjadmin
parents:
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11041
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deepakjadmin
parents:
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11042 > <SMR>
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deepakjadmin
parents:
diff changeset
11043 128.27
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deepakjadmin
parents:
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11044
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deepakjadmin
parents:
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11045 > <TPSA>
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deepakjadmin
parents:
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11046 146.35
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deepakjadmin
parents:
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11047
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deepakjadmin
parents:
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11048 > <Fsp3Carbons>
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deepakjadmin
parents:
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11049 0.58
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deepakjadmin
parents:
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11050
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deepakjadmin
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11051 > <Sp3Carbons>
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deepakjadmin
parents:
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11052 14
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deepakjadmin
parents:
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11053
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deepakjadmin
parents:
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11054 > <MolecularComplexity>
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deepakjadmin
parents:
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11055 71
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deepakjadmin
parents:
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11056
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deepakjadmin
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11057 > <PathLengthFingerprints>
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deepakjadmin
parents:
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11058 FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;BinaryString;Ascending;0000000000000000000010000000001000010010000001011001001000000000010000000100000000001000001101000010000010000000000000000101000010001001000100000000100000000110000000000000000100000000000000000000001000000000001000000011000100000000010000000000000000000110000001000100000010000000100010100010000000000100000100001100000000000000000000000000000100010010000000000001000100000100000000000010000000100100000000000000001000100001000010000110000010000000000010000000000100001000011000001000000000100100000000000000100101110000001000010000000000000000000000100100000000101000000000000010000000000000000000000010000000001000010000100001000010000000010010000010000000000110000000001000001000011010010000101001000000011000010010001000000000000101100000011000000000101000000000000110000000100000000000000100000001000000000000000000001000001010000000000000100010010000000100000101000010001000000000000000000000000000001000000000000100000010010000000000001001000100000100000100011000000000000001000000000000000110000000001000000000010011
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deepakjadmin
parents:
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11059
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deepakjadmin
parents:
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11060 $$$$
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deepakjadmin
parents:
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11061 Loranil
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deepakjadmin
parents:
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11062 NPC 12051113412D
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parents:
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11063
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deepakjadmin
parents:
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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11118 24 25 1 0 0 0 0
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deepakjadmin
parents:
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11119 24 26 1 0 0 0 0
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deepakjadmin
parents:
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11120 24 27 1 0 0 0 0
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deepakjadmin
parents:
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11121 M END
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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11122 > <Name>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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11123 Loranil
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deepakjadmin
parents:
diff changeset
11124
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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11125 > <MolecularFormula>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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11126 C22H28N2O2S
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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11127
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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11129 384.53
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deepakjadmin
parents:
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11130
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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11131 > <ExactMass>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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11132 384.1871
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deepakjadmin
parents:
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11133
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deepakjadmin
parents:
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11134 > <HeavyAtoms>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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11135 27
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deepakjadmin
parents:
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11136
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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11137 > <Rings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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11138 3
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11139
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deepakjadmin
parents:
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11140 > <AromaticRings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11141 3
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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11142
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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11143 > <MolecularVolume>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11144 358.99
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deepakjadmin
parents:
diff changeset
11145
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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11146 > <RotatableBonds>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11147 7
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11148
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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11149 > <HydrogenBondDonors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11150 2
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11151
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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11152 > <HydrogenBondAcceptors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11153 4
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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11154
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deepakjadmin
parents:
diff changeset
11155 > <SLogP>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11156 6.55
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11157
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11158 > <SMR>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11159 119.82
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11160
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11161 > <TPSA>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11162 52.57
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11163
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11164 > <Fsp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11165 0.41
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11166
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11167 > <Sp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11168 9
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11169
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11170 > <MolecularComplexity>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11171 70
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11172
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11173 > <PathLengthFingerprints>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11174 FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;BinaryString;Ascending;1001001000100000100000000000000000000000000100011000001000000000101000010100000000001000000000100000000010000000000000000000000010001000000000000000000001000000000000100000100010100110000000000001000000000000001000101011000000000100000010000000000100000100000001000100100010001000000100000000000000000000000110000000100001000000100100000001100000010001000000000010000010000100000000000000000000000000000000000000000000100000001000000000000000000000000000000001000000000000111000000000010000001100000000100000100000000000000000000010000000000000000000100101000000000000000100000000000001000000000000000010000000000000000000100001000000100000000000000000000000000100000000001000000000001010010010010000000000100001000000000000000000100100000100000000000000100000000001001000100000100000000000010101000000000000000000110000000000000010000000000000100010011000000000010011000000001100000010001010100000000000101010000000000000000100000000000000000000000000000100000000010000000000000010000000000000010010001000000000000000000000
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11175
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11176 $$$$
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11177 Ponfibrate
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11178 NPC 12051113412D
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11179
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11180 24 26 0 0 0 0 999 V2000
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11181 2.4595 -0.3791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11182 2.4600 0.4460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11183 1.7453 0.8587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11184 1.0310 0.4460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11186 1.7447 -0.7918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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11188 0.4482 1.0282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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11191 -0.3784 1.0286 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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11200 -1.9698 -1.3906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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deepakjadmin
parents:
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11201 -1.3861 -1.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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deepakjadmin
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11202 -0.5893 -1.7606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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deepakjadmin
parents:
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11203 -1.3424 -2.7976 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
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deepakjadmin
parents:
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11204 0.7931 -1.7127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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deepakjadmin
parents:
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deepakjadmin
parents:
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11206 5 6 2 0 0 0 0
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deepakjadmin
parents:
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11207 11 12 1 6 0 0 0
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deepakjadmin
parents:
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11208 6 1 1 0 0 0 0
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deepakjadmin
parents:
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11209 12 13 2 0 0 0 0
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deepakjadmin
parents:
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11210 1 2 2 0 0 0 0
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deepakjadmin
parents:
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11211 12 14 1 0 0 0 0
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deepakjadmin
parents:
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11212 1 7 1 0 0 0 0
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deepakjadmin
parents:
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deepakjadmin
parents:
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11214 3 4 2 0 0 0 0
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deepakjadmin
parents:
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11215 15 16 1 0 0 0 0
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deepakjadmin
parents:
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11216 4 8 1 0 0 0 0
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deepakjadmin
parents:
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11217 17 18 2 0 0 0 0
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deepakjadmin
parents:
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11218 5 9 1 0 0 0 0
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deepakjadmin
parents:
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11219 18 19 1 0 0 0 0
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deepakjadmin
parents:
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11220 9 17 1 0 0 0 0
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deepakjadmin
parents:
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11221 19 20 2 0 0 0 0
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deepakjadmin
parents:
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11222 4 5 1 0 0 0 0
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deepakjadmin
parents:
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11223 20 21 1 0 0 0 0
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deepakjadmin
parents:
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11224 18 10 1 0 0 0 0
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deepakjadmin
parents:
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11225 21 22 2 0 0 0 0
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deepakjadmin
parents:
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11226 22 17 1 0 0 0 0
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deepakjadmin
parents:
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11227 2 3 1 0 0 0 0
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deepakjadmin
parents:
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11228 21 23 1 0 0 0 0
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deepakjadmin
parents:
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11229 10 11 1 0 0 0 0
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deepakjadmin
parents:
diff changeset
11230 9 24 1 1 0 0 0
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deepakjadmin
parents:
diff changeset
11231 M END
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11232 > <Name>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11233 Ponfibrate
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11234
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11235 > <MolecularFormula>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11236 C18H16Cl2O4
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11237
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11238 > <MolecularWeight>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11239 367.22
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11240
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11241 > <ExactMass>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11242 366.0426
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11243
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11244 > <HeavyAtoms>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11245 24
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11246
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11247 > <Rings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11248 3
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11249
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11250 > <AromaticRings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11251 2
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11252
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11253 > <MolecularVolume>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11254 308.18
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11255
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11256 > <RotatableBonds>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11257 3
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11258
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11259 > <HydrogenBondDonors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11260 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11261
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11262 > <HydrogenBondAcceptors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11263 4
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11264
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11265 > <SLogP>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11266 5.38
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11267
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11268 > <SMR>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11269 93.10
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11270
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11271 > <TPSA>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11272 48.90
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11273
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11274 > <Fsp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11275 0.28
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11276
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11277 > <Sp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11278 5
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11279
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11280 > <MolecularComplexity>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11281 45
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11282
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11283 > <PathLengthFingerprints>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11284 FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;BinaryString;Ascending;1000010000000000010000000010000000000000101000010000000000000000000000000100000010000001000000100100000010000000000010010000101010001000001000000000000000000011000000000010010000000000100000000100100000000000001010000010000000000100010000000010010000000000000001000110000010000000000010000000000000000000000000000000001000000001000000000000000000000000001000000100100000000000011000000000000000000000000000000000101000000000000000000000000000000000000100000000010110000000001000000001000000000000010000010000000000000000100000000000000000000010000000100100000000001000001000001000001000000001000010000000000000100000000000100000001100100000000010010000000000000110000000111000000001000010000000000000000000000000100000000010000000000100100000000000000000100000000000100000000000010010000100001000000000000000100010000000010000000010000000000100100000000010010000000001010000001010000000000000000000001000001000000000010000000001000000000000001000000001000100000000000000000000000000000000001000000000001100001000001000000010
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11285
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11286 $$$$
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11287 Ingliforib
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11288 NPC 12051113412D
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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11289
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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11338 11 13 2 0 0 0 0
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deepakjadmin
parents:
diff changeset
11339 12 14 1 0 0 0 0
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deepakjadmin
parents:
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11340 14 15 1 0 0 0 0
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deepakjadmin
parents:
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11341 14 16 1 1 0 0 0
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deepakjadmin
parents:
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11342 16 17 1 0 0 0 0
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deepakjadmin
parents:
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11343 19 17 1 0 0 0 0
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deepakjadmin
parents:
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deepakjadmin
parents:
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11345 18 19 2 0 0 0 0
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deepakjadmin
parents:
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11346 20 21 1 0 0 0 0
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deepakjadmin
parents:
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11347 21 22 2 0 0 0 0
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deepakjadmin
parents:
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11348 18 22 1 0 0 0 0
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deepakjadmin
parents:
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11349 15 23 1 0 0 0 0
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deepakjadmin
parents:
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11350 23 24 2 0 0 0 0
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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11354 25 28 1 0 0 0 0
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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11357 27 30 1 0 0 0 0
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deepakjadmin
parents:
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11358 29 31 1 1 0 0 0
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deepakjadmin
parents:
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11359 30 32 1 1 0 0 0
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deepakjadmin
parents:
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11360 15 33 1 1 0 0 0
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deepakjadmin
parents:
diff changeset
11361 15 34 1 6 0 0 0
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deepakjadmin
parents:
diff changeset
11362 M END
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11363 > <Name>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11364 Ingliforib
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11365
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11366 > <MolecularFormula>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11367 C23H24ClN3O5
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11368
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11369 > <MolecularWeight>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11370 457.91
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11371
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11372 > <ExactMass>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11373 457.1404
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11374
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11375 > <HeavyAtoms>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11376 32
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11377
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11378 > <Rings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11379 4
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11380
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11381 > <AromaticRings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11382 3
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11383
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11384 > <MolecularVolume>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11385 392.72
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11386
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11387 > <RotatableBonds>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11388 6
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11389
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11390 > <HydrogenBondDonors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11391 5
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11392
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11393 > <HydrogenBondAcceptors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11394 8
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11395
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11396 > <SLogP>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11397 2.65
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11398
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11399 > <SMR>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11400 122.27
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11401
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11402 > <TPSA>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11403 125.89
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11404
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11405 > <Fsp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11406 0.30
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11407
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11408 > <Sp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11409 7
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11410
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11411 > <MolecularComplexity>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11412 65
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11413
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11414 > <PathLengthFingerprints>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11415 FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;BinaryString;Ascending;1000100000000000000000101000001100010000000000010000001000000000000000000000010001000001101100000001100011000000000110010000000010001000000100000000100010000011000001000010010010000000000000000010001000000000001000000011001000000000000010001000000000000000000001000110100000000000001000100010010000100000000010000000001000000010000000000000000000010010000000000011000100000100000100000000010100000100000100001000101100100000000000100111000010100000000110000100010000100000001000001001000000100000000000010000001000100100100000000000011000000101000000100010000000000000001110000000011000000000000000000010000000000000000100100011000000010001001000100010000000010100000000011000001000001010010000001001000010001000010010000000000101000101001000111000000000101010001011110100000000110000000000000000000000000000000000000000001000001010000000000000100001010000000000001011000010001000000000000100000000001110101000000001000100000011110000000100010011000100000101000100011000100001000001000000001001000010001110010000101001000000
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11416
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11417 $$$$
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11418 Amprenavir
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11419 NPC 12051113412D
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11420
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11421 35 37 0 0 0 0 999 V2000
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11422 3.8844 -6.1469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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11423 3.8824 -6.9719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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11424 4.5969 -7.3828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11425 5.3115 -6.9686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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11426 5.3070 -6.1394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11427 4.5919 -5.7323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11428 -0.5042 -2.4459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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11429 0.3208 -2.4459 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11430 0.5776 -1.6617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11431 -0.0917 -1.1750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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11432 -0.7567 -1.6617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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11433 1.0292 -2.8583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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11434 1.7417 -2.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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11435 2.4542 -2.8542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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11436 3.1667 -2.4417 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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11437 3.8792 -2.8500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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11438 4.5917 -2.4375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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11439 1.7399 -1.6208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11440 3.1649 -1.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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11441 3.8784 -1.2026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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deepakjadmin
parents:
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11442 4.5915 -1.6145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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deepakjadmin
parents:
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11443 5.3045 -1.2012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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deepakjadmin
parents:
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11444 5.3032 -0.3753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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deepakjadmin
parents:
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11445 4.5828 0.0355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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deepakjadmin
parents:
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11446 3.8726 -0.3803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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deepakjadmin
parents:
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11447 3.8810 -3.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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11448 4.5964 -4.0859 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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11449 4.5982 -4.9109 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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11450 5.3099 -3.6719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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11451 6.0253 -4.0828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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11452 6.7389 -3.6687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11453 3.7708 -4.9083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11454 5.4208 -4.9083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11455 6.0271 -4.9078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11456 4.5983 -8.2078 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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11457 4 5 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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11458 13 18 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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11459 2 3 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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11460 15 19 1 1 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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11461 8 9 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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11462 19 20 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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11463 9 10 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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11464 20 21 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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11465 10 11 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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11466 21 22 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11467 11 7 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11468 22 23 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11469 5 6 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11470 23 24 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11471 8 12 1 1 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11472 24 25 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11473 25 20 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11474 6 1 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11475 16 26 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11476 12 13 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11477 26 27 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11478 7 8 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11479 27 28 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11480 13 14 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11481 27 29 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11482 1 2 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11483 29 30 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11484 14 15 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11485 30 31 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11486 3 4 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11487 28 32 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11488 15 16 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11489 28 33 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11490 28 6 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11491 30 34 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11492 16 17 1 6 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11493 3 35 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11494 M END
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11495 > <Name>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11496 Amprenavir
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11497
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11498 > <MolecularFormula>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11499 C25H35N3O6S
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11500
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11501 > <MolecularWeight>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11502 505.63
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11503
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11504 > <ExactMass>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11505 505.2247
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11506
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11507 > <HeavyAtoms>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11508 35
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11509
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11510 > <Rings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11511 3
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11512
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11513 > <AromaticRings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11514 2
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11515
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11516 > <MolecularVolume>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11517 467.95
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11518
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11519 > <RotatableBonds>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11520 12
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11521
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11522 > <HydrogenBondDonors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11523 3
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11524
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11525 > <HydrogenBondAcceptors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11526 9
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11527
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11528 > <SLogP>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11529 5.48
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11530
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11531 > <SMR>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11532 136.77
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11533
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11534 > <TPSA>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11535 133.26
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11536
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11537 > <Fsp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11538 0.48
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11539
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11540 > <Sp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11541 12
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11542
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11543 > <MolecularComplexity>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11544 89
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11545
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11546 > <PathLengthFingerprints>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11547 FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;BinaryString;Ascending;0000000010010000000000101000001001010000000000010000001000000100000000001000010000000001001000000001000010100000000000000000000010001000000010010000111000000001000000000000110011100000000000000001000010000000001000001011000000000000100000000000010010000000010001000100111010001000001010000001001000000000010010100000000000000000100000100000000010010010000100000010010100010000000000000100000000000000000000000000100000101011010001101111100000000000000010000100010000000100001000000001000000010000000000010000000000100100010000010001010000000111000000110100100001000000011000000100010000000100000000100010000000001100001000100001000100010001000001001000100000010110000010011001000000001010010111001000000000000001010000001000100010101100000001110000100001100010010010100001000000110010000000100000000010000000000000000000000010001010000000000010100001010000000000011001110010011100000000011000000000001000001000000101000100000000010000000000001000000000000100001100001000000000000110100000000001000110000110001000100001000000
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11548
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11549 $$$$
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11550 Taltirelin
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11551 NPC 12051113412D
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11552
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11553 29 31 0 0 1 0 999 V2000
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11554 -2.7500 -1.6437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11555 -3.4645 -2.0562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11556 -3.4645 -2.8813 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11557 -2.7500 -3.2938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11558 -2.0355 -2.8813 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11559 -2.0355 -2.0562 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11560 -4.1789 -3.2938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11561 -2.7500 -4.1188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11562 -4.1789 -1.6437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11563 -1.3211 -1.6437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11564 -1.3211 -0.8187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11565 -0.6066 -2.0562 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11566 0.1079 -1.6438 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11567 0.1079 -0.8188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11568 0.8223 -2.0563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11569 0.8224 -0.4063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11570 0.8223 -2.8813 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11571 1.5368 -1.6438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11572 0.1549 -3.3662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11573 0.4098 -4.1508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11574 1.2348 -4.1508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11575 1.4898 -3.3662 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11576 2.2744 -3.1113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11577 2.4459 -2.3043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11578 2.8875 -3.6633 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11579 1.6054 0.6748 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11580 0.8211 0.4187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11581 1.6074 -0.6600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11582 2.0913 0.0081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11583 1 2 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11584 2 3 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11585 3 4 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11586 4 5 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11587 5 6 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11588 1 6 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11589 3 7 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11590 4 8 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11591 2 9 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11592 6 10 1 1 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11593 10 11 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11594 10 12 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11595 12 13 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11596 13 14 1 1 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11597 13 15 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11598 14 16 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11599 15 17 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11600 15 18 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11601 17 19 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11602 17 22 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11603 19 20 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11604 20 21 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11605 21 22 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11606 22 23 1 6 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11607 23 24 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11608 23 25 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11609 27 16 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11610 16 28 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11611 26 27 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11612 28 29 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11613 26 29 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11614 M END
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11615 > <Name>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11616 Taltirelin
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11617
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11618 > <MolecularFormula>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11619 C17H23N7O5
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11620
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11621 > <MolecularWeight>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11622 405.41
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11623
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11624 > <ExactMass>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11625 405.1761
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11626
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11627 > <HeavyAtoms>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11628 29
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11629
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11630 > <Rings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11631 3
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11632
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11633 > <AromaticRings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11634 1
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11635
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11636 > <MolecularVolume>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11637 357.15
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11638
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11639 > <RotatableBonds>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11640 6
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11641
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11642 > <HydrogenBondDonors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11643 4
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11644
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11645 > <HydrogenBondAcceptors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11646 12
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11647
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11648 > <SLogP>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11649 -1.16
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11650
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11651 > <SMR>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11652 99.82
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11653
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11654 > <TPSA>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11655 170.59
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11656
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11657 > <Fsp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11658 0.53
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11659
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11660 > <Sp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11661 9
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11662
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11663 > <MolecularComplexity>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11664 67
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11665
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11666 > <PathLengthFingerprints>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11667 FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;BinaryString;Ascending;0000000100010000000100000100011100110000000000010000011001010000000000000100001000001000001001000000010010001000000110000001000010001001100100001000100010100111100000000001000000000000000000000010000000000001010000010001001110000000000010000000000010000000000001101100000010000000100000100000100000001000000100001000000000100001010000000000000010010000000000000000000100001100000000000010000000000001001000000000111000110100100000000111000001000000000010001000010001101000011000010000000000000110000000000001001100100100001000000000000000000100000000000100000000100000101010100000000000000000000000000010001000001000000100000001000000000010010000100000000000010000000000011000010000100000100000000000000000011010010100001000000110000101000010010000000000001000000011100000000000100000000000000000100000000000001100000000011000001000000000000000000000010000000000000001000010001000000000000001100000000000000000000001001101000000011010000100100000001100000100000000001000110000000000000000000000000110000000000000000001010000
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11668
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11669 $$$$
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11670 Clidinium
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11671 NPC 12051113412D
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11672
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11673 26 29 0 0 0 0 999 V2000
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11674 -0.7154 -0.2517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11675 -1.0030 0.5331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11676 -0.4939 1.1852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11677 -0.7963 1.9481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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deepakjadmin
parents:
diff changeset
11679 -2.1279 1.4158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
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deepakjadmin
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diff changeset
11684 -2.9788 -1.2941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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deepakjadmin
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11685 -2.3211 -1.7843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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deepakjadmin
parents:
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11686 -1.5645 -1.4541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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deepakjadmin
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deepakjadmin
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parents:
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parents:
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parents:
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parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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11714 1 14 1 0 0 0 0
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deepakjadmin
parents:
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deepakjadmin
parents:
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11716 14 16 2 0 0 0 0
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deepakjadmin
parents:
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11717 14 17 1 0 0 0 0
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deepakjadmin
parents:
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11718 17 18 1 0 0 0 0
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deepakjadmin
parents:
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11719 18 19 1 0 0 0 0
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deepakjadmin
parents:
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11720 18 20 1 0 0 0 0
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deepakjadmin
parents:
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deepakjadmin
parents:
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11722 19 22 1 0 0 0 0
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deepakjadmin
parents:
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deepakjadmin
parents:
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11724 21 23 1 0 0 0 0
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deepakjadmin
parents:
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11725 21 24 1 0 0 0 0
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deepakjadmin
parents:
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11726 24 25 1 0 0 0 0
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deepakjadmin
parents:
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11727 25 19 1 0 0 0 0
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deepakjadmin
parents:
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11728 21 26 1 0 0 0 0
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deepakjadmin
parents:
diff changeset
11729 M CHG 1 21 1
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deepakjadmin
parents:
diff changeset
11730 M END
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11731 > <Name>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11732 Clidinium
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11733
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11734 > <MolecularFormula>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11735 C22H26NO3+
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11736
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11737 > <MolecularWeight>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11738 352.45
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11739
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11740 > <ExactMass>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11741 352.1913
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11742
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11743 > <HeavyAtoms>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11744 26
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11745
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11746 > <Rings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11747 5
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11748
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11749 > <AromaticRings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11750 2
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11751
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11752 > <MolecularVolume>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11753 334.33
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11754
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11755 > <RotatableBonds>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11756 5
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11757
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11758 > <HydrogenBondDonors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11759 1
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11760
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11761 > <HydrogenBondAcceptors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11762 4
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11763
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11764 > <SLogP>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11765 3.85
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11766
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11767 > <SMR>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11768 101.25
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11769
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11770 > <TPSA>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11771 46.53
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11772
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11773 > <Fsp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11774 0.41
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11775
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11776 > <Sp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11777 9
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11778
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11779 > <MolecularComplexity>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11780 61
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11781
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11782 > <PathLengthFingerprints>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11783 FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;BinaryString;Ascending;0100000000000100000000000000001000000000100000010000001001000000000001000010000000000001001000000000000010000000000100000000000010001000001110000000100000000011001000000010000000000001000000100000000000000101001010000011000000000000000000000000000000000010000001000100100010000000000010000000000000000100000000000000000000000000000000000000000000010000000000000000000001000000000000000000100000000001000000000000100011101000000100000100000000000000000011000000010000000000001000000001000000000000000000010000000000100000000000000000100001001100000000100100000110000000001000000000000000000001000000000010000000000000000000100001000000000000000000000000001000000110000001001000000000001010010000000000000000000000000010010000000000000101000000000000000000100000000000100010000000110000000000011000000010000001000000000000000100001010000000000100100000010000000001010001010000001000000010000000000000000000001000000000000000000010010000000000000000100000000100000000001000000000000010000000000000000010001100001000000000000011
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11784
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11785 $$$$
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11786 Piroheptine
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11787 NPC 12051113412D
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11788
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11789 23 26 0 0 0 0 999 V2000
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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11790 -1.1666 3.1552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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11791 -1.3261 2.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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deepakjadmin
parents:
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11792 -0.7048 1.8030 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
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deepakjadmin
parents:
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11793 0.0995 1.9866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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deepakjadmin
parents:
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11794 0.5227 1.2783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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deepakjadmin
parents:
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11795 -0.0201 0.6571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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deepakjadmin
parents:
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11796 -0.7787 0.9813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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deepakjadmin
parents:
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11797 -1.4870 0.5582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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deepakjadmin
parents:
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11798 0.1634 -0.1473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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deepakjadmin
parents:
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11799 -0.4816 -0.6616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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deepakjadmin
parents:
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11800 -1.1960 -0.2491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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deepakjadmin
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11801 -1.9105 -0.6616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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deepakjadmin
parents:
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11802 -1.9105 -1.4866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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deepakjadmin
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11803 -1.1960 -1.8991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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deepakjadmin
parents:
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11804 -0.4816 -1.4866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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deepakjadmin
parents:
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11805 0.1634 -2.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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deepakjadmin
parents:
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11806 0.9678 -1.8174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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deepakjadmin
parents:
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11807 1.3257 -1.0741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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deepakjadmin
parents:
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11808 2.1484 -1.1358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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deepakjadmin
parents:
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11809 2.6131 -0.4541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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parents:
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11810 2.2552 0.2892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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deepakjadmin
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11811 1.4325 0.3508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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deepakjadmin
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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11815 3 4 1 0 0 0 0
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deepakjadmin
parents:
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deepakjadmin
parents:
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11817 5 6 1 0 0 0 0
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deepakjadmin
parents:
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11818 6 7 1 0 0 0 0
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deepakjadmin
parents:
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11819 3 7 1 0 0 0 0
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deepakjadmin
parents:
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11820 7 8 1 0 0 0 0
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deepakjadmin
parents:
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11821 6 9 2 0 0 0 0
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deepakjadmin
parents:
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deepakjadmin
parents:
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11823 10 11 1 0 0 0 0
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deepakjadmin
parents:
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11824 11 12 2 0 0 0 0
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deepakjadmin
parents:
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11825 12 13 1 0 0 0 0
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deepakjadmin
parents:
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11826 13 14 2 0 0 0 0
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deepakjadmin
parents:
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11827 14 15 1 0 0 0 0
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deepakjadmin
parents:
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11828 10 15 2 0 0 0 0
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deepakjadmin
parents:
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11829 15 16 1 0 0 0 0
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deepakjadmin
parents:
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11830 16 17 1 0 0 0 0
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deepakjadmin
parents:
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11831 17 18 1 0 0 0 0
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deepakjadmin
parents:
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11832 18 19 1 0 0 0 0
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deepakjadmin
parents:
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11833 19 20 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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11834 20 21 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11835 21 22 2 0 0 0 0
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deepakjadmin
parents:
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11836 22 23 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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11837 9 23 1 0 0 0 0
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deepakjadmin
parents:
diff changeset
11838 18 23 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11839 M END
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11840 > <Name>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11841 Piroheptine
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11842
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11843 > <MolecularFormula>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11844 C22H25N
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11845
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11846 > <MolecularWeight>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11847 303.44
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11848
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11849 > <ExactMass>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11850 303.1987
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11851
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11852 > <HeavyAtoms>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11853 23
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11854
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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11855 > <Rings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11856 4
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11857
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11858 > <AromaticRings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11859 2
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11860
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11861 > <MolecularVolume>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11862 310.44
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11863
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11864 > <RotatableBonds>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11865 1
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11866
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11867 > <HydrogenBondDonors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11868 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11869
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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11870 > <HydrogenBondAcceptors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11871 1
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11872
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11873 > <SLogP>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11874 5.56
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11875
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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11876 > <SMR>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11877 99.13
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11878
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11879 > <TPSA>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11880 3.24
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11881
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11882 > <Fsp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11883 0.36
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11884
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11885 > <Sp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11886 8
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11887
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11888 > <MolecularComplexity>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11889 44
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11890
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11891 > <PathLengthFingerprints>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11892 FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;BinaryString;Ascending;0000000000000000000000100000101000010010100000010100001000100000000100000000000000000001001000000100000000010001000000000000000000001000001100000000100010000001000000000000000010000000000000000000000000000000000000000011000000000000000000000000010000000000100001110000000001100000000100000000001000001000100010011001000000000000000000010000000000000000000000000000000000001000100000000001000000110000000000000000101000100000000010000100000000000000000010000010000000000000001000000001000100010000000000010000001000000100000000110000010010000000000000100100000000000000000000000000011000000001000000000010000000000000000000100001100000000000000000000000000000000100001000001010000000000000000100000000000000001000000001000000000000000100000001000000000010101000000010100000000000110100001000001000000000000000000000000000001000001010001000000000100000010001101000010101000000001001000100000000000000000000001000000000000000000000010000001000000000000000000100000000000001000000000000000000000001000010000100000000000000000010
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11893
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11894 $$$$
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11895 Carubicin
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11896 NPC 12051113412D
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11897
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11898 37 41 0 0 0 0 999 V2000
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
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parents:
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parents:
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parents:
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deepakjadmin
parents:
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parents:
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parents:
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deepakjadmin
parents:
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11906 5.4829 -4.2037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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deepakjadmin
parents:
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11907 3.3519 -2.9694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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deepakjadmin
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11977 M END
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deepakjadmin
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11992
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deepakjadmin
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11998
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deepakjadmin
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12085 M END
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deepakjadmin
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deepakjadmin
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12094
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12095 > <ExactMass>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12096 319.1332
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12097
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12098 > <HeavyAtoms>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12099 23
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12100
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12101 > <Rings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12102 3
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12103
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12104 > <AromaticRings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12105 2
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12106
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12107 > <MolecularVolume>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12108 276.08
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12109
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12110 > <RotatableBonds>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12111 3
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12112
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12113 > <HydrogenBondDonors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12114 2
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12115
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12116 > <HydrogenBondAcceptors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12117 6
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12118
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12119 > <SLogP>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12120 3.31
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12121
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12122 > <SMR>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12123 87.95
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12124
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12125 > <TPSA>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12126 74.57
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12127
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12128 > <Fsp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12129 0.38
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12130
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12131 > <Sp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12132 6
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12133
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12134 > <MolecularComplexity>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12135 72
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12136
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12137 > <PathLengthFingerprints>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12138 FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;BinaryString;Ascending;1001001000000000000000000010100110001100000101011100001011000000001001000100000000001000101000000000100011100010001000000000000010000001000000000000001010000010000000001100100000100000000000000001000000000101000010000011000000000000001010000000001100000001000001000100000000000001000000000000000100000001000110000001000001000000100000100001100000010000000000100010011000000111000100000000100100000000010000001001001000100000000000000000001000000001001000000000000000100000001000000000000011000000000000000001001100100000000000000010000010001000000000110100000000000001000100000100000000000000000000000010000000010001001100100001000000000000000000100000000000000100000000001010000100000011110000000000000010100000000000000001000001010100000001100000000001100001000000100000000000000000000010010100000000001001100101000000000000100000000000000000100010010000000000010011000000000100000000001100111000000101101010100000000000000110000000000100001001000000010100000010000000000001011011000000000000000011001010001011000010000001
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12139
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12140 $$$$
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12141 Tibolone
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12142 NPC 12051113412D
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12143
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12144 23 26 0 0 1 0 999 V2000
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12145 0.9258 -1.6635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12146 0.2113 -1.2510 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12147 -0.5032 -1.6635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12148 -1.2177 -1.2510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12149 -1.2177 -0.4260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12150 -1.9321 -0.0135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12151 -2.6466 -0.4260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12152 -2.6466 -1.2510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12153 -3.3611 -1.6635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12154 -1.9321 -1.6635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12155 -0.5032 -0.0135 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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12156 -0.5032 0.8115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12157 0.2113 1.2240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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deepakjadmin
parents:
diff changeset
12158 0.9258 0.8115 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
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deepakjadmin
parents:
diff changeset
12159 0.8670 1.6344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12160 0.9258 -0.0135 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12161 1.7104 -0.2684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12162 2.1953 0.3990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12163 1.7104 1.0664 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12164 1.7221 1.8914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12165 2.1858 1.7407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12166 2.6612 2.4149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12167 0.2113 -0.4260 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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12168 2 1 1 6 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12169 2 3 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12170 3 4 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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12171 4 5 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12172 5 6 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12173 6 7 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12174 7 8 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12175 8 9 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12176 8 10 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12177 4 10 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12178 11 5 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12179 11 12 1 1 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12180 12 13 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12181 14 13 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12182 14 15 1 1 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12183 16 14 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12184 16 17 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12185 17 18 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12186 19 18 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12187 14 19 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12188 19 20 1 1 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12189 19 21 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12190 21 22 3 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12191 23 16 1 6 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12192 23 2 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12193 23 11 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12194 M END
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12195 > <Name>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12196 Tibolone
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12197
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12198 > <MolecularFormula>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12199 C21H28O2
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12200
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12201 > <MolecularWeight>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12202 312.45
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12203
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12204 > <ExactMass>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12205 312.2089
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12206
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12207 > <HeavyAtoms>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12208 23
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12209
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12210 > <Rings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12211 4
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12212
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12213 > <AromaticRings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12214 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12215
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12216 > <MolecularVolume>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12217 329.44
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12218
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12219 > <RotatableBonds>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12220 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12221
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12222 > <HydrogenBondDonors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12223 1
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12224
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12225 > <HydrogenBondAcceptors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12226 2
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12227
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12228 > <SLogP>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12229 4.17
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12230
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12231 > <SMR>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12232 91.00
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12233
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12234 > <TPSA>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12235 37.30
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12236
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12237 > <Fsp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12238 0.76
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12239
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12240 > <Sp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12241 16
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12242
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12243 > <MolecularComplexity>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12244 42
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12245
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12246 > <PathLengthFingerprints>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12247 FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;BinaryString;Ascending;0000000000000001000000100000000000000010000000000001000000000000000000000000000000000000001000000000000010000000000000000000000010001001000100000000100000000011000000000000000000010000000000001000000000000000000000000000000000100010000001000010000000000000000000000100000000000000001000100000000000000000000000010000000000000000000000000001000100010000000000000000000001000000001000000000000000010000000000000000000000000000000100010000000000000000000000100000000000000000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000100000000000000000000000000001000000000000100000000001000000000000010000000000000000000000000000000000000001000001000000010000000000000000000000000000000000000000000000101000001001000000000000000010001000000000100000001000000000000000000000000000000000100000000000000000000000000000000000000100100010000000000000000000000000000000000000000000000000000000000000000000000000000001000000001000000000000000000000000000000000000000000000000000000000000000000000000
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12248
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12249 $$$$
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12250 Clometerone
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12251 NPC 12051113412D
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12252
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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parents:
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parents:
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deepakjadmin
parents:
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parents:
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parents:
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parents:
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deepakjadmin
parents:
diff changeset
12281 -0.4795 -0.7164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12282 0.2055 0.3883 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12283 1 2 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12284 1 3 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12285 1 4 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12286 1 5 1 1 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12287 2 6 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12288 2 7 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12289 3 8 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12290 3 9 1 1 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12291 4 10 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12292 6 11 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12293 6 12 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12294 8 13 1 6 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12295 9 14 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12296 9 15 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12297 11 16 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12298 12 17 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12299 16 18 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12300 16 19 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12301 16 20 1 1 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12302 17 21 1 6 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12303 18 22 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12304 19 23 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12305 22 24 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12306 24 25 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12307 7 8 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12308 10 11 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12309 17 18 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12310 23 24 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12311 2 26 1 6 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12312 3 27 1 6 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12313 11 28 1 6 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12314 6 29 1 1 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12315 M END
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12316 > <Name>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12317 Clometerone
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12318
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12319 > <MolecularFormula>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12320 C22H31ClO2
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12321
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12322 > <MolecularWeight>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12323 362.93
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12324
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12325 > <ExactMass>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12326 362.2013
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12327
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12328 > <HeavyAtoms>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12329 25
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12330
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12331 > <Rings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12332 4
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12333
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12334 > <AromaticRings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12335 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12336
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12337 > <MolecularVolume>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12338 364.59
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12339
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12340 > <RotatableBonds>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12341 1
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12342
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12343 > <HydrogenBondDonors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12344 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12345
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12346 > <HydrogenBondAcceptors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12347 2
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12348
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12349 > <SLogP>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12350 5.47
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12351
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12352 > <SMR>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12353 100.96
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12354
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12355 > <TPSA>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12356 34.14
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12357
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12358 > <Fsp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12359 0.82
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12360
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12361 > <Sp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12362 18
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12363
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12364 > <MolecularComplexity>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12365 38
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12366
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12367 > <PathLengthFingerprints>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12368 FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;BinaryString;Ascending;0000000000000001000000110000000000000010001000000001000000000000000000000000000000000000001000001000010000000000000000011000000010001000000100000100100000000011000000000000000000010000000000000100000000000000000000000000000001100010000000000000000000000000000000000100000000000000101000100000000000000000000000010000000000000000000100000000000100000000000000000000000101000000000000000000000000010000000000000000000000000000000010010001000000000000000100000000000000000000000000001000000000000000000000000000000000000000000000000000000000000000000000000010000000000100000000001000000000100000000000000000000100000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000000010000000000000000000101000001001000000000000000000000000000000000000000000000000000000000000000000000000000000000010000000010000000000000000000100100000000000000000000010000000000000000010000000000000000000000000000000000000000001000000000000000000000000000000000000000000000000001000000000000000000000000000000
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12369
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12370 $$$$