Mercurial > repos > deepakjadmin > mayatool3_test2

annotate data/SampleFPHex.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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209 M END
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deepakjadmin
parents:
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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:
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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:
diff changeset
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:
diff changeset
239
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deepakjadmin
parents:
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240 > <HydrogenBondAcceptors>
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deepakjadmin
parents:
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241 4
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deepakjadmin
parents:
diff changeset
242
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deepakjadmin
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243 > <SLogP>
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deepakjadmin
parents:
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244 6.59
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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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deepakjadmin
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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deepakjadmin
parents:
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251
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deepakjadmin
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252 > <Fsp3Carbons>
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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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deepakjadmin
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;HexadecimalString;Ascending;2402042594089c20607001c2009000881981810c00001404141a00c00020000402201055480380101008889408881200012a00055190e01001004060d00208006068020904205160520000400064808001400212940520810121000a0810410160c000810000200510879080a21100000040041420040a800600000024f0000c
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deepakjadmin
parents:
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263
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deepakjadmin
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264 $$$$
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deepakjadmin
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deepakjadmin
parents:
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deepakjadmin
parents:
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267
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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:
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341 Tozasertib
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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
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deepakjadmin
parents:
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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:
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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
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deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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356 5
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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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360
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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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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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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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372
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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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deepakjadmin
parents:
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378
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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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parents:
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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
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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
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
773 > <AromaticRings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
774 1
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
775
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deepakjadmin
parents:
diff changeset
776 > <MolecularVolume>
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deepakjadmin
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diff changeset
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deepakjadmin
parents:
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778
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deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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deepakjadmin
parents:
diff changeset
781
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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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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>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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deepakjadmin
parents:
diff changeset
790
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deepakjadmin
parents:
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791 > <SMR>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
792 121.99
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deepakjadmin
parents:
diff changeset
793
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deepakjadmin
parents:
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794 > <TPSA>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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deepakjadmin
parents:
diff changeset
796
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deepakjadmin
parents:
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deepakjadmin
parents:
diff changeset
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deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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800 > <Sp3Carbons>
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deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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802
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deepakjadmin
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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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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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812
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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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862 M END
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deepakjadmin
parents:
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863 > <Name>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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866 > <MolecularFormula>
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:
diff changeset
870 313.39
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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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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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880
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deepakjadmin
parents:
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881 > <AromaticRings>
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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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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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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898
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deepakjadmin
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deepakjadmin
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deepakjadmin
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901
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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:
diff changeset
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deepakjadmin
parents:
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deepakjadmin
parents:
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969 23 22 1 0 0 0 0
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deepakjadmin
parents:
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970 23 24 1 1 0 0 0
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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
974 M END
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
975 > <Name>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
976 Vernakalant
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
977
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
978 > <MolecularFormula>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
979 C20H31NO4
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
980
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deepakjadmin
parents:
diff changeset
981 > <MolecularWeight>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
982 349.46
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
983
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
984 > <ExactMass>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
985 349.2253
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
986
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
987 > <HeavyAtoms>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
988 25
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
989
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
998
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
999 > <RotatableBonds>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1000 7
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1001
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1002 > <HydrogenBondDonors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1003 1
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1004
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1005 > <HydrogenBondAcceptors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1006 5
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1007
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1008 > <SLogP>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1009 4.35
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deepakjadmin
parents:
diff changeset
1010
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1011 > <SMR>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1012 100.45
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deepakjadmin
parents:
diff changeset
1013
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1014 > <TPSA>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1015 51.16
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1016
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1017 > <Fsp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1018 0.70
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1019
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1020 > <Sp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1021 14
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deepakjadmin
parents:
diff changeset
1022
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1023 > <MolecularComplexity>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1024 58
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1025
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1026 > <PathLengthFingerprints>
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deepakjadmin
parents:
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1027 FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;HexadecimalString;Ascending;100200448408042000500042001001000981010800000014120800c0000040040220004100821800000000845000804003080005518020100108004080000a00600800000420110800000142040480000000020690052000012900021000400048c088020800280500018082820100000540000c300000900408000004804004
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deepakjadmin
parents:
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1028
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deepakjadmin
parents:
diff changeset
1029 $$$$
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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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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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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
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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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
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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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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
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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:
diff changeset
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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:
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1098 > <MolecularFormula>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1099 C23H23ClN2O3
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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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:
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1104 > <ExactMass>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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1105 410.1397
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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1106
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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1107 > <HeavyAtoms>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1108 29
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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1109
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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1110 > <Rings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1111 3
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1112
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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1113 > <AromaticRings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1114 3
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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1115
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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1116 > <MolecularVolume>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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1117 373.86
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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1118
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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1119 > <RotatableBonds>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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1120 9
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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1121
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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1122 > <HydrogenBondDonors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1123 4
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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1124
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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1125 > <HydrogenBondAcceptors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1126 5
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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1127
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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1128 > <SLogP>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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1129 5.29
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1130
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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1131 > <SMR>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1132 118.08
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1133
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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1134 > <TPSA>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1136
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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1137 > <Fsp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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1138 0.17
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deepakjadmin
parents:
diff changeset
1139
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1141 4
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1144 54
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1146 > <PathLengthFingerprints>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1147 FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;HexadecimalString;Ascending;84000210008814200022012000109a001100000400024008800200c0102108200260b00000008100201081800040028000000401400001008020406080000804000040010c00030004000060000480100000a20810252101400000020400454100c088000420080510039008800300010241020a000002800200010404c01528
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deepakjadmin
parents:
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1148
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deepakjadmin
parents:
diff changeset
1149 $$$$
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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1150 Rotigaptide
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deepakjadmin
parents:
diff changeset
1151 NPC 12051113412D
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deepakjadmin
parents:
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1152
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:
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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
parents:
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deepakjadmin
parents:
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1349 13 14 3 0 0 0 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
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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1360 20 21 1 1 0 0 0
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deepakjadmin
parents:
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1361 22 23 1 0 0 0 0
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deepakjadmin
parents:
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1362 22 24 2 0 0 0 0
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deepakjadmin
parents:
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1363 22 25 1 0 0 0 0
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deepakjadmin
parents:
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1364 1 25 1 0 0 0 0
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deepakjadmin
parents:
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1365 26 27 1 0 0 0 0
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deepakjadmin
parents:
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1366 26 28 2 0 0 0 0
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deepakjadmin
parents:
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1367 26 29 1 0 0 0 0
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deepakjadmin
parents:
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1368 12 29 1 1 0 0 0
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deepakjadmin
parents:
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1369 18 30 1 1 0 0 0
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deepakjadmin
parents:
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1370 19 31 1 6 0 0 0
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deepakjadmin
parents:
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1371 8 32 1 1 0 0 0
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deepakjadmin
parents:
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1372 9 33 1 6 0 0 0
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deepakjadmin
parents:
diff changeset
1373 M END
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1374 > <Name>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1375 Methynodiol diacetate
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1376
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1377 > <MolecularFormula>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1378 C25H34O4
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1379
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1380 > <MolecularWeight>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1381 398.54
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1382
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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1383 > <ExactMass>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1384 398.2457
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1385
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1386 > <HeavyAtoms>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1387 29
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1388
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1389 > <Rings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1390 4
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1391
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1392 > <AromaticRings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1393 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1394
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1395 > <MolecularVolume>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1396 413.58
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1397
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1398 > <RotatableBonds>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1399 4
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1400
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1401 > <HydrogenBondDonors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1402 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1403
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1404 > <HydrogenBondAcceptors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1405 4
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1406
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1407 > <SLogP>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1408 5.24
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1409
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1410 > <SMR>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1411 111.54
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1412
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1413 > <TPSA>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1414 52.60
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1415
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1416 > <Fsp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1417 0.76
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1418
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1419 > <Sp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1420 19
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1421
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1422 > <MolecularComplexity>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1423 38
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1424
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1425 > <PathLengthFingerprints>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1426 FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;HexadecimalString;Ascending;010804040400000000000040001001001901010c00008000100040004402402000200041000008000000408200002040008000200108100000000000000000000008020200201200200040080040040000000400d404000001100002021800000008040010402010000000904200000000020800000408000080000000001004
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1427
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1428 $$$$
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1429 Phytic acid
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1430 NPC 12051113412D
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1431
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1432 36 36 0 0 1 0 999 V2000
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1433 1.1459 -2.5475 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1434 0.4284 -2.1403 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1435 -0.2891 -1.7331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1436 0.0213 -2.8578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1437 0.8356 -1.4228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1438 0.4178 -0.7114 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1439 0.8250 0.0061 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1440 1.6499 0.0122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1441 2.0677 -0.6991 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1442 2.7791 -0.2813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1443 1.3563 -1.1169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1444 2.4855 -1.4105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1445 0.4072 0.7175 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1446 0.8143 1.4350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1447 1.6393 1.4412 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1448 1.6332 2.2662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1449 1.6455 0.6162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1450 2.4643 1.4473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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1451 -0.4178 0.7114 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1452 -0.8356 1.4228 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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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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1463 -0.4072 -0.7175 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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1464 -0.8143 -1.4350 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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1466 -1.6332 -2.2662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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1467 -1.6455 -0.6162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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1468 -2.4643 -1.4473 0.0000 O 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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1471 2 4 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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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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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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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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1489 21 22 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1492 19 25 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1493 25 26 1 6 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1495 27 28 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1497 27 30 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1498 25 31 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1499 6 31 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1500 31 32 1 6 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1501 32 33 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1502 33 34 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1503 33 35 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1504 33 36 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1505 M END
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1506 > <Name>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1507 Phytic acid
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1508
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1509 > <MolecularFormula>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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;HexadecimalString;Ascending;000000220600000004000040001000001900010800000800100000080010000001600000080020000100028120800000000800000080000008020000000004000000800004008000000001001020020102000000100400200280000a000000048000000000000400000000800000000080000002000000001100000004400000
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
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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:
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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
1579 5.2961 -3.3131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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deepakjadmin
parents:
diff changeset
1580 3.2516 -2.7702 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
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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
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deepakjadmin
parents:
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deepakjadmin
parents:
diff changeset
1584 6.3407 -3.1290 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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1585 6.3407 -2.0683 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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1586 5.8104 -1.4364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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1587 6.0925 -0.6611 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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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
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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:
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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
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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1596 3 4 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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1597 4 5 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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1598 5 6 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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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:
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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:
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1603 11 12 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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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:
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1606 14 15 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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1607 10 15 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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1608 16 17 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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1609 17 18 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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1610 10 18 1 0 0 0 0
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deepakjadmin
parents:
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1611 11 16 1 0 0 0 0
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deepakjadmin
parents:
diff changeset
1612 17 19 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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1613 14 20 1 1 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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1614 21 22 1 0 0 0 0
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deepakjadmin
parents:
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1615 22 23 1 0 0 0 0
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deepakjadmin
parents:
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1616 23 24 1 0 0 0 0
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deepakjadmin
parents:
diff changeset
1617 24 25 1 0 0 0 0
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deepakjadmin
parents:
diff changeset
1618 21 26 1 0 0 0 0
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deepakjadmin
parents:
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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;HexadecimalString;Ascending;000800041410800004010048001000003981010c00000000100000000102100000200005080000000000088480000000000000000100000000001000010000000010000200201000020000000410004000000000900400000109040a000000002400008009002000000020800200000000000000000408080001000000001004
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
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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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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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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
parents:
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1753 M END
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deepakjadmin
parents:
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1754 > <Name>
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deepakjadmin
parents:
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1755 Fluperolone acetate
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deepakjadmin
parents:
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1756
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deepakjadmin
parents:
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1757 > <MolecularFormula>
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deepakjadmin
parents:
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1758 C24H31FO6
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deepakjadmin
parents:
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1759
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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1760 > <MolecularWeight>
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deepakjadmin
parents:
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1761 434.50
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deepakjadmin
parents:
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1762
4816e4a8ae95 Uploaded
deepakjadmin
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1763 > <ExactMass>
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deepakjadmin
parents:
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1764 434.2105
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deepakjadmin
parents:
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1765
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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1766 > <HeavyAtoms>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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1767 31
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deepakjadmin
parents:
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1768
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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1769 > <Rings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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1770 4
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deepakjadmin
parents:
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1771
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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1772 > <AromaticRings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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1773 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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1774
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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1775 > <MolecularVolume>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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1776 419.93
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deepakjadmin
parents:
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1777
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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1778 > <RotatableBonds>
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deepakjadmin
parents:
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1779 4
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deepakjadmin
parents:
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1780
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deepakjadmin
parents:
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1781 > <HydrogenBondDonors>
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deepakjadmin
parents:
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1782 2
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deepakjadmin
parents:
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1783
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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1784 > <HydrogenBondAcceptors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1785 6
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1786
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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1787 > <SLogP>
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deepakjadmin
parents:
diff changeset
1788 3.75
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deepakjadmin
parents:
diff changeset
1789
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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1790 > <SMR>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1791 111.59
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1792
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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1793 > <TPSA>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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1794 100.90
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deepakjadmin
parents:
diff changeset
1795
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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1796 > <Fsp3Carbons>
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deepakjadmin
parents:
diff changeset
1797 0.71
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deepakjadmin
parents:
diff changeset
1798
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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1799 > <Sp3Carbons>
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deepakjadmin
parents:
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1800 17
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deepakjadmin
parents:
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1801
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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1802 > <MolecularComplexity>
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deepakjadmin
parents:
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1803 48
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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1804
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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1805 > <PathLengthFingerprints>
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deepakjadmin
parents:
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1806 FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;HexadecimalString;Ascending;000804001401800004081049001000001981010c006080001000500044121010202000550c0008000000089480482400008000000189800000000000004001100000000200201090000001080400000002000400908400000120000a0210000000000000100820a0010000900200000000080000000409001480000000041004
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deepakjadmin
parents:
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1807
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deepakjadmin
parents:
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1808 $$$$
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deepakjadmin
parents:
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1809 Oxytetracycline
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deepakjadmin
parents:
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1810 NPC 12051113412D
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deepakjadmin
parents:
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1811
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deepakjadmin
parents:
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1812 33 36 0 0 1 0 999 V2000
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deepakjadmin
parents:
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deepakjadmin
parents:
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1814 2.8579 -4.9500 0.0000 N 0 0 2 0 0 0 0 0 0 0 0 0
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deepakjadmin
parents:
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1815 3.5724 -5.3625 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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1816 2.8579 -4.1250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
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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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1820 5.0013 -3.7125 0.0000 C 0 0 1 0 0 0 0 0 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
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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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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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1882 M END
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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1883 > <Name>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1884 Oxytetracycline
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1885
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1886 > <MolecularFormula>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1887 C22H24N2O9
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1888
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1889 > <MolecularWeight>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1890 460.43
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1891
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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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:
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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;HexadecimalString;Ascending;20090c408488866001940442a2b081091984011c5061b410985210c8479128200622405420801c080602e8924080a48000c000a5c089e011670ad04488043e040208d06b0404160002900048000488000a06c2a018873a008020000a061059810cf68c00085160bf000520d0e01055000e4802c4300708a600084500a4c00189
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;HexadecimalString;Ascending;00000414840a042000020842001080000100110800001000200204c00000020002220000000000000080001400ca0000000000014000200001200040800008004028001104010000020200c000048000000082021005a110002000120000644100c4000000002005200180808001008000408000200400800420000025c00028
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
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deepakjadmin
parents:
diff changeset
2059 -3.5780 1.0997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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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
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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
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deepakjadmin
parents:
diff changeset
2072 1.4066 -4.0746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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deepakjadmin
parents:
diff changeset
2073 2.2282 -4.1527 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:
diff changeset
2075 1.0721 -1.9909 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
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deepakjadmin
parents:
diff changeset
2076 12 13 1 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
2079 14 9 1 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
parents:
diff changeset
2083 6 16 1 0 0 0 0
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deepakjadmin
parents:
diff changeset
2084 7 3 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2085 2 17 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2086 3 4 1 0 0 0 0
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deepakjadmin
parents:
diff changeset
2087 3 8 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2088 7 1 1 1 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2089 1 2 1 0 0 0 0
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deepakjadmin
parents:
diff changeset
2090 4 9 1 6 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
parents:
diff changeset
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deepakjadmin
parents:
diff changeset
2095 10 11 1 0 0 0 0
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deepakjadmin
parents:
diff changeset
2096 20 25 1 6 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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deepakjadmin
parents:
diff changeset
2098 25 26 1 0 0 0 0
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deepakjadmin
parents:
diff changeset
2099 11 12 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2100 25 27 2 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
2103 18 19 1 0 0 0 0
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deepakjadmin
parents:
diff changeset
2104 28 18 1 0 0 0 0
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deepakjadmin
parents:
diff changeset
2105 20 21 1 0 0 0 0
4816e4a8ae95 Uploaded
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>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2160 FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;HexadecimalString;Ascending;01130055000856008c2e01c24011c1911102204e00002200240045e810000414062130060040c108001002a40049070201020001e034411001201160d002488c006201140c01c00000010044008780006c518608130521d98420180e09506c4020c0806144000004001190008011006000400800a88086903a08010106805020
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
4816e4a8ae95 Uploaded
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
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2169 -0.0895 -10.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2170 0.6250 -11.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2171 1.3395 -10.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2172 1.3395 -9.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2173 2.0539 -9.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2174 2.7684 -9.9625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2175 3.4829 -9.5500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2176 3.4829 -8.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2177 4.1973 -9.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2178 4.9118 -9.5500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2179 4.9118 -8.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2180 5.6263 -9.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
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
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2183 1.6901 -10.9168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2184 1.4390 -11.7027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2185 1.9941 -12.3131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2186 2.8002 -12.1376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2187 3.0512 -11.3517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2188 3.8351 -10.9556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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:
diff changeset
2192 1 2 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2193 2 3 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2194 3 4 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2195 4 5 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2196 5 6 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2197 1 6 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2198 6 7 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2199 7 8 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2200 8 9 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2201 9 10 1 1 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2202 9 11 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2203 11 12 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2204 12 13 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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:
diff changeset
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
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2210 17 18 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2211 18 19 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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;HexadecimalString;Ascending;000244038008042040400040001800001100810c00001004000a40c00000010000200041000000812008000000000000012800015080a02000000040804018000000020d04201000120000400024810000000612100480000008000a0010400100c0000110000805008100008200800004400200200000800008001024c0900c
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
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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
parents:
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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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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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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:
diff changeset
2307 2 5 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2308 2 6 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2309 3 7 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2310 3 8 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2311 4 9 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2312 5 10 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2313 5 11 1 6 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2314 6 12 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2315 7 13 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2316 9 14 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2317 10 15 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2318 10 16 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2319 14 17 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2320 15 18 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2321 15 19 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2322 16 20 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2323 18 21 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2324 19 22 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2325 21 23 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2326 23 24 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2327 8 12 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2328 9 13 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2329 20 21 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2330 20 22 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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;HexadecimalString;Ascending;200800548608042000122050013081000900111c01009010104200c000014200022000400000080000c2009640400240800002154084a0010128004080004800400c04090430818002000050048c80000400820410052000302000221230444108c080040000800900018090c00100200154000420202090140a000024c00028
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
2409 17.0669 -12.1372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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
2411 17.5505 -10.5788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2412 16.1917 -10.1572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2413 14.7440 -10.9565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2414 13.7051 -11.9046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2415 13.1898 -11.3067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2416 14.1886 -10.3461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2417 12.3791 -11.4606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2418 13.4617 -10.5277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2419 1 2 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2420 2 3 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2421 3 4 2 0 0 0 0
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:
diff changeset
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;HexadecimalString;Ascending;200200028418040000400842001000001941010c00001004000840c00000010000200001000000000000008000000000010800015180a02002000040800018000008000a0428100012080040000480000004060290040000000000020000400500c000101000200500a100808200010000400200200000800080000024801004
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
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deepakjadmin
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2578 M END
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deepakjadmin
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2580 Talampicillin
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deepakjadmin
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2581
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2593
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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
parents:
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2714 35 37 2 0 0 0 0
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deepakjadmin
parents:
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2715 M END
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deepakjadmin
parents:
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2716 > <Name>
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deepakjadmin
parents:
diff changeset
2717 Fusidic acid
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deepakjadmin
parents:
diff changeset
2718
4816e4a8ae95 Uploaded
deepakjadmin
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2719 > <MolecularFormula>
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deepakjadmin
parents:
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2720 C31H48O6
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deepakjadmin
parents:
diff changeset
2721
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2722 > <MolecularWeight>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2723 516.71
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deepakjadmin
parents:
diff changeset
2724
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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2725 > <ExactMass>
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deepakjadmin
parents:
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2726 516.3451
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deepakjadmin
parents:
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2727
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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2728 > <HeavyAtoms>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2729 37
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2730
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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2731 > <Rings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2732 4
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2733
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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2734 > <AromaticRings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2735 0
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deepakjadmin
parents:
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2736
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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2737 > <MolecularVolume>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2738 537.60
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deepakjadmin
parents:
diff changeset
2739
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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2740 > <RotatableBonds>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2741 6
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2742
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2743 > <HydrogenBondDonors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2744 3
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2745
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2746 > <HydrogenBondAcceptors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2747 6
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2748
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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2749 > <SLogP>
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deepakjadmin
parents:
diff changeset
2750 6.53
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deepakjadmin
parents:
diff changeset
2751
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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2752 > <SMR>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2753 144.09
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2754
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2755 > <TPSA>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2756 104.06
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2757
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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2758 > <Fsp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2759 0.81
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2760
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2761 > <Sp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2762 25
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2763
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2764 > <MolecularComplexity>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2765 42
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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2766
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2767 > <PathLengthFingerprints>
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deepakjadmin
parents:
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2768 FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;HexadecimalString;Ascending;010904048480020004000440021000001981010c00208000100050004402002000200055008008404000408000002000008000200189900000008000400000000008800200241200200001180000040000000400d08408000130020a0218000000000c00104020b0400000904200000000000000000408000080000000003004
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deepakjadmin
parents:
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2769
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2770 $$$$
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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2771 Metoserpate
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deepakjadmin
parents:
diff changeset
2772 NPC 12051113412D
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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2773
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2774 34 38 0 0 1 0 999 V2000
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deepakjadmin
parents:
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parents:
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2776 -3.9820 -7.9619 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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2779 -2.3425 -8.1474 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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2780 -2.6721 -7.3911 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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2781 -1.5213 -8.0677 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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2782 -1.3434 -7.2621 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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deepakjadmin
parents:
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deepakjadmin
parents:
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2787 -0.6192 -6.0303 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
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2788 0.0855 -7.2735 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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deepakjadmin
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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
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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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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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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;HexadecimalString;Ascending;a408146684a8a4610230c542059001801990055c0828f0109c5000c647104b006620b0c78081991031108b80c0c42250c0840001418c2c20034a296081000814120c5420442041400f00094800868800060c16c4101c000061a2800b121058010cc2a800000020050281849cb28301411141060620370c988425210024805000
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
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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
3031 FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;HexadecimalString;Ascending;20090e408488866001940442a2b081091984011c5061b410905210c8478128200622405420801c080602e8924080a48000c000a5c089e019670ad04488043e040208d0690604160002900048000488000a06c2a018873a008020000a061059810cf68c00085160bf000500d0e01055000e4802c4302708a600084500a4c00089
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
3037 25 28 0 0 0 0 999 V2000
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3038 4.5928 -5.3508 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3039 5.3087 -5.7629 0.0000 N 0 0 2 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3040 6.0235 -5.3460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3041 6.0201 -4.5201 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3042 5.3000 -4.1099 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3043 4.5913 -4.5257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3044 2.4626 -4.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3045 1.7462 -4.5248 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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deepakjadmin
parents:
diff changeset
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deepakjadmin
parents:
diff changeset
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parents:
diff changeset
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deepakjadmin
parents:
diff changeset
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deepakjadmin
parents:
diff changeset
3051 3.8900 -3.2775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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deepakjadmin
parents:
diff changeset
3052 4.6031 -2.8610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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deepakjadmin
parents:
diff changeset
3053 5.3045 -3.2259 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
parents:
diff changeset
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deepakjadmin
parents:
diff changeset
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deepakjadmin
parents:
diff changeset
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parents:
diff changeset
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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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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
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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
parents:
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deepakjadmin
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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>
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deepakjadmin
parents:
diff changeset
3093 Quinidine
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deepakjadmin
parents:
diff changeset
3094
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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3095 > <MolecularFormula>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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3096 C20H24N2O2
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deepakjadmin
parents:
diff changeset
3097
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3098 > <MolecularWeight>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3099 324.42
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deepakjadmin
parents:
diff changeset
3100
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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3101 > <ExactMass>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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3102 324.1838
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deepakjadmin
parents:
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3103
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deepakjadmin
parents:
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3104 > <HeavyAtoms>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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3105 24
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deepakjadmin
parents:
diff changeset
3106
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deepakjadmin
parents:
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3107 > <Rings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3108 5
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3109
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deepakjadmin
parents:
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3110 > <AromaticRings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3111 2
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deepakjadmin
parents:
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3112
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deepakjadmin
parents:
diff changeset
3113 > <MolecularVolume>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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3114 303.26
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deepakjadmin
parents:
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3115
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deepakjadmin
parents:
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3116 > <RotatableBonds>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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3117 4
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deepakjadmin
parents:
diff changeset
3118
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deepakjadmin
parents:
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3119 > <HydrogenBondDonors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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3120 1
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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3121
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deepakjadmin
parents:
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3122 > <HydrogenBondAcceptors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3123 4
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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3124
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deepakjadmin
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deepakjadmin
parents:
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3126 4.03
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deepakjadmin
parents:
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3127
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deepakjadmin
parents:
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deepakjadmin
parents:
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3129 96.52
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deepakjadmin
parents:
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3130
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deepakjadmin
parents:
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3131 > <TPSA>
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deepakjadmin
parents:
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3132 45.59
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deepakjadmin
parents:
diff changeset
3133
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deepakjadmin
parents:
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3134 > <Fsp3Carbons>
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deepakjadmin
parents:
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3135 0.45
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deepakjadmin
parents:
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3136
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deepakjadmin
parents:
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3137 > <Sp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3138 9
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deepakjadmin
parents:
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3139
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deepakjadmin
parents:
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3140 > <MolecularComplexity>
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deepakjadmin
parents:
diff changeset
3141 59
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deepakjadmin
parents:
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3142
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deepakjadmin
parents:
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3143 > <PathLengthFingerprints>
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deepakjadmin
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3144 FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;HexadecimalString;Ascending;200800548608042000122052013081000900111c01009010104200c000014200022000400000080000c2009640c00240800002154084a0010128004080004800400c04090430818002000050048c80000400820410052000302000221230444108c080040000800900018090c00100200154000420202090140a000024c00028
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deepakjadmin
parents:
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3145
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deepakjadmin
parents:
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3146 $$$$
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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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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
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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
parents:
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3235 M END
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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3236 > <Name>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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3237 Boceprevir
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3238
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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3239 > <MolecularFormula>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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3240 C27H45N5O5
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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3241
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3243 519.68
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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3244
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3247
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3250
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3251 > <Rings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3252 3
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3253
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3255 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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3256
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3259
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3262
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3264 4
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3265
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3267 10
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3268
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3269 > <SLogP>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3270 3.14
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3271
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3272 > <SMR>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3273 141.55
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3274
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3275 > <TPSA>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3276 150.70
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3277
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3278 > <Fsp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3279 0.81
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3280
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3281 > <Sp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3282 22
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3283
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3284 > <MolecularComplexity>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3285 62
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3286
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3287 > <PathLengthFingerprints>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3288 FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;HexadecimalString;Ascending;0100202404088620002401420101009011804106008000000000008d10000210062010040001800000000880000803404000000440106000010041200080008800480002000040480000004401008000200000001200001085a09c0a080001040040000100000001000000802011000000080800200400002440000006000000
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3289
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3290 $$$$
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3291 Amrubicin
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3292 NPC 12051113412D
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3293
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3294 36 40 0 0 0 0 999 V2000
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3295 2.1187 -5.5360 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3296 2.3057 -4.6871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3297 1.7437 -4.1664 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3298 0.9455 -4.3841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3299 0.7381 -5.1801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3300 1.3247 -5.7584 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3301 -2.5321 -1.7511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3302 -2.5333 -2.5748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3303 -1.8139 -2.9878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3304 -1.8157 -1.3380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3305 -1.1041 -1.7474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3306 -1.1048 -2.5764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3307 -0.3892 -2.9856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3308 -0.3918 -1.3360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3309 0.3285 -1.7499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3310 0.3268 -2.5748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3311 1.0413 -2.9874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3312 1.0406 -1.3352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3313 1.7556 -1.7484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3314 1.7592 -2.5762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3315 2.4703 -2.9869 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3316 3.1866 -2.5743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3317 3.1873 -1.7506 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3318 2.4715 -1.3353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3319 3.7189 -1.1090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3320 4.5277 -1.2465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3321 3.8371 -2.2541 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3322 2.9184 -3.6772 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3323 1.9124 -3.4874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3324 1.1235 -6.5670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3325 2.7037 -6.1042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3326 3.4313 -0.3419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3327 1.0382 -0.5086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3328 -0.3920 -0.5086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3329 -0.3920 -3.8106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3330 1.0186 -3.6089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3331 17 20 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3332 8 9 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3333 19 18 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3334 18 15 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3335 19 20 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3336 9 12 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3337 2 3 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3338 11 10 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3339 10 7 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3340 11 12 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3341 3 4 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3342 19 24 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3343 20 21 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3344 21 22 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3345 22 23 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3346 23 24 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3347 4 5 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3348 23 25 1 1 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3349 5 6 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3350 25 26 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3351 23 27 1 6 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3352 11 14 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3353 21 28 1 1 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3354 12 13 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3355 13 16 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3356 6 30 1 6 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3357 15 14 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3358 1 31 1 6 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3359 1 2 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3360 25 32 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3361 7 8 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3362 18 33 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3363 15 16 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3364 14 34 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3365 1 6 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3366 13 35 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3367 16 17 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3368 17 36 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3369 21 29 1 6 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3370 3 29 1 1 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3371 M END
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3372 > <Name>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3373 Amrubicin
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3374
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3375 > <MolecularFormula>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3376 C25H25NO9
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3377
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3378 > <MolecularWeight>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3379 483.47
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3380
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3381 > <ExactMass>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3382 483.1529
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3383
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3384 > <HeavyAtoms>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3385 35
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3386
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3387 > <Rings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3388 5
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3389
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3390 > <AromaticRings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3391 2
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3392
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3393 > <MolecularVolume>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3394 423.81
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3395
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3396 > <RotatableBonds>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3397 3
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3398
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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;HexadecimalString;Ascending;2000204142191064408609612051010039c1810cc0433410000601c000144c302666500d848102840408c080402080c018e400874180c02b003a5444c8011b140438012f0428104052180008043c88440a06a252d08400010149100e0401450580c08c1129106a05108721e8c240140003444e240402008802086190a4d1009c
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
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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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
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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
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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
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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
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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:
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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
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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deepakjadmin
parents:
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3492 28 30 2 0 0 0 0
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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:
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3497 > <MolecularFormula>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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3498 C22H25ClN2O4S
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3499
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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3500 > <MolecularWeight>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3501 448.96
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3502
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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3503 > <ExactMass>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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3504 448.1224
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3505
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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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:
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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;HexadecimalString;Ascending;8416044a008a140048f90340001009123194000c40615814200c44d40000471402631025004281002050819050ca2240430a201151c0e030810808688008191000684480043111001602204000048400100006c61005a1516081001a1001e88159c4880252212285a081900d8213221101410606002b57910008018d67801404
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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:
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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:
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3554 2.8579 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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3555 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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3556 1.4289 -1.6500 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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3558 0.7145 -0.4125 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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3559 0.0000 0.0000 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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3560 0.0000 0.8250 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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3561 0.7145 1.2375 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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3562 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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3563 2.1434 1.2375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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3564 2.8579 0.8250 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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3565 2.1434 2.0625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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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:
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3572 1.2717 3.6952 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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3573 0.9542 4.4567 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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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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3580 4 5 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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3582 6 7 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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3583 7 8 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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3584 8 9 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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3585 9 10 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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3586 10 11 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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3587 11 12 1 1 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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3588 13 11 1 6 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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3589 13 14 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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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:
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3592 16 17 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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3593 17 18 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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3595 18 19 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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3596 19 20 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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3598 20 21 1 6 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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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;HexadecimalString;Ascending;200800548608042000122052013081000900111c01009010104200c000014200022000400000080000c2009640c00240800002154084a0010128004080004800400c04090430818002000050048c80000400820410052000302000221230444108c080040000800900018090c00100200154000420202090140a000024c00028
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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
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deepakjadmin
parents:
diff changeset
3662
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3663 31 33 0 0 1 0 999 V2000
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deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
diff changeset
3666 -2.9059 -1.1359 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
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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
parents:
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deepakjadmin
parents:
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deepakjadmin
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deepakjadmin
parents:
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3681 0.3347 -1.7596 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
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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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3687 0.6558 1.3173 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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3693 1.7243 -2.6350 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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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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3712 16 18 1 0 0 0 0
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deepakjadmin
parents:
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3713 18 19 2 0 0 0 0
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deepakjadmin
parents:
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deepakjadmin
parents:
diff changeset
3715 21 20 1 1 0 0 0
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deepakjadmin
parents:
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3716 21 22 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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3724 20 28 1 0 0 0 0
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deepakjadmin
parents:
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3725 28 29 1 1 0 0 0
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deepakjadmin
parents:
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3726 29 30 1 0 0 0 0
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deepakjadmin
parents:
diff changeset
3727 29 31 2 0 0 0 0
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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;HexadecimalString;Ascending;000000268408940000300142001000001981010c00801000101040cc0000012402201005000381000400088400080200400000054100e0200108016080000800c0080028042051080200004001048000200006009005200081a1100a0800410140c00000000020050081d0808211000000400604200608800400400026801004
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:
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3786
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
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:
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;HexadecimalString;Ascending;000000008080040048000042000008002180010080004800000000c0000002100040000020000000201088000061010000084000480060288001000000804800000800000420000014100054010080000040820210090000040000020000000200480e0100000001081080888093000000480000200000808400010404000400
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
3917 0.9639 -1.8222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3918 0.2495 -1.4097 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3919 -0.4650 -1.8222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3920 -1.1795 -1.4097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3921 -1.8940 -1.8222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3922 -2.6084 -1.4097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3928 -0.4650 0.6528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3929 0.2495 1.0653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3930 0.9639 0.6528 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
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
deepakjadmin
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
deepakjadmin
parents:
diff changeset
3933 2.2335 0.2403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3934 1.7485 -0.4272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3935 0.9639 -0.1722 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3936 0.2495 -0.5847 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3937 2.0035 1.6923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3938 1.4515 2.3054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3939 0.6445 2.1339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3940 1.7064 3.0900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3941 1.0501 -0.9927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3942 -0.4650 -0.9972 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3943 0.2495 0.2403 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3944 -1.1795 0.2403 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3945 2 1 1 6 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3946 2 3 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3947 3 4 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3948 4 5 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3949 5 6 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3950 6 7 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3951 6 8 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3952 8 9 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3953 9 10 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3954 4 10 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3955 10 11 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3956 11 12 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3957 12 13 1 0 0 0 0
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
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3963 19 18 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3964 14 19 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3965 19 20 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3966 2 20 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3967 11 20 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3968 16 21 1 1 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3969 21 22 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3970 22 23 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3971 22 24 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3972 19 25 1 6 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3973 11 26 1 6 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3974 20 27 1 1 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3975 10 28 1 1 0 0 0
4816e4a8ae95 Uploaded
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;HexadecimalString;Ascending;00080c040400800000000040021000001981010c00008000100040004402000000200055000008000000088000002000008000000109800000000000000000000000000200201200000000080000000000000400900400000120000a021000000000000010002080000000900200000000000000000408000080000000001004
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
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deepakjadmin
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4103 M END
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deepakjadmin
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deepakjadmin
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deepakjadmin
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4106
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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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4112
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deepakjadmin
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deepakjadmin
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deepakjadmin
parents:
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4115
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deepakjadmin
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deepakjadmin
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deepakjadmin
parents:
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4118
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deepakjadmin
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deepakjadmin
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4120 4
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deepakjadmin
parents:
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4121
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deepakjadmin
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deepakjadmin
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4123 0
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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
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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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4139
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deepakjadmin
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deepakjadmin
parents:
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4142
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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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4148
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deepakjadmin
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deepakjadmin
parents:
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4151
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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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4211 M END
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deepakjadmin
parents:
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4212 > <Name>
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deepakjadmin
parents:
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4213 Vidarabine
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deepakjadmin
parents:
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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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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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4816e4a8ae95 Uploaded
deepakjadmin
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4816e4a8ae95 Uploaded
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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;HexadecimalString;Ascending;580060fa828090c000140840001400101988055c100008540800008960331a08a96810290081000c011086a1a0c0128432061480c3800182080a23080c0114a00060903c0427c0642000a5200241832182000108180521661181001b0000038684580140112824011120000883632000000162046128b083518c02100241a204
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:
diff changeset
4269
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4270 33 37 0 0 0 0 999 V2000
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4271 -0.7916 -1.1904 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4272 -1.5122 -0.7774 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4273 -0.0883 -0.7774 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4274 -0.7916 -2.0162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4275 -2.2354 -1.1904 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4276 -1.5122 0.0484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4277 -0.0883 0.0484 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4278 0.6948 -1.0366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4279 -1.5122 -2.4291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4280 -2.2354 -2.0162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4281 -2.9388 -0.7774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4282 -2.2354 -0.3646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4283 -0.7916 0.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4284 0.6948 0.3018 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4285 0.0057 0.8628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4286 1.1790 -0.3646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4287 -2.9388 -2.4291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4288 -3.6593 -1.1904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4289 0.9454 1.0793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4290 -3.6593 -2.0162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4291 1.7570 1.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4292 -4.3712 -2.4291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4293 2.0162 2.0361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4294 2.3067 0.6436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4295 2.8250 2.2127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4296 3.0784 2.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4297 3.3774 1.6033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4298 3.8758 3.1724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4299 4.1747 1.7684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4300 4.4340 2.5516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4301 -0.7916 -0.3655 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4302 -1.5122 -1.6024 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4303 -0.0153 -1.6346 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4304 1 2 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4305 1 3 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4306 1 4 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4307 2 5 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4308 2 6 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4309 3 7 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4310 3 8 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4311 4 9 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4312 5 10 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4313 5 11 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4314 5 12 1 1 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4315 6 13 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4316 7 14 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4317 7 15 1 1 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4318 8 16 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4319 10 17 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4320 11 18 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4321 14 19 1 1 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4322 17 20 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4323 19 21 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4324 20 22 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4325 21 23 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4326 21 24 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4327 23 25 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4328 25 26 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4329 25 27 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4330 26 28 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4331 27 29 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4332 28 30 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4333 7 13 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4334 9 10 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
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;HexadecimalString;Ascending;000a0c040408800000400040021000001981010c00008004100841404402000000210055000008000000088000002000018800013189800000000040800008000000010204201200000000080004000000000602900400000128000a021040000080000018002884000100908200000000400000000408800080000000801004
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
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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
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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:
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deepakjadmin
parents:
diff changeset
4603 33 35 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4604 1 4 1 6 0 0 0
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deepakjadmin
parents:
diff changeset
4605 33 36 1 0 0 0 0
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deepakjadmin
parents:
diff changeset
4606 6 37 1 0 0 0 0
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deepakjadmin
parents:
diff changeset
4607 2 6 1 0 0 0 0
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deepakjadmin
parents:
diff changeset
4608 1 2 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4609 37 3 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4610 1 3 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4611 M END
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4612 > <Name>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4613 Triamcinolone acetonide phosphate
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4614
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4615 > <MolecularFormula>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4616 C24H32FO9P
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4617
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4618 > <MolecularWeight>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4619 514.48
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4620
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4621 > <ExactMass>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4622 514.1768
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4623
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4624 > <HeavyAtoms>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4625 35
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4626
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4627 > <Rings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4628 5
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4629
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4630 > <AromaticRings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4631 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4632
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4633 > <MolecularVolume>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4634 456.41
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4635
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4636 > <RotatableBonds>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4637 4
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4638
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4639 > <HydrogenBondDonors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4640 3
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4641
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4642 > <HydrogenBondAcceptors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4643 9
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4644
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4645 > <SLogP>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4646 4.59
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4647
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4648 > <SMR>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4649 122.28
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4650
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4651 > <TPSA>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4652 143.73
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4653
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4654 > <Fsp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4655 0.75
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4656
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4657 > <Sp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4658 18
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4659
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4660 > <MolecularComplexity>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4661 65
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4662
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4663 > <PathLengthFingerprints>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4664 FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;HexadecimalString;Ascending;000804261603800084081049001010003981010c006088001000110845121010216010552800080001000a95a0c824000480000001898000080210000040050400108002042090900000010804200240020000089084000001a1420e0210000484000040000824a00100209102400100100c0a00400609001581008000440084
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4665
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4666 $$$$
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4667 Stirofos
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4668 NPC 12051113412D
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4669
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4670 19 19 0 0 0 0 999 V2000
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deepakjadmin
parents:
diff changeset
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deepakjadmin
parents:
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4672 3.3471 0.4127 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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4673 2.1022 -0.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4674 2.1185 1.1405 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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4675 3.7483 -0.2954 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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4676 3.7675 1.1225 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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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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4680 4.5756 -0.3017 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4681 3.3605 1.8340 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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4682 0.8818 0.4575 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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4683 0.8490 1.8568 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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4684 5.3930 -0.3021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4685 4.5694 -1.1291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4686 4.5783 0.5316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4687 0.0523 0.4896 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4688 5.8135 0.4077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4689 5.2776 -1.5415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4690 1 2 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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4693 2 5 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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4698 5 10 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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4703 10 15 1 0 0 0 0
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deepakjadmin
parents:
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4704 10 16 2 0 0 0 0
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deepakjadmin
parents:
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4705 12 17 1 0 0 0 0
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deepakjadmin
parents:
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deepakjadmin
parents:
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4707 15 19 1 0 0 0 0
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deepakjadmin
parents:
diff changeset
4708 9 12 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4709 M END
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4710 > <Name>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4711 Stirofos
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4712
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4713 > <MolecularFormula>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4714 C10H9Cl4O4P
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4715
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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:
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4757
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4758 > <MolecularComplexity>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4759 37
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
4762 FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;HexadecimalString;Ascending;040041000208242000000020013008000000000000220440000a0059002401005064000000030000000800002080481200000010080001008840104000000c040040000106000000040050200004020000000a01100400014400000202004106804000001020440600010010c011000000600000100000801c00000c00600408
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4763
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4764 $$$$
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4766 NPC 12051113412D
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4767
4816e4a8ae95 Uploaded
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
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deepakjadmin
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4832 M END
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deepakjadmin
parents:
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4833 > <Name>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4834 Benphothiamine
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deepakjadmin
parents:
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4835
4816e4a8ae95 Uploaded
deepakjadmin
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4836 > <MolecularFormula>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4837 C19H23N4O6PS
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deepakjadmin
parents:
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4838
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4839 > <MolecularWeight>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4840 466.45
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4841
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4842 > <ExactMass>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4843 466.1076
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4844
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4845 > <HeavyAtoms>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4846 31
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4847
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4848 > <Rings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4849 2
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4850
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4851 > <AromaticRings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4852 2
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4853
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4854 > <MolecularVolume>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4855 402.06
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4856
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4857 > <RotatableBonds>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4858 10
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4859
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4860 > <HydrogenBondDonors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4861 3
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4862
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4863 > <HydrogenBondAcceptors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4864 10
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4865
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4866 > <SLogP>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4867 3.26
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4868
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4869 > <SMR>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4870 116.68
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4871
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4872 > <TPSA>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4873 155.94
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4874
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4875 > <Fsp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4876 0.26
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4877
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4878 > <Sp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4879 5
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4880
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4881 > <MolecularComplexity>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4882 73
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4883
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4884 > <PathLengthFingerprints>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4885 FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;HexadecimalString;Ascending;00034529028b0c9920180101021c01101108025c00089251280c04ec0023000002202200402108050100100920c8229088004000400040940800614803c01405006100500429c80402000141000482001442070210051198308100028640404480a0400040000804000300108012080042410044612235951588400906400100
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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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:
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4890
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4891 28 30 0 0 0 0 999 V2000
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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4893 -1.6707 -0.1622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
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4894 -0.2174 -0.1622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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deepakjadmin
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4895 -0.9631 -1.4463 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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4896 -1.6707 0.6628 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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4897 -2.3990 -0.5729 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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4898 0.4902 -0.5729 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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4900 -0.2589 -1.8121 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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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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4908 -1.6810 -2.6682 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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4816e4a8ae95 Uploaded
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
parents:
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deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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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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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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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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4938 14 20 1 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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4942 23 24 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4943 24 25 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4944 25 26 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4945 26 27 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4946 26 28 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4947 15 20 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4948 17 21 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4949 19 22 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4950 M END
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4951 > <Name>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4952 Tamoxifen
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4953
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4954 > <MolecularFormula>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4955 C26H29NO
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4956
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4957 > <MolecularWeight>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4958 371.51
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4959
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4960 > <ExactMass>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4961 371.2249
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4962
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4963 > <HeavyAtoms>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4964 28
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4965
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4966 > <Rings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4967 3
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4968
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4969 > <AromaticRings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4970 3
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4971
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4972 > <MolecularVolume>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4973 381.97
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4974
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4975 > <RotatableBonds>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4976 8
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4977
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4978 > <HydrogenBondDonors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4979 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4980
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4981 > <HydrogenBondAcceptors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4982 2
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4983
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4984 > <SLogP>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4985 6.57
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4986
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4987 > <SMR>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4988 120.56
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4989
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4990 > <TPSA>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4991 12.47
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4992
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4993 > <Fsp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4994 0.23
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4995
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4996 > <Sp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4997 6
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4998
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4999 > <MolecularComplexity>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5000 48
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5001
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5002 > <PathLengthFingerprints>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5003 FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;HexadecimalString;Ascending;000024400418240000100840009001000140000800001010000000c000004000002000810081080000100000400000500000000140000000c0480040800008040000100004200100060800400004800000010204100720000001000212004005488280100000000400010010a004000081400000000408900020000420801000
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5004
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5005 $$$$
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5006 Fostriecin
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5007 NPC 12051113412D
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5008
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5009 29 29 0 0 0 0 999 V2000
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5010 -0.2643 -0.1972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5011 -0.9191 -0.5759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5012 0.3550 -0.6549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5013 -0.2643 0.5759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5014 -1.6056 -0.1657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5015 -0.3669 -1.2388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5016 -1.5464 -1.1835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5017 1.0414 -0.1972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5018 -0.9035 1.1637 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5019 -2.2329 -0.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5020 1.7556 -0.7259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5021 1.0414 0.5484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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deepakjadmin
parents:
diff changeset
5022 -0.9902 2.0081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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deepakjadmin
parents:
diff changeset
5023 -1.7753 0.8956 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5024 -0.0197 1.4636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5025 -2.8799 -0.1776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5026 2.4420 -0.1972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5027 -3.5663 -0.5917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5028 -2.8799 0.6075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5029 3.1837 -0.7812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5030 -4.2685 -0.1776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5031 -3.5821 1.0258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5032 3.8702 -0.3078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5033 -4.2685 0.6075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5034 -4.9786 -0.5917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5035 4.5408 -0.8205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5036 5.2824 -0.3078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5037 5.9018 -0.8837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5038 6.6711 -0.3393 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5039 1 2 1 0 0 0 0
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deepakjadmin
parents:
diff changeset
5040 1 3 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5041 1 4 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5042 2 5 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5043 2 6 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5044 2 7 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5045 3 8 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5046 4 9 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5047 5 10 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5048 8 11 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5049 8 12 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5050 9 13 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5051 9 14 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5052 9 15 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5053 10 16 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5054 11 17 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5055 16 18 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5056 16 19 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5057 17 20 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5058 18 21 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5059 19 22 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5060 20 23 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5061 21 24 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5062 21 25 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5063 23 26 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5064 26 27 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5065 27 28 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5066 28 29 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5067 22 24 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5068 M END
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5069 > <Name>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5070 Fostriecin
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5071
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5072 > <MolecularFormula>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5073 C19H27O9P
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5074
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5075 > <MolecularWeight>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5076 430.39
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5077
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5078 > <ExactMass>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5079 430.1393
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5080
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5081 > <HeavyAtoms>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5082 29
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5083
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5084 > <Rings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5085 1
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5086
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5087 > <AromaticRings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5088 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5089
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5090 > <MolecularVolume>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5091 408.00
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5092
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5093 > <RotatableBonds>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5094 11
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5095
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5096 > <HydrogenBondDonors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5097 5
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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;HexadecimalString;Ascending;010004020280920004000440003008001900030c2020880000005008443010204060005300a00840410140892080200000800020020990100802000000404400000840000424a20020000008000806010240040050040a20009008022218020481000c10184000904002009052000000400000c0000000041108000000461004
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
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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
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deepakjadmin
parents:
diff changeset
5136 -1.2327 1.4264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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deepakjadmin
parents:
diff changeset
5137 -1.9472 1.8389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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deepakjadmin
parents:
diff changeset
5138 -2.6616 1.4264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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deepakjadmin
parents:
diff changeset
5139 -3.3761 1.8389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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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
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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
4816e4a8ae95 Uploaded
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
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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:
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
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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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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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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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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
5183 24 26 1 0 0 0 0
4816e4a8ae95 Uploaded
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;HexadecimalString;Ascending;000804201401804000080049001000001980010c00608000910010004400100000200054080008000000089480482400008000000089800000000000004000000000000000000000000001080400000000000080108400000020000a0210000000000000000800a0080000d00000000000080000000408000000802000040000
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
5244 23 24 0 0 1 0 999 V2000
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5245 4.7773 -3.2949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5246 3.9704 -3.1234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5247 4.1419 -2.3164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5248 3.7988 -3.9304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5249 3.1634 -2.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5250 2.6113 -3.5650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5251 2.9084 -2.1672 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5252 2.1015 -1.9957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5253 1.8465 -1.2111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5254 1.0396 -1.0396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5255 0.4875 -1.6527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5256 0.7846 -0.2549 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5257 0.0000 0.0000 0.0000 N 0 0 1 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5258 0.0000 0.8250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5259 -0.8250 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5260 -0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5261 -1.4084 -0.5834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5262 0.7846 1.0799 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5263 0.4491 1.8336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5264 1.4991 1.4924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5265 1.2695 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5266 1.9883 0.8175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5267 1.9883 0.0075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5268 1 2 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5269 2 3 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5270 2 4 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5271 2 5 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5272 5 6 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5273 5 7 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5274 7 8 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5275 8 9 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5276 9 10 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5277 10 11 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5278 12 10 1 6 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5279 12 13 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5280 14 13 1 1 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5281 14 15 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5282 15 16 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5283 13 16 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5284 16 17 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5285 14 18 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5286 18 19 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5287 18 20 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5288 18 21 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5289 12 21 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5290 21 22 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5291 21 23 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5292 M END
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5293 > <Name>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5294 Sulbactam pivoxil
4816e4a8ae95 Uploaded
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
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5301
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5302 > <ExactMass>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5303 347.1039
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5304
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5305 > <HeavyAtoms>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5306 23
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5307
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5308 > <Rings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5309 2
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5310
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5311 > <AromaticRings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5312 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5313
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5314 > <MolecularVolume>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5315 309.16
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5316
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5317 > <RotatableBonds>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5318 6
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5319
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5320 > <HydrogenBondDonors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5321 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5322
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5323 > <HydrogenBondAcceptors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5324 8
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5325
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5326 > <SLogP>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5327 2.15
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5328
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5329 > <SMR>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5330 80.12
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5331
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5332 > <TPSA>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5333 107.05
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5334
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5335 > <Fsp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5336 0.79
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5337
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5338 > <Sp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5339 11
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5340
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5341 > <MolecularComplexity>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5342 64
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5343
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5344 > <PathLengthFingerprints>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5345 FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;HexadecimalString;Ascending;0103400900080400400012600010c1101180044c00442200600105a8100005040221200700000100000002a400098082a1420000c124c1001400100000200000203800060825000000410060408180402c590400110521508021180e89402800c8448040400044820000a0020211402000040a04a0808410380a808106007180
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5346
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5347 $$$$
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5348 Alemcinal
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5349 NPC 12051113412D
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5350
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5351 49 52 0 0 0 0 999 V2000
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5352 6.1744 -4.9489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5353 6.9993 -4.9372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5354 7.3975 -4.2195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5355 5.7477 -4.2429 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
5357 7.3892 -5.0432 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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deepakjadmin
parents:
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deepakjadmin
parents:
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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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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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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;HexadecimalString;Ascending;210000028408842000000042001000001980010c00001000100200c00000010002200044000000000000089000800080000000014000a020010040408000080400080009040000000200004000048000000002001004000000a0080a0400400100c0000000000005008100808001000006400204300408800408000024c00008
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:
diff changeset
5625
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5626 25 27 0 0 0 0 999 V2000
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5627 2.2718 0.7769 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5628 2.2718 1.5557 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5629 1.4280 0.7769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5630 3.0267 0.3806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5631 1.4280 1.5557 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5632 2.9891 1.9794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5633 0.8780 0.1825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5634 3.7065 0.7769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5635 3.0267 -0.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5636 0.7346 1.9998 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5637 3.7065 1.5830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5638 4.4443 0.3464 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5639 2.3435 -0.8936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5640 3.7304 -0.8936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5641 0.0376 1.5966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5642 -0.6899 1.9998 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5643 0.0376 0.7906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5644 -1.4107 1.5796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5645 -0.6899 2.8367 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5646 -2.1383 1.9929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5647 -1.4107 0.7564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5648 -2.8556 1.5796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5649 -2.1247 0.3601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5650 -2.8556 0.7427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5651 2.2718 2.3807 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5652 1 2 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5653 1 3 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5654 1 4 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5655 2 5 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5656 2 6 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5657 3 7 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5658 4 8 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5659 4 9 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5660 5 10 1 1 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5661 6 11 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5662 8 12 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5663 9 13 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5664 9 14 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5665 10 15 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5666 15 16 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5667 15 17 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5668 16 18 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5669 16 19 1 1 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5670 18 20 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5671 18 21 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5672 20 22 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5673 21 23 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5674 22 24 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5675 3 5 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5676 8 11 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5677 23 24 2 0 0 0 0
4816e4a8ae95 Uploaded
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;HexadecimalString;Ascending;0010041480081601002a0142001089909180110e00808000b84001ddc8010020023110f6004189040002488400480200c48200016001e0008920316491061809444801400c68c0000040014a011480002c008208100530918020180a0a30456020c02100600000bf000190d0c01124000140080022a004800400000006801834
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:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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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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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:
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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:
diff changeset
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deepakjadmin
parents:
diff changeset
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deepakjadmin
parents:
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parents:
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parents:
diff changeset
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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
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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
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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5799 16 13 1 0 0 0 0
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deepakjadmin
parents:
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5800 30 15 1 0 0 0 0
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deepakjadmin
parents:
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5801 16 15 1 0 0 0 0
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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:
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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;HexadecimalString;Ascending;000804001401800000081049005008101980010c00408000300000006402100000200054080008000000089480482400008000000009800080000000104000200800010000400090024000080400001000000000100400000020000a021000220400000000080080010010900000200000000000002409001400000000040000
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5856
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5857 $$$$
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5858 Estradiol cypionate
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5859 NPC 12051113412D
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5860
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5861 32 36 0 0 0 0 999 V2000
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5862 0.1753 -1.1170 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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5863 -0.5430 -1.5329 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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5864 0.1753 -0.2956 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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5865 0.9658 -1.3748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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5866 -1.2511 -1.1170 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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5867 -0.5430 -2.3647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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5868 0.9658 -0.0378 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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5869 -0.5430 0.1203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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5870 0.1272 0.4262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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5871 1.4539 -0.6977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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5872 -1.9694 -1.5329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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5873 -1.2511 -0.2956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5874 -1.2511 -2.7771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5875 1.0311 0.7080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5876 -1.9694 -2.3647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5877 -2.6843 -1.1170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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5878 1.7838 1.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5879 -2.6843 -2.7771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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5880 -3.4129 -1.5329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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5881 1.7666 1.8423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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deepakjadmin
parents:
diff changeset
5882 2.5606 0.7355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5883 -3.4129 -2.3647 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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5884 2.4678 2.2684 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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5886 2.4506 3.0932 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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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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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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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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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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5909 14 17 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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5910 15 18 1 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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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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5918 25 26 1 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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5922 7 10 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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5923 8 12 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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5924 13 15 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5925 19 22 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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5926 28 29 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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5927 1 30 1 6 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5928 2 31 1 1 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5929 5 32 1 6 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5930 M END
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5931 > <Name>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5932 Estradiol cypionate
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5933
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5934 > <MolecularFormula>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5935 C26H36O3
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5936
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5937 > <MolecularWeight>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5938 396.56
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5939
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5940 > <ExactMass>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5941 396.2664
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5942
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5943 > <HeavyAtoms>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5944 29
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5945
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5946 > <Rings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5947 5
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5948
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5949 > <AromaticRings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5950 1
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5951
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5952 > <MolecularVolume>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5953 401.47
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5954
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5955 > <RotatableBonds>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5956 5
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5957
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5958 > <HydrogenBondDonors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5959 1
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5960
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5961 > <HydrogenBondAcceptors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5962 3
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5963
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5964 > <SLogP>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5965 6.42
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5966
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5967 > <SMR>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5968 114.31
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5969
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5970 > <TPSA>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5971 46.53
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5972
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5973 > <Fsp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5974 0.73
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5975
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5976 > <Sp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5977 19
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5978
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5979 > <MolecularComplexity>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5980 42
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5981
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5982 > <PathLengthFingerprints>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5983 FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;HexadecimalString;Ascending;200000440408800001840040201001001981010c0000101010004040000200200220000500800000000008904000804000400001010080000008004088000a000000000a04201000020000000004000000020680900400002108000a000041010880800018002004000100c08200040000400004000408800080010020801004
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5984
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5985 $$$$
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5986 Cilobamine
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5987 NPC 12051113412D
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5988
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5989 21 23 0 0 0 0 999 V2000
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:
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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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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
diff changeset
6000 3.0639 -3.2279 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
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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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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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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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6030 16 19 1 0 0 0 0
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
diff changeset
6033 1 4 1 0 0 0 0
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deepakjadmin
parents:
diff changeset
6034 M END
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6035 > <Name>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6036 Cilobamine
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6037
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6038 > <MolecularFormula>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6039 C17H23Cl2NO
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6040
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6041 > <MolecularWeight>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6042 328.28
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6079
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6080 > <Sp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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6082
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6083 > <MolecularComplexity>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6084 53
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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6085
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6086 > <PathLengthFingerprints>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6087 FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;HexadecimalString;Ascending;200000148408042000020042001088000900010800021000100200c00022010002600000000008000000009000c00040001000014000a1008120004080000800000800090400000806000160000480000000820010252001000000020000454180c0800000000005000980808001000000400004200400800000000424c00428
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deepakjadmin
parents:
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6088
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6089 $$$$
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6090 Sitagliptin
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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6092
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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deepakjadmin
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deepakjadmin
parents:
diff changeset
6147 24 25 1 0 0 0 0
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deepakjadmin
parents:
diff changeset
6148 24 26 2 0 0 0 0
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deepakjadmin
parents:
diff changeset
6149 26 27 1 0 0 0 0
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deepakjadmin
parents:
diff changeset
6150 20 27 2 0 0 0 0
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deepakjadmin
parents:
diff changeset
6151 27 28 1 0 0 0 0
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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;HexadecimalString;Ascending;0501240c90080c0102022148191101011380014404c1113e080000c800548808022000469a00800004000494040a0202c444f3015240e10011280279810408000414024a04408265220004c02205801806008220148800b00110801a00005d0110c51880018004070001000a8095100010410804302610a0480000802cd80000
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
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deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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6213 -1.5042 -2.5208 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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6214 -0.7921 -2.9292 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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6215 -0.7921 -1.2792 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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6216 -0.0801 -1.6958 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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6217 -0.0791 -2.5208 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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6218 0.6320 -2.9301 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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6219 1.3465 -2.5190 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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6220 0.6299 -1.2801 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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6221 1.3451 -1.6986 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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6222 1.3530 -0.0442 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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6223 0.6307 -0.4538 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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6224 2.0682 -0.4627 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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6225 2.0580 -1.2917 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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6226 3.3325 -0.8949 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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6227 2.8558 -0.2215 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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6228 -2.2208 -2.9292 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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6229 -0.0875 -0.8708 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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6230 -0.0875 -0.0375 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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6231 1.3375 -0.8708 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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6232 2.0625 0.3625 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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6233 3.8212 0.2726 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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6234 4.1545 -0.9302 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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6235 2.8483 0.6059 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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6236 0.6250 -2.1042 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
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deepakjadmin
parents:
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6237 2.0500 -2.1167 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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6238 3.8171 1.0976 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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6239 4.5337 -0.1399 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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6240 2.8394 -1.5563 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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6243 2 3 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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6248 8 10 1 0 0 0 0
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deepakjadmin
parents:
diff changeset
6249 5 18 1 1 0 0 0
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deepakjadmin
parents:
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6250 9 10 1 0 0 0 0
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deepakjadmin
parents:
diff changeset
6251 12 19 1 1 0 0 0
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deepakjadmin
parents:
diff changeset
6252 3 6 2 0 0 0 0
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deepakjadmin
parents:
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6253 10 20 1 1 0 0 0
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deepakjadmin
parents:
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6254 5 4 1 0 0 0 0
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deepakjadmin
parents:
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6255 13 21 1 1 0 0 0
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deepakjadmin
parents:
diff changeset
6256 5 6 1 0 0 0 0
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deepakjadmin
parents:
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6257 16 22 1 1 0 0 0
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deepakjadmin
parents:
diff changeset
6258 15 23 1 1 0 0 0
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deepakjadmin
parents:
diff changeset
6259 9 12 1 0 0 0 0
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deepakjadmin
parents:
diff changeset
6260 16 24 1 6 0 0 0
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deepakjadmin
parents:
diff changeset
6261 10 14 1 0 0 0 0
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deepakjadmin
parents:
diff changeset
6262 9 25 1 6 0 0 0
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deepakjadmin
parents:
diff changeset
6263 13 11 1 0 0 0 0
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deepakjadmin
parents:
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6264 14 26 1 6 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6265 11 12 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6266 22 27 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6267 22 28 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6268 14 29 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6269 13 14 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6270 16 13 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6271 29 15 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6272 16 15 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6273 M END
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6274 > <Name>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6275 Doxibetasol
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6276
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6277 > <MolecularFormula>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6278 C22H29FO4
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6279
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6280 > <MolecularWeight>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6281 376.46
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6282
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6283 > <ExactMass>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6284 376.2050
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6285
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6286 > <HeavyAtoms>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6287 27
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6288
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6289 > <Rings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6290 4
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6291
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6292 > <AromaticRings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6293 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6294
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6295 > <MolecularVolume>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6296 370.39
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6297
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6298 > <RotatableBonds>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6299 1
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6300
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6301 > <HydrogenBondDonors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6302 2
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6303
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6304 > <HydrogenBondAcceptors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6305 4
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6306
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6307 > <SLogP>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6308 3.78
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6309
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6310 > <SMR>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6311 100.07
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6312
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6313 > <TPSA>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6314 74.60
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6315
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6316 > <Fsp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6317 0.73
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6318
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6319 > <Sp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6320 16
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6321
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6322 > <MolecularComplexity>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6323 46
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6324
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6325 > <PathLengthFingerprints>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6326 FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;HexadecimalString;Ascending;000804001401800004081049001000001980010c00608000100010004402100000200054080008000000089480482400008000000089800000000000004000000000000000000090000001080400000002000000108400000020000a0210000000000000000800a0010000900000000000080000000409001400000000040000
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6327
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6328 $$$$
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6329 Fazadinium
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6330 NPC 12051113412D
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6331
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6332 34 39 0 0 0 0 999 V2000
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6333 -0.8556 -2.8430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6334 -1.1105 -2.0584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6335 -0.6256 -1.3909 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:
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:
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
parents:
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6407 M END
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deepakjadmin
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deepakjadmin
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6409 Fazadinium
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deepakjadmin
parents:
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6410
4816e4a8ae95 Uploaded
deepakjadmin
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deepakjadmin
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deepakjadmin
parents:
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deepakjadmin
parents:
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6414 > <MolecularWeight>
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deepakjadmin
parents:
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deepakjadmin
parents:
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6416
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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6418 444.2062
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deepakjadmin
parents:
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6419
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deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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6421 34
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deepakjadmin
parents:
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6422
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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6423 > <Rings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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6424 6
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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6425
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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6426 > <AromaticRings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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6427 4
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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6428
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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6429 > <MolecularVolume>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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6430 404.24
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deepakjadmin
parents:
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6431
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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6433 4
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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6434
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deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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6436 0
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deepakjadmin
parents:
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6437
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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6439 6
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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6440
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deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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6443
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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6446
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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6448 42.34
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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6449
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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6452
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deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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6454 2
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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6455
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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6457 49
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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6462 $$$$
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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
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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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6517 M END
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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6518 > <Name>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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6519 Protokylol
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deepakjadmin
parents:
diff changeset
6520
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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6521 > <MolecularFormula>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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6522 C18H21NO5
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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6523
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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6524 > <MolecularWeight>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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6525 331.36
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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6526
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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6528 331.1420
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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6529
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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6532
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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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;HexadecimalString;Ascending;100020540008242000320040201081000900100000011010020200c0000040000220000000800084080000044040804000000001400000180028104c80002a00001000010420018002000140040484400000820410052000202000021000444108c0800000000004000180008001000005400000080000900000000024c00028
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6571
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6572 $$$$
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6573 Methylprednisolone aceponate
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6574 NPC 12051113412D
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6575
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6576 38 41 0 0 0 0 999 V2000
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6577 -1.2722 -1.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6578 -1.2734 -2.2982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6579 -0.5586 -2.7110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6580 -0.5604 -1.0580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6581 0.1545 -1.4658 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6582 0.1538 -2.2956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6583 0.8670 -2.7084 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6584 1.5855 -2.2977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6585 0.8638 -1.0506 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6586 1.5823 -1.4717 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6587 1.5936 0.1810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6588 0.8699 -0.2264 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6589 2.3033 -0.2349 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6590 2.2961 -1.0568 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6591 3.0829 -1.3228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6592 3.5722 -0.6595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6593 3.0935 0.0134 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6594 -1.9882 -2.7101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6595 0.1676 -0.6409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6596 0.2934 0.4278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6597 1.5917 -0.6468 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6598 2.3238 0.5899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6599 1.4573 -3.2848 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6600 0.2330 -3.2363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6601 0.8762 -1.8755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6602 2.3220 -1.8814 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6603 3.3500 0.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6604 3.9193 0.0036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6605 4.1577 0.9598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6606 2.8006 1.4071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6607 4.4160 1.7433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6608 4.3234 -0.7156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6609 5.1483 -0.7254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6610 3.9025 -1.4252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6611 5.5524 -1.4446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6612 5.2237 1.9114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6613 5.7731 1.2960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6614 5.4819 2.6950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6615 7 8 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6616 2 18 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6617 8 10 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6618 5 19 1 1 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6619 9 10 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6620 12 20 1 1 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6621 5 4 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6622 10 21 1 1 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6623 4 1 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6624 13 22 1 1 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6625 5 6 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6626 7 23 1 1 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6627 7 24 1 6 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6628 9 12 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6629 9 25 1 6 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6630 10 14 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6631 14 26 1 6 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6632 13 11 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6633 17 27 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6634 11 12 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6635 17 28 1 6 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6636 13 14 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6637 27 29 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6638 2 3 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6639 27 30 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6640 3 6 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6641 29 31 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6642 1 2 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6643 28 32 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6644 5 9 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6645 32 33 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6646 6 7 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6647 32 34 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6648 14 15 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6649 33 35 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6650 15 16 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6651 31 36 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6652 16 17 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6653 36 37 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6654 17 13 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6655 36 38 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6656 M END
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6657 > <Name>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6658 Methylprednisolone aceponate
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6659
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6660 > <MolecularFormula>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6661 C27H36O7
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6662
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6663 > <MolecularWeight>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6664 472.57
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6665
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6666 > <ExactMass>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6667 472.2461
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6668
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6669 > <HeavyAtoms>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6670 34
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6671
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6672 > <Rings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6673 4
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6674
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6675 > <AromaticRings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6676 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6677
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6678 > <MolecularVolume>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6679 471.91
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6680
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6681 > <RotatableBonds>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6682 7
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6683
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6684 > <HydrogenBondDonors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6685 1
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6686
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6687 > <HydrogenBondAcceptors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6688 7
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6689
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6690 > <SLogP>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6691 4.19
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6692
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6693 > <SMR>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6694 124.82
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6695
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6696 > <TPSA>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6697 106.97
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6698
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6699 > <Fsp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6700 0.70
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6701
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6702 > <Sp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6703 19
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6704
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6705 > <MolecularComplexity>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6706 47
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6707
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6708 > <PathLengthFingerprints>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6709 FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;HexadecimalString;Ascending;000804040401800000080041201000001981010c00608000300050004412001020200055040008000000089000482400008000000189800000000000004001100000000200201000000009080000000002000400908400200168000a0210000000000000180020a0000000900240000080080000000408000080000000041004
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6710
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6711 $$$$
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6712 Raclopride
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6713 NPC 12051113412D
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6714
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6715 22 23 0 0 0 0 999 V2000
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6716 1.1156 0.0998 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
6719 0.3859 0.5542 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
6721 0.3859 -1.0809 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
6724 -0.3232 0.1514 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6725 0.3859 1.4354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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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6761 M END
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deepakjadmin
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6762 > <Name>
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deepakjadmin
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6763 Raclopride
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deepakjadmin
parents:
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6764
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deepakjadmin
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6765 > <MolecularFormula>
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deepakjadmin
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6766 C15H20Cl2N2O3
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deepakjadmin
parents:
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6767
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deepakjadmin
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6768 > <MolecularWeight>
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deepakjadmin
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6769 347.24
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deepakjadmin
parents:
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6770
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deepakjadmin
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deepakjadmin
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6772 346.0851
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deepakjadmin
parents:
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6773
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deepakjadmin
parents:
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6774 > <HeavyAtoms>
4816e4a8ae95 Uploaded
deepakjadmin
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6775 22
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deepakjadmin
parents:
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6776
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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6777 > <Rings>
4816e4a8ae95 Uploaded
deepakjadmin
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6778 2
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
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6781 1
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deepakjadmin
parents:
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6782
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deepakjadmin
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deepakjadmin
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6784 300.67
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deepakjadmin
parents:
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6785
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deepakjadmin
parents:
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6786 > <RotatableBonds>
4816e4a8ae95 Uploaded
deepakjadmin
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6787 5
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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6788
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deepakjadmin
parents:
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6789 > <HydrogenBondDonors>
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deepakjadmin
parents:
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6790 2
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deepakjadmin
parents:
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6791
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deepakjadmin
parents:
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6792 > <HydrogenBondAcceptors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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6793 5
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deepakjadmin
parents:
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6794
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deepakjadmin
parents:
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6795 > <SLogP>
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deepakjadmin
parents:
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6796 4.06
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deepakjadmin
parents:
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6797
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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6798 > <SMR>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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6800
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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6801 > <TPSA>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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6802 61.80
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deepakjadmin
parents:
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6803
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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6804 > <Fsp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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6805 0.53
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deepakjadmin
parents:
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6806
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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6807 > <Sp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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6808 8
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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6809
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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6810 > <MolecularComplexity>
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deepakjadmin
parents:
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6811 66
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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6812
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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deepakjadmin
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deepakjadmin
parents:
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6815
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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6816 $$$$
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
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6819
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
parents:
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6831 -2.8103 -2.7225 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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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
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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6884 M END
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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6885 > <Name>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6886 Clotixamide
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6887
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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6888 > <MolecularFormula>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6889 C24H28ClN3OS
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6890
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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6891 > <MolecularWeight>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6892 442.02
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6893
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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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:
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6903 > <AromaticRings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6904 2
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6905
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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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
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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
6926
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:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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6933 > <MolecularComplexity>
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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
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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
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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
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
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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
parents:
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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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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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7036 M END
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7038 Rapacuronium
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7039
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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7042
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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7045
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7048
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7051
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7053 6
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7054
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7056 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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7057
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7060
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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7065 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:
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
7072
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7075
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:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7081
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
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:
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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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
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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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7119 2 3 1 0 0 0 0
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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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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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7136 17 18 2 0 0 0 0
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deepakjadmin
parents:
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7137 18 19 1 0 0 0 0
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deepakjadmin
parents:
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deepakjadmin
parents:
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7139 20 21 1 0 0 0 0
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deepakjadmin
parents:
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7140 21 22 2 0 0 0 0
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deepakjadmin
parents:
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7141 17 22 1 0 0 0 0
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deepakjadmin
parents:
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7142 M CHG 2 2 1 3 -1
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deepakjadmin
parents:
diff changeset
7143 M END
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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
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deepakjadmin
parents:
diff changeset
7152
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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7153 > <ExactMass>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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7154 305.1627
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deepakjadmin
parents:
diff changeset
7155
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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7156 > <HeavyAtoms>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7157 22
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7158
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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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:
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7165 > <MolecularVolume>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7166 290.28
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7167
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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7168 > <RotatableBonds>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7169 5
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7170
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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7171 > <HydrogenBondDonors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7172 1
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7173
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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7174 > <HydrogenBondAcceptors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7175 5
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7176
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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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;HexadecimalString;Ascending;000200008408042000400042001000005901090c00000004100841c001100000222100410000088020000080008010000108000171a0200200400840800009000008010604601000010000400004810000000602900400000148000a4010400000c0200018002805000100808201000005400000200448800088001004809004
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:
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7205 1.6887 -1.1173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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7206 1.7129 -0.2927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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7207 2.4390 0.0987 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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7208 3.1411 -0.3344 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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7209 3.9657 -0.3586 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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7210 3.9417 -1.1832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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7211 2.3667 -2.3751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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7212 1.6405 -2.7666 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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7213 3.0688 -2.8083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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7214 0.2189 -1.1513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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7215 0.9625 -1.5088 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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7216 0.8523 -2.3264 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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7217 0.0406 -2.4742 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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7218 -0.3508 -1.7481 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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7219 4.5078 -1.7834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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7220 4.5659 0.2075 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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7221 5.3562 -0.0292 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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7223 5.9564 0.5368 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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7224 6.7466 0.3002 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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7225 7.3468 0.8662 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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7227 5.0723 2.4800 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
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deepakjadmin
parents:
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7228 5.8751 2.6701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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7229 6.3039 1.9653 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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7230 5.7662 1.3396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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7231 5.0050 1.6577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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7232 6.1930 3.4313 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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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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7248 14 15 1 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:
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:
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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:
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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:
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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;HexadecimalString;Ascending;009344edc0cc54612d2a01620090c992d101295ce10832443840768c8a210126522830530040cb4050b0c2e60209c6c092c00211c1a7f7090840f174419330c50c7f511409abd0102051034c180780002c1594991985b159a93a580f0b78aa208041a070654032924000d0926b95050018040a00a2e08590018b40814f44386c
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
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deepakjadmin
parents:
diff changeset
7332 1.1881 -0.9879 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
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deepakjadmin
parents:
diff changeset
7333 1.9758 0.0904 0.0000 S 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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7336 -0.2356 -1.5723 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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7337 1.9758 -1.2430 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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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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7343 -1.4884 -0.8587 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
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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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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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7360 2 6 1 0 0 0 0
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deepakjadmin
parents:
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deepakjadmin
parents:
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7362 3 8 1 0 0 0 0
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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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7364 5 10 1 0 0 0 0
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deepakjadmin
parents:
diff changeset
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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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:
diff changeset
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:
diff changeset
7378 20 24 1 0 0 0 0
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deepakjadmin
parents:
diff changeset
7379 23 25 1 0 0 0 0
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deepakjadmin
parents:
diff changeset
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:
diff changeset
7382 4 5 1 0 0 0 0
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deepakjadmin
parents:
diff changeset
7383 10 11 1 0 0 0 0
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deepakjadmin
parents:
diff changeset
7384 12 14 1 0 0 0 0
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deepakjadmin
parents:
diff changeset
7385 26 27 1 0 0 0 0
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deepakjadmin
parents:
diff changeset
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;HexadecimalString;Ascending;01130055000856008c2e01c24011c1911102204e00002200240045e810000410062130060040c108001002a40049070201020001e034411001201160d000488c006201160c01c00000010044008780006c518608130521d98420180e09506c4020c0806144000004001190008011006000400800a88086903a08010106805020
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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:
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7445
4816e4a8ae95 Uploaded
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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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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7495 5 6 2 0 0 0 0
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
diff changeset
7498 11 25 1 6 0 0 0
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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:
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7532
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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7533 > <SLogP>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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7534 4.62
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deepakjadmin
parents:
diff changeset
7535
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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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;HexadecimalString;Ascending;000200460008042000401041001081000100000800001014220e00c000044304022010430002000000002000500000000128001150802021010a40408100080020100001842013400200004004248e000010021e10852002008100025000400140c088410000000500c100028205004005400204200408800008011424c0c80c
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deepakjadmin
parents:
diff changeset
7553
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7554 $$$$
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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7555 Demeclocycline
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deepakjadmin
parents:
diff changeset
7556 NPC 12051113412D
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deepakjadmin
parents:
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7557
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
parents:
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deepakjadmin
parents:
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7565 5.3107 -2.6001 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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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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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
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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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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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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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7610 23 25 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
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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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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7630 31 33 2 0 0 0 0
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deepakjadmin
parents:
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deepakjadmin
parents:
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7632 32 35 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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7633 32 36 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7634 M END
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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7635 > <Name>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7636 Demeclocycline
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7637
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7638 > <MolecularFormula>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7639 C21H21ClN2O8
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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7640
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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7641 > <MolecularWeight>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7642 464.85
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7643
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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7644 > <ExactMass>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7645 464.0986
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7646
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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7647 > <HeavyAtoms>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7648 32
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7649
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7650 > <Rings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7651 4
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7652
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7653 > <AromaticRings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7654 1
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7655
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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7656 > <MolecularVolume>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7657 397.93
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7658
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7659 > <RotatableBonds>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7660 2
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7661
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7662 > <HydrogenBondDonors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7663 6
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7664
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7665 > <HydrogenBondAcceptors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7666 10
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7667
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7668 > <SLogP>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7669 0.84
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7670
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7671 > <SMR>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7672 110.96
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7673
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7674 > <TPSA>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7675 181.62
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7676
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7677 > <Fsp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7678 0.38
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7679
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7680 > <Sp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7681 8
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7682
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7683 > <MolecularComplexity>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7684 64
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7685
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7686 > <PathLengthFingerprints>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7687 FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;HexadecimalString;Ascending;20090e408488866001940442a2b0890d1984011c5063b050905250c847a728200662405420801c081602e8924080a48000d000a5c089e819e70ad044880ebe040208d0690404060006d00048000488000a06c2a018a73a008020000a161059810cf68c00085160bf000500d2e01155000e4802c4300708a600084504a4c00489
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7688
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7689 $$$$
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7690 Oxysonium
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7691 NPC 12051113412D
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7692
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7693 22 23 0 0 1 0 999 V2000
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7694 0.2211 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7695 0.9355 3.7125 0.0000 S 0 3 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7696 1.6500 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7697 0.9355 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7698 1.6500 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7699 1.6500 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7700 2.3645 1.2375 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
7702 2.3645 0.4125 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:
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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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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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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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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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7730 15 16 1 0 0 0 0
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deepakjadmin
parents:
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7731 11 16 1 0 0 0 0
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deepakjadmin
parents:
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7732 9 17 1 1 0 0 0
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deepakjadmin
parents:
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7733 17 18 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7734 18 19 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7735 19 20 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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7736 20 21 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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7737 21 22 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7738 17 22 1 0 0 0 0
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deepakjadmin
parents:
diff changeset
7739 M CHG 1 2 1
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7740 M END
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7741 > <Name>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7742 Oxysonium
4816e4a8ae95 Uploaded
deepakjadmin
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;HexadecimalString;Ascending;200200000408802000410240001000001981010c00401004300a45400000040000211005000000000000089000000000012800013180800020020040800808000020010904211040020000000004000000000602900401000100000a000040010080000000002004000100808200000000400004000c0d800000000060c0100c
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:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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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:
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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
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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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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
7839 4 12 1 1 0 0 0
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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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:
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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;HexadecimalString;Ascending;080805000401800000080041001008101980010c00608000300030006412000000200054001008000002089000482400048000000089800084000000104000000000000000400000004001080000000002000000108400000022000a0210000200000000000000a0000000910000200000080000000408000000000020040080
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:
diff changeset
7935 0.5735 -1.1444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7936 0.8285 -0.3598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7937 0.2764 0.2533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7938 0.5314 1.0379 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7939 1.3160 1.2928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7940 1.3160 2.1178 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7941 0.5314 2.3728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7942 -0.1221 2.8764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7943 -0.8849 2.5623 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7944 -1.5874 2.9949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7945 -2.2159 2.4604 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7946 -1.9018 1.6976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7947 -1.0793 1.7605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7948 0.0464 1.7053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7949 0.7640 3.1643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7950 1.5658 3.3586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7951 1.7984 4.1501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7952 1.2292 4.7473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7953 1.4619 5.5389 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7954 0.4274 4.5530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7955 0.1948 3.7615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7956 -0.6070 3.5672 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7957 -0.2334 -1.3160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7958 -0.4884 -2.1006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7959 1 2 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7960 2 3 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7961 2 4 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7962 4 5 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7963 5 6 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7964 6 7 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7965 7 8 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7966 8 9 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7967 4 9 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7968 7 10 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7969 10 11 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7970 11 12 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7971 12 13 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7972 13 14 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7973 14 15 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7974 16 15 1 6 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7975 16 17 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7976 17 18 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7977 18 19 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7978 19 20 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7979 20 21 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7980 21 22 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7981 22 23 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7982 23 24 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7983 24 25 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7984 21 25 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7985 19 26 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7986 16 26 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7987 19 27 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7988 27 28 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7989 28 29 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7990 29 30 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7991 30 31 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7992 30 32 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7993 32 33 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7994 27 33 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7995 33 34 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7996 13 35 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7997 35 36 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7998 10 36 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7999 M END
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8000 > <Name>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8001 Terconazole
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8002
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8003 > <MolecularFormula>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8004 C26H31Cl2N5O3
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8005
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8006 > <MolecularWeight>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8007 532.46
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8008
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8009 > <ExactMass>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8010 531.1804
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8011
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8012 > <HeavyAtoms>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8013 36
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8014
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8015 > <Rings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8016 5
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8017
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8018 > <AromaticRings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8019 3
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8020
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8021 > <MolecularVolume>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8022 454.53
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8023
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8024 > <RotatableBonds>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8025 8
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8026
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8027 > <HydrogenBondDonors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8028 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8029
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8030 > <HydrogenBondAcceptors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8031 8
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8032
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8033 > <SLogP>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8034 6.74
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8035
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8036 > <SMR>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8037 143.81
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8038
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8039 > <TPSA>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8040 69.02
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8041
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8042 > <Fsp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8043 0.46
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8044
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8045 > <Sp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8046 12
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8047
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8048 > <MolecularComplexity>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8049 78
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8050
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8051 > <PathLengthFingerprints>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8052 FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;HexadecimalString;Ascending;8400015548980e20482311300011c90201008808000140d0620611c000164b14a2705001089081802018839040400200082020014e008801812a1048ca002988001240010420d1449410286002248c418010821c1004210ad101000210004510d4c08809122002040009801a82074005a145030614240aa20000011500c1041c
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8053
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8054 $$$$
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8055 Enviomycin
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8056 NPC 12051113412D
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8057
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8058 48 49 0 0 1 0 999 V2000
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8059 -2.6875 5.8438 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8060 -1.9730 6.2563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8061 -1.2586 5.8438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8062 -0.5441 6.2563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8063 0.1704 5.8438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8064 0.8849 6.2563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8065 1.5993 5.8438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8066 2.3138 6.2563 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8067 3.0283 5.8438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8068 -0.5441 7.0813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8069 0.1704 5.0188 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8070 1.5993 5.0188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8071 3.7427 6.2563 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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8156 M END
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deepakjadmin
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8159
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deepakjadmin
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8256 4 1 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8257 19 20 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8258 8 10 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8259 20 21 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8260 21 22 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8261 9 11 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8262 22 23 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8263 23 18 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8264 10 11 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8265 22 24 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8266 2 3 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8267 24 25 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8268 7 12 1 6 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8269 21 26 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8270 5 6 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8271 26 27 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8272 1 13 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8273 12 28 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8274 M END
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8275 > <Name>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8276 Levotofisopam
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8277
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8278 > <MolecularFormula>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8279 C22H26N2O4
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8280
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8281 > <MolecularWeight>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8282 382.45
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8283
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8284 > <ExactMass>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8285 382.1893
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8286
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8287 > <HeavyAtoms>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8288 28
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8289
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8290 > <Rings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8291 3
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8292
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8293 > <AromaticRings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8294 2
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8295
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8296 > <MolecularVolume>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8297 366.32
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8298
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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:
diff changeset
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;HexadecimalString;Ascending;00000040001a000082100940600001a005c809020000101002000040000040220720c00204802000001801005000854080c00001450000100428004888000a008404000004208104022c00000404000050860204500500002100000210084105889080100008010c000100c08010040005422001100020900000602030804008
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
8337 -0.4882 0.7736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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
8339 -0.4882 -0.8821 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8340 1.0219 -0.7194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8341 1.4986 -0.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8342 1.0448 1.2989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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:
diff changeset
8344 -1.1960 0.3597 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8345 -1.1960 -0.4681 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8346 -0.4882 -1.7099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8347 1.5271 1.7213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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:
diff changeset
8349 -1.9097 0.7736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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:
diff changeset
8351 -1.1960 -2.1238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8352 2.2437 1.4101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8353 -1.9097 -1.7099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8354 -2.6290 -0.4681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8355 -1.9097 -0.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8356 2.8232 1.9611 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8357 -2.6290 -2.1238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8358 -3.3426 -0.8821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8359 2.2123 2.4035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8360 3.5482 1.6186 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8361 3.4311 2.5234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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:
diff changeset
8364 -1.1960 -1.2931 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8365 0.2369 -1.2931 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8366 -0.4882 -0.0571 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8367 1 2 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8368 1 3 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8369 1 4 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8370 1 5 1 1 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8371 2 6 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8372 2 7 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8373 3 8 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8374 3 9 1 1 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8375 3 10 1 6 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8376 4 11 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8377 6 12 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8378 6 13 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8379 9 14 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8380 9 15 2 0 0 0 0
4816e4a8ae95 Uploaded
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
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deepakjadmin
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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
parents:
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deepakjadmin
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deepakjadmin
parents:
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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:
diff changeset
8533 Betamicin
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8534
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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8535 > <MolecularFormula>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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8536 C19H38N4O10
4816e4a8ae95 Uploaded
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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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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8542 482.2588
4816e4a8ae95 Uploaded
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
4816e4a8ae95 Uploaded
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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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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8564
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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8567
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deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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8570
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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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8576
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deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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8579
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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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8585
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deepakjadmin
parents:
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parents:
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deepakjadmin
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deepakjadmin
parents:
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deepakjadmin
parents:
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8631 M END
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deepakjadmin
parents:
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deepakjadmin
parents:
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8633 Ecomustine
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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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deepakjadmin
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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
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4816e4a8ae95 Uploaded
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diff changeset
8642 311.0884
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8643
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8644 > <HeavyAtoms>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8645 20
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8646
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8647 > <Rings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8648 1
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8649
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8650 > <AromaticRings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8651 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8652
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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;HexadecimalString;Ascending;0401000810488400000480460010081019000108800000011000018000100211042010010000018000000080000801000000000843006000800210004080000408109000202010408400014400008040020402001005200005410302091003028040060101002201000220880250410844040800000000800008003004009004
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
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8691 3.2852 2.1010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8692 2.8098 1.4267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8693 1.9882 1.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8694 1.6420 2.2502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8695 1.5128 0.8271 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8696 1.5244 1.6520 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:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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8700 0.0137 -0.6653 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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8701 0.0137 -1.4903 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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8703 -1.4153 -1.4903 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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8705 -2.8442 -1.4903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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8706 -3.5587 -1.9028 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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8707 -2.8442 -0.6653 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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8708 -2.1297 -0.2528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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8709 -1.4153 -0.6653 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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8710 -0.7008 -0.2528 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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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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8722 7 8 1 0 0 0 0
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deepakjadmin
parents:
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8723 9 8 1 0 0 0 0
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deepakjadmin
parents:
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8724 9 10 1 0 0 0 0
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deepakjadmin
parents:
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8725 10 11 1 0 0 0 0
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deepakjadmin
parents:
diff changeset
8726 11 12 1 0 0 0 0
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deepakjadmin
parents:
diff changeset
8727 12 13 1 0 0 0 0
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deepakjadmin
parents:
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8728 13 14 2 0 0 0 0
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deepakjadmin
parents:
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8729 14 15 1 0 0 0 0
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deepakjadmin
parents:
diff changeset
8730 15 16 2 0 0 0 0
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deepakjadmin
parents:
diff changeset
8731 15 17 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8732 17 18 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8733 18 19 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8734 13 19 1 0 0 0 0
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deepakjadmin
parents:
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8735 19 20 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8736 10 20 1 0 0 0 0
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deepakjadmin
parents:
diff changeset
8737 20 21 1 0 0 0 0
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deepakjadmin
parents:
diff changeset
8738 21 22 1 0 0 0 0
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deepakjadmin
parents:
diff changeset
8739 22 23 1 0 0 0 0
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deepakjadmin
parents:
diff changeset
8740 5 23 1 0 0 0 0
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deepakjadmin
parents:
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8741 9 23 1 0 0 0 0
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deepakjadmin
parents:
diff changeset
8742 23 24 1 1 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8743 9 25 1 6 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8744 10 26 1 1 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8745 5 3 1 1 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8746 M END
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8747 > <Name>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8748 Promegestone
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8749
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8750 > <MolecularFormula>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8751 C22H30O2
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8752
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8753 > <MolecularWeight>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8754 326.47
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8755
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8756 > <ExactMass>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8757 326.2246
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8758
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8759 > <HeavyAtoms>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8760 24
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8761
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8762 > <Rings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8763 4
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8764
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8765 > <AromaticRings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8766 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8767
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8768 > <MolecularVolume>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8769 346.74
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8770
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8771 > <RotatableBonds>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8772 2
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8773
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8774 > <HydrogenBondDonors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8775 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8776
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8777 > <HydrogenBondAcceptors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8778 2
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8779
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8780 > <SLogP>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8781 5.18
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8782
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8783 > <SMR>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8784 95.54
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8785
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8786 > <TPSA>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8787 34.14
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8788
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8789 > <Fsp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8790 0.73
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8791
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8792 > <Sp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8793 16
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8794
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8795 > <MolecularComplexity>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8796 35
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8797
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8798 > <PathLengthFingerprints>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8799 FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;HexadecimalString;Ascending;00080c000400800000000040020008001180010c20008000000000004400000000200056000008000000080000082020008000000009800040000000000040000000100000002200000000080000001000000400100000000028000a021002220000000000001080000000940000000000000000002400000000000000000000
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8800
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8801 $$$$
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8802 Eplerenone
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8803 NPC 12051113412D
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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8804
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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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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8851 19 20 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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8854 11 10 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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8859 5 6 1 0 0 0 0
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deepakjadmin
parents:
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8860 24 25 1 0 0 0 0
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deepakjadmin
parents:
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8861 5 26 1 1 0 0 0
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deepakjadmin
parents:
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8862 1 2 1 0 0 0 0
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deepakjadmin
parents:
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8863 9 27 1 1 0 0 0
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deepakjadmin
parents:
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8864 1 4 1 0 0 0 0
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deepakjadmin
parents:
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8865 11 28 1 1 0 0 0
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deepakjadmin
parents:
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deepakjadmin
parents:
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8867 20 29 2 0 0 0 0
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deepakjadmin
parents:
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8868 12 30 1 6 0 0 0
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deepakjadmin
parents:
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8869 11 13 1 0 0 0 0
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deepakjadmin
parents:
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8870 11 12 1 0 0 0 0
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deepakjadmin
parents:
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8871 12 31 1 0 0 0 0
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deepakjadmin
parents:
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8872 31 32 1 0 0 0 0
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deepakjadmin
parents:
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8873 32 13 1 0 0 0 0
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deepakjadmin
parents:
diff changeset
8874 15 16 1 6 0 0 0
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deepakjadmin
parents:
diff changeset
8875 M END
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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;HexadecimalString;Ascending;00080c040400800000000640007000001981010c0020800030005000440200000020005700000800000008800000200000820000018b801000000000000000000000c002002052000200010800100010020004009084080001280a0a0210002204000810190020a00000009002400000000800000024080c0080000000001006
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:
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8938 3.4739 2.1328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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8939 4.1883 1.7203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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8940 4.9028 2.1328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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8941 4.9028 2.9578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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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:
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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:
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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:
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8954 1.2494 3.4231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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8955 1.0193 2.7027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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8956 1.0894 4.2385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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8957 1.7498 2.3324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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8958 1 2 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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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:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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8962 4 5 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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8963 5 6 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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8964 6 7 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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8966 8 9 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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8967 6 10 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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8968 11 10 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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8969 10 12 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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8970 11 15 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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8971 12 13 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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8972 13 14 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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8973 14 15 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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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:
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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:
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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
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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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9102 M END
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deepakjadmin
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9103 > <Name>
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deepakjadmin
parents:
diff changeset
9104 Meropenem
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deepakjadmin
parents:
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9105
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deepakjadmin
parents:
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deepakjadmin
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deepakjadmin
parents:
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9108
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deepakjadmin
parents:
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deepakjadmin
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9110 383.46
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deepakjadmin
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9111
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deepakjadmin
parents:
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deepakjadmin
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deepakjadmin
parents:
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9114
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deepakjadmin
parents:
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deepakjadmin
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deepakjadmin
parents:
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9117
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deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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9119 3
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deepakjadmin
parents:
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9120
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deepakjadmin
parents:
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deepakjadmin
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9122 0
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deepakjadmin
parents:
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9123
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deepakjadmin
parents:
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deepakjadmin
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deepakjadmin
parents:
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9126
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deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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9129
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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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9134 8
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deepakjadmin
parents:
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9135
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deepakjadmin
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deepakjadmin
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deepakjadmin
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9138
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deepakjadmin
parents:
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deepakjadmin
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deepakjadmin
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9141
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deepakjadmin
parents:
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deepakjadmin
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deepakjadmin
parents:
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9144
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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:
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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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9419 M END
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deepakjadmin
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deepakjadmin
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deepakjadmin
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9422
4816e4a8ae95 Uploaded
deepakjadmin
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deepakjadmin
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deepakjadmin
parents:
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9425
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deepakjadmin
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deepakjadmin
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deepakjadmin
parents:
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9428
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deepakjadmin
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deepakjadmin
parents:
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deepakjadmin
parents:
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9431
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deepakjadmin
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4816e4a8ae95 Uploaded
deepakjadmin
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deepakjadmin
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9434
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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
parents:
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9440
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deepakjadmin
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deepakjadmin
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deepakjadmin
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9443
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deepakjadmin
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deepakjadmin
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deepakjadmin
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9446
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deepakjadmin
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deepakjadmin
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deepakjadmin
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9449
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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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9458
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deepakjadmin
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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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9464
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deepakjadmin
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4816e4a8ae95 Uploaded
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deepakjadmin
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9467
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deepakjadmin
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9468 > <MolecularComplexity>
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deepakjadmin
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9469 51
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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
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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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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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deepakjadmin
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4816e4a8ae95 Uploaded
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parents:
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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
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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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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9595
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9596 > <RotatableBonds>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9597 5
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9598
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9599 > <HydrogenBondDonors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9600 9
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9601
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9602 > <HydrogenBondAcceptors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9603 11
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9604
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9605 > <SLogP>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9606 4.75
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9607
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9608 > <SMR>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9609 180.39
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9610
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9611 > <TPSA>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9612 210.44
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9613
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9614 > <Fsp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9615 0.69
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9616
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9617 > <Sp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9618 24
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9619
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9620 > <MolecularComplexity>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9621 44
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9622
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9623 > <PathLengthFingerprints>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9624 FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;HexadecimalString;Ascending;000804000400800002000040001008001981010c202080001008500041100020602110470000080000000888000000001082004003800010000200000000410000008000002030400000000800080400004004009004000001480a0a021022000000009018002000000200984200000000088000000408040000000000041004
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9625
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9626 $$$$
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9627 Dihydrocodeine
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9628 NPC 12051113412D
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9629
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9630 22 26 0 0 1 0 999 V2000
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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9633 -0.8342 1.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9634 -1.5307 0.8682 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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9641 2.1883 -0.5798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9642 1.9653 0.2185 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9643 2.5354 0.8094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9644 1.1666 0.4294 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9645 0.7276 1.1443 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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9647 -0.0887 0.1421 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:
diff changeset
9650 -0.8667 -0.7891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9651 -0.5902 -1.5799 0.0000 N 0 0 2 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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9652 -1.4045 -1.7649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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9653 1 2 1 0 0 0 0
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deepakjadmin
parents:
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9654 2 3 1 0 0 0 0
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deepakjadmin
parents:
diff changeset
9655 3 4 1 0 0 0 0
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deepakjadmin
parents:
diff changeset
9656 4 5 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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9657 5 6 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9658 6 7 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9659 7 8 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9660 8 9 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9661 9 10 1 1 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9662 10 11 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9663 11 12 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9664 12 13 1 1 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9665 12 14 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9666 14 15 1 1 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9667 15 16 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9668 3 16 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9669 16 17 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9670 6 17 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9671 18 17 1 1 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9672 9 18 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9673 14 18 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9674 18 19 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9675 19 20 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9676 20 21 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9677 8 21 1 6 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9678 21 22 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9679 M END
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9680 > <Name>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9681 Dihydrocodeine
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9682
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9683 > <MolecularFormula>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9684 C18H23NO3
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9685
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9686 > <MolecularWeight>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9687 301.38
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9688
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9689 > <ExactMass>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9690 301.1678
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9691
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9692 > <HeavyAtoms>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9693 22
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9694
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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:
diff changeset
9710 > <HydrogenBondAcceptors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9711 4
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9712
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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:
diff changeset
9725 > <Sp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9726 12
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9727
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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:
diff changeset
9732 FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;HexadecimalString;Ascending;220220568408042001d60046a01091001900150a500091103b1c04c0020045221220000100c018000080009050c08041004800055180a038032a404888011a0000081028042013c00230096044048400081682861084000221a000021000454108c090000010280500e1a0d08225050005404204282408900400014424804960
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9733
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9734 $$$$
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9735 Fubrogonium
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9736 NPC 12051113412D
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9737
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:
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4816e4a8ae95 Uploaded
deepakjadmin
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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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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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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
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9757 2.6399 0.4865 0.0000 O 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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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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9761 3 5 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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9762 5 6 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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9763 3 7 1 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
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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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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9778 M END
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9779 > <Name>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9780 Fubrogonium
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9781
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9782 > <MolecularFormula>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9783 C14H23BrNO3+
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9784
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9786 333.24
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9787
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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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:
diff changeset
9797 > <AromaticRings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9798 1
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9799
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9800 > <MolecularVolume>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9801 277.55
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9802
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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;HexadecimalString;Ascending;280000010108040240000040401008003100800c00000000000240800020004002202041000080802108009440004280002000004000200001004040000300040284080160211040100000441040810000000630100400708042000241104000004008011020000100000000828100000400000000040080000800100440d015
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
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9848 -0.5228 1.7700 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
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
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9864 2 3 3 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9865 3 4 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9866 4 5 1 1 0 0 0
4816e4a8ae95 Uploaded
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
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9869 8 7 1 1 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9870 8 9 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9871 9 10 1 6 0 0 0
4816e4a8ae95 Uploaded
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;HexadecimalString;Ascending;00080c000400800000000040021000001980010c00008000100000004402400000a00054000008000000088000002040008008000009800000000000000000000000020000000200000040080040000000000400140400000020000a021000000008000000000080000000900000000000000000000408000000020000000000
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
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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
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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:
diff changeset
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deepakjadmin
parents:
diff changeset
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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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parents:
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parents:
diff changeset
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deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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parents:
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4816e4a8ae95 Uploaded
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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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
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
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deepakjadmin
parents:
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deepakjadmin
parents:
diff changeset
10008 M END
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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10009 > <Name>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10010 Gefarnate
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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10011
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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10012 > <MolecularFormula>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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10013 C27H44O2
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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10014
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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10015 > <MolecularWeight>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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10016 400.64
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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10017
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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10018 > <ExactMass>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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10019 400.3341
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10020
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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10021 > <HeavyAtoms>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10022 29
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10023
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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10024 > <Rings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10025 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10026
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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10027 > <AromaticRings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10028 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10029
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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10030 > <MolecularVolume>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10031 477.40
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10032
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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10033 > <RotatableBonds>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10034 15
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10035
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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10036 > <HydrogenBondDonors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10037 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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10038
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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10039 > <HydrogenBondAcceptors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10040 2
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10041
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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10042 > <SLogP>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10043 8.71
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deepakjadmin
parents:
diff changeset
10044
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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10045 > <SMR>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10046 128.52
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10047
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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10048 > <TPSA>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10049 26.30
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10050
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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10051 > <Fsp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10052 0.59
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10053
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
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parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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10056
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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10057 > <MolecularComplexity>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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10058 29
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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10059
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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10060 > <PathLengthFingerprints>
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deepakjadmin
parents:
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10061 FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;HexadecimalString;Ascending;010004000080020000000040001000001101010c0020000000005000040000200220004500800800000000800000a00000800020010a1000000000000000000000080000002412002000000c0000041000000400508420000010000a021800220000040000400010400000104200000000000000000000000000000000001006
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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10063 $$$$
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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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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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parents:
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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
parents:
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deepakjadmin
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deepakjadmin
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deepakjadmin
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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
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
diff changeset
10117 M END
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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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:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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10128 315.2198
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10129
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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10130 > <HeavyAtoms>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10131 23
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10132
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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10133 > <Rings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10134 4
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10135
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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10136 > <AromaticRings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10137 1
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10138
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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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:
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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:
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10160 > <Fsp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10161 0.70
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10162
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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10163 > <Sp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10164 14
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10165
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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10166 > <MolecularComplexity>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10167 60
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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10168
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10169 > <PathLengthFingerprints>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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10170 FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;HexadecimalString;Ascending;200020560408042000820042201081000100110800001010000000c3000001200220000000c000800000001440c08040004000014000a0200128004088010a0040080008040000800230004000048000000282001005200020a000020000454108c0800000000805008180c08001040000404204200000800400010024800060
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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
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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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4816e4a8ae95 Uploaded
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parents:
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4816e4a8ae95 Uploaded
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deepakjadmin
parents:
diff changeset
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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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10234 M END
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deepakjadmin
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10235 > <Name>
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deepakjadmin
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10236 Estrone sulfate
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deepakjadmin
parents:
diff changeset
10237
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deepakjadmin
parents:
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10238 > <MolecularFormula>
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deepakjadmin
parents:
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10239 C18H22O5S
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deepakjadmin
parents:
diff changeset
10240
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deepakjadmin
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10241 > <MolecularWeight>
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deepakjadmin
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10242 350.43
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deepakjadmin
parents:
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10243
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deepakjadmin
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10244 > <ExactMass>
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deepakjadmin
parents:
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10245 350.1188
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deepakjadmin
parents:
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10246
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deepakjadmin
parents:
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10247 > <HeavyAtoms>
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deepakjadmin
parents:
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10248 24
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deepakjadmin
parents:
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10249
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deepakjadmin
parents:
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10250 > <Rings>
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deepakjadmin
parents:
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10251 4
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deepakjadmin
parents:
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10252
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deepakjadmin
parents:
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10253 > <AromaticRings>
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deepakjadmin
parents:
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10254 1
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deepakjadmin
parents:
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10255
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deepakjadmin
parents:
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10256 > <MolecularVolume>
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deepakjadmin
parents:
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10257 311.52
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deepakjadmin
parents:
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10258
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deepakjadmin
parents:
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10259 > <RotatableBonds>
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deepakjadmin
parents:
diff changeset
10260 2
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deepakjadmin
parents:
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10261
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deepakjadmin
parents:
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10262 > <HydrogenBondDonors>
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deepakjadmin
parents:
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10263 1
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deepakjadmin
parents:
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10264
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deepakjadmin
parents:
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10265 > <HydrogenBondAcceptors>
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deepakjadmin
parents:
diff changeset
10266 5
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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10267
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deepakjadmin
parents:
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10268 > <SLogP>
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deepakjadmin
parents:
diff changeset
10269 4.54
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deepakjadmin
parents:
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10270
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deepakjadmin
parents:
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10271 > <SMR>
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deepakjadmin
parents:
diff changeset
10272 88.15
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deepakjadmin
parents:
diff changeset
10273
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deepakjadmin
parents:
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10274 > <TPSA>
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deepakjadmin
parents:
diff changeset
10275 80.67
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deepakjadmin
parents:
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10276
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deepakjadmin
parents:
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10277 > <Fsp3Carbons>
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deepakjadmin
parents:
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10278 0.61
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deepakjadmin
parents:
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10279
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deepakjadmin
parents:
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10280 > <Sp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10281 11
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deepakjadmin
parents:
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10282
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deepakjadmin
parents:
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10283 > <MolecularComplexity>
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deepakjadmin
parents:
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10284 56
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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10285
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deepakjadmin
parents:
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10286 > <PathLengthFingerprints>
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deepakjadmin
parents:
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10287 FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;HexadecimalString;Ascending;200200408408800060840040200001001180050c0800111001000040000000200220000400800000409008104000805000401005100080008908004088000a0002000008048000000200008000040000000202c0180401042000044a000041018884841000000004000100c08000040000400004000408800000012020800800
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deepakjadmin
parents:
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10288
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10289 $$$$
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deepakjadmin
parents:
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deepakjadmin
parents:
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10291 NPC 12051113412D
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deepakjadmin
parents:
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10292
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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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10358 M END
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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10359 > <Name>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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10360 Ergocalciferol
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deepakjadmin
parents:
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10361
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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10362 > <MolecularFormula>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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10363 C28H44O
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deepakjadmin
parents:
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10364
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deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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10366 396.65
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deepakjadmin
parents:
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10367
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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10369 396.3392
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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10370
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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10371 > <HeavyAtoms>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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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;HexadecimalString;Ascending;0008040004008000000004400010080009000108200080001000100044000000402000420000080000000088000020000080004000080010000000000000400000000000000022000000010800000000000004001004020000000002021002000000088000001000000200900000000000000000000400040000000000000000
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
10429 -0.5780 1.1559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10430 -0.5780 1.9809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10431 -1.2925 2.3934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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
10434 -2.7215 3.2184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10435 -3.4359 1.9809 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
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:
diff changeset
10437 -3.4359 1.1559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10438 -2.7215 0.7434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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
10440 -2.0070 0.3309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10441 -1.2925 0.7434 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
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;HexadecimalString;Ascending;0008040004000000000004400010000009000108000080001000000044000000002000400000080000000080000020000080000000880000000000000000000000000000000002000000010800000000000000001004000000000002021000000000080000000000000000900000000000000000000408000000000000000000
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
10543 4.1769 0.2594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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
10548 1.3190 1.0844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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
10551 -0.5275 2.2955 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10554 2.1905 3.1787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10555 1.9355 3.9633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10556 2.4876 4.5764 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10557 1.1286 4.1348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10558 0.5765 3.5217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10559 0.0494 0.6719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10560 -0.7756 0.6719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10561 0.5344 0.0045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10562 0.2794 -0.7801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10563 -0.5275 -0.9516 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
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10565 -0.7825 -1.7363 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
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deepakjadmin
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10566 -1.5895 -1.9078 0.0000 C 0 0 1 0 0 0 0 0 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
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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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deepakjadmin
parents:
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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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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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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:
diff changeset
10616 3 36 2 0 0 0 0
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deepakjadmin
parents:
diff changeset
10617 M END
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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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
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deepakjadmin
parents:
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10623
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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10624 > <MolecularWeight>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10625 518.94
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deepakjadmin
parents:
diff changeset
10626
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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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:
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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:
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10648 > <HydrogenBondAcceptors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10649 10
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10650
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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10651 > <SLogP>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10652 2.03
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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:
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10668
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10669 > <PathLengthFingerprints>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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10670 FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;HexadecimalString;Ascending;3090005c8208849040122850013089009b80151c01300014121801c831114800026100440009218021408884504882c00c0a019d6208608089ae40608841480400004122043019802602046400cca0102604c20410453080b0e8902a1c3045402cc0880401f2c845000990c2c03105200758140470212091d40a000406804760
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deepakjadmin
parents:
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10671
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10672 $$$$
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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10673 Gadoteric acid
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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10674 NPC 12051113412D
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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10675
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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10676 28 28 0 0 0 0 999 V2000
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deepakjadmin
parents:
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deepakjadmin
parents:
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10678 2.4165 -1.6390 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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10679 2.9586 -2.2609 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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10680 1.6084 -1.8055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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10681 0.9675 -1.2860 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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10682 1.3839 -0.5737 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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10683 1.3883 0.2513 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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10684 0.9796 0.9679 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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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
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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
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deepakjadmin
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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:
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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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4816e4a8ae95 Uploaded
deepakjadmin
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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
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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10717 13 14 1 0 0 0 0
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deepakjadmin
parents:
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10718 14 15 1 0 0 0 0
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deepakjadmin
parents:
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10719 15 16 1 0 0 0 0
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deepakjadmin
parents:
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10720 16 17 1 0 0 0 0
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deepakjadmin
parents:
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10721 17 18 1 0 0 0 0
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deepakjadmin
parents:
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10722 17 19 2 0 0 0 0
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deepakjadmin
parents:
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10723 15 20 1 0 0 0 0
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deepakjadmin
parents:
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10724 20 21 1 0 0 0 0
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deepakjadmin
parents:
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10725 21 22 1 0 0 0 0
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deepakjadmin
parents:
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10726 22 23 1 0 0 0 0
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deepakjadmin
parents:
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10727 23 24 1 0 0 0 0
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deepakjadmin
parents:
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10728 24 25 1 0 0 0 0
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deepakjadmin
parents:
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10729 24 26 2 0 0 0 0
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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:
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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;HexadecimalString;Ascending;0000000000001400002001000010000010000006000000000000008000000000022010000000800000000080000002000000000040000000000001000000000800000000000040000000004000008000200000001005200000001002000000000000000000000000000090000000000000000000000000000000000002001000
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
4816e4a8ae95 Uploaded
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;HexadecimalString;Ascending;0000000484000400000000420000000001000100000000000000008000000000020000000000000000000000008000000000000040002000010000000000000000080000000000000000004000008000000000001000000000200002000000000040000000000001000000800001000000080000200400000400000004000000
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
10935 -3.7628 2.1938 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
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
10937 -2.9378 3.0188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10938 -3.7628 3.0188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10939 -2.9378 2.1938 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10940 -2.2250 1.7784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10941 -1.5089 2.1881 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
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
10946 2.0618 1.7615 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
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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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11005 M END
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deepakjadmin
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11006 > <Name>
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deepakjadmin
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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
parents:
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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
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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:
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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:
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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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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
parents:
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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
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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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11057 > <PathLengthFingerprints>
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deepakjadmin
parents:
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11058 FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;HexadecimalString;Ascending;00000104840a9400202001c2401000a01980010600080000040040c8002000060220101540028030000008840088020040420004480160100108016010420009e048000004204100400000400124801021400600148524908121100a18104100604000202000040500019080a01100000040080420042280260002000600108c
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deepakjadmin
parents:
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11059
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deepakjadmin
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11060 $$$$
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11062 NPC 12051113412D
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11063
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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
parents:
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deepakjadmin
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deepakjadmin
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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
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deepakjadmin
parents:
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11122 > <Name>
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deepakjadmin
parents:
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11123 Loranil
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deepakjadmin
parents:
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11124
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deepakjadmin
parents:
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deepakjadmin
parents:
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11126 C22H28N2O2S
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deepakjadmin
parents:
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11127
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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
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deepakjadmin
parents:
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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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parents:
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11135 27
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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11138 3
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deepakjadmin
parents:
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deepakjadmin
parents:
diff changeset
11140 > <AromaticRings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11141 3
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11142
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11143 > <MolecularVolume>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11144 358.99
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11145
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11146 > <RotatableBonds>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11147 7
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11148
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11149 > <HydrogenBondDonors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11150 2
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11151
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11152 > <HydrogenBondAcceptors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11153 4
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11154
4816e4a8ae95 Uploaded
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;HexadecimalString;Ascending;944010000088140058200104001000001100002004015600800044d00201080202211180000081012090818800401200000000004040000000800070020304010000400004a00080002000400004804000000200100529004800004280004002114008a0000c000400019108c003015100510002000000800200010084400000
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
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11185 1.0310 -0.3790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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:
diff changeset
11187 3.1470 -0.8344 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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:
diff changeset
11189 0.4491 -0.9628 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11190 -0.9612 0.4451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11191 -0.3784 1.0286 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11192 -0.3474 1.8545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11193 0.3705 2.2636 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
11195 -1.8961 1.9782 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:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11199 -1.7567 -0.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11200 -1.9698 -1.3906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
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
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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11202 -0.5893 -1.7606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
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
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11204 0.7931 -1.7127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11205 8 11 1 0 0 0 0
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deepakjadmin
parents:
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11206 5 6 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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11207 11 12 1 6 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11208 6 1 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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11209 12 13 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11210 1 2 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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11211 12 14 1 0 0 0 0
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deepakjadmin
parents:
diff changeset
11212 1 7 1 0 0 0 0
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deepakjadmin
parents:
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11213 14 15 1 0 0 0 0
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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:
diff changeset
11216 4 8 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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11217 17 18 2 0 0 0 0
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deepakjadmin
parents:
diff changeset
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:
diff changeset
11222 4 5 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11223 20 21 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11224 18 10 1 0 0 0 0
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deepakjadmin
parents:
diff changeset
11225 21 22 2 0 0 0 0
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deepakjadmin
parents:
diff changeset
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:
diff changeset
11228 21 23 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11229 10 11 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11230 9 24 1 1 0 0 0
4816e4a8ae95 Uploaded
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;HexadecimalString;Ascending;120020400058000000201804201009051140000c004200102100414002204200026010010000000408000000402100600000000500000000800a10408000280000100004042001401408010040040c400900060c1024000000104002100040040084801000110204002104208205000001400208000408800000000400c01404
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:
diff changeset
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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
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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11338 11 13 2 0 0 0 0
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deepakjadmin
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deepakjadmin
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11340 14 15 1 0 0 0 0
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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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11346 20 21 1 0 0 0 0
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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
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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11355 28 29 1 0 0 0 0
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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:
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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:
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11415 FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;HexadecimalString;Ascending;1100041c80080400000228d0813089001180011c02421000440040c40001100002610044424001040400008400c802800a02801d4004e05081224040904008044210060a044000c1060000400084c08844408208140520901121082a4c10454f20c00000000004050001a000d01100200750880c302232822648020424c90520
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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:
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11420
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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11421 35 37 0 0 0 0 999 V2000
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deepakjadmin
parents:
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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
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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
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deepakjadmin
parents:
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11425 5.3115 -6.9686 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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11426 5.3070 -6.1394 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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11427 4.5919 -5.7323 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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11428 -0.5042 -2.4459 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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11429 0.3208 -2.4459 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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deepakjadmin
parents:
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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
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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
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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
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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
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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
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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
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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
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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
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deepakjadmin
parents:
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11440 3.1649 -1.6167 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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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
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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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11448 4.5964 -4.0859 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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11449 4.5982 -4.9109 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
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deepakjadmin
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11450 5.3099 -3.6719 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
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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
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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11470 23 24 1 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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11473 25 20 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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11474 6 1 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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11475 16 26 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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11476 12 13 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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11477 26 27 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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11478 7 8 1 0 0 0 0
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deepakjadmin
parents:
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deepakjadmin
parents:
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11480 13 14 1 0 0 0 0
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deepakjadmin
parents:
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11481 27 29 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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11482 1 2 2 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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11485 30 31 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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11486 3 4 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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11487 28 32 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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11488 15 16 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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11489 28 33 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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11490 28 6 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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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;HexadecimalString;Ascending;00900414a008040200120840805000001109070800037000801040d000100210222711418400250000140094804a8000200000014d26f10001220240808008004228820e0c2120602202044003448888021186099005a310082011530e01642580c40400100000150041a008939308100140a800200400803400850026811120
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
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deepakjadmin
parents:
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11565 -0.6066 -2.0562 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:
diff changeset
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deepakjadmin
parents:
diff changeset
11569 0.8224 -0.4063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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deepakjadmin
parents:
diff changeset
11570 0.8223 -2.8813 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
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deepakjadmin
parents:
diff changeset
11571 1.5368 -1.6438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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deepakjadmin
parents:
diff changeset
11572 0.1549 -3.3662 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
11575 1.4898 -3.3662 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
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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
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deepakjadmin
parents:
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11584 2 3 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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11585 3 4 1 0 0 0 0
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deepakjadmin
parents:
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11586 4 5 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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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
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deepakjadmin
parents:
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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
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deepakjadmin
parents:
diff changeset
11600 15 18 2 0 0 0 0
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deepakjadmin
parents:
diff changeset
11601 17 19 1 0 0 0 0
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deepakjadmin
parents:
diff changeset
11602 17 22 1 0 0 0 0
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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
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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
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deepakjadmin
parents:
diff changeset
11608 23 25 1 0 0 0 0
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deepakjadmin
parents:
diff changeset
11609 27 16 2 0 0 0 0
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deepakjadmin
parents:
diff changeset
11610 16 28 1 0 0 0 0
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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
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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;HexadecimalString;Ascending;0880802ec00806a000240142021181801990115e108000004008288c100100100630101401018010482000900008030040084007c210e020011261680006008c42400002002040550000004401808004240080081240100085a0181a090001070040000100c00601000080008011008100008c206121038004c00000060000a0
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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:
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11672
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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deepakjadmin
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4816e4a8ae95 Uploaded
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:
diff changeset
11714 1 14 1 0 0 0 0
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deepakjadmin
parents:
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11715 1 15 1 0 0 0 0
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deepakjadmin
parents:
diff changeset
11716 14 16 2 0 0 0 0
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deepakjadmin
parents:
diff changeset
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:
diff changeset
11722 19 22 1 0 0 0 0
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deepakjadmin
parents:
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deepakjadmin
parents:
diff changeset
11724 21 23 1 0 0 0 0
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deepakjadmin
parents:
diff changeset
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:
diff changeset
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
4816e4a8ae95 Uploaded
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;HexadecimalString;Ascending;2002000400180420024008400010800011c1010c40400804000a41c00000000402211001000200000000008000002000010800017180200003020040800008004000012304281040000800400004800000040602100520000009000a0000400440c00810180008050021800a8201010000400004200040800400010004c0100c
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:
diff changeset
11790 -1.1666 3.1552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11791 -1.3261 2.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
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
4816e4a8ae95 Uploaded
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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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:
diff changeset
11798 0.1634 -0.1473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
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
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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
parents:
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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
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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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
4816e4a8ae95 Uploaded
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
4816e4a8ae95 Uploaded
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
4816e4a8ae95 Uploaded
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
4816e4a8ae95 Uploaded
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
4816e4a8ae95 Uploaded
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
4816e4a8ae95 Uploaded
deepakjadmin
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
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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11811 1.4325 0.3508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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11812 0.9678 -0.3308 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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11814 2 3 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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11815 3 4 1 0 0 0 0
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deepakjadmin
parents:
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11816 4 5 1 0 0 0 0
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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
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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11821 6 9 2 0 0 0 0
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deepakjadmin
parents:
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11822 9 10 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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11823 10 11 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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11824 11 12 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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11825 12 13 1 0 0 0 0
4816e4a8ae95 Uploaded
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
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11828 10 15 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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11829 15 16 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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11830 16 17 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11831 17 18 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11832 18 19 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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11833 19 20 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11834 20 21 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11835 21 22 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11836 22 23 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11837 9 23 1 0 0 0 0
4816e4a8ae95 Uploaded
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:
diff changeset
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:
diff changeset
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:
diff changeset
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;HexadecimalString;Ascending;0000040584182440800008402088000001c0011800001000000000c0000002001e00608004011990000800000000011080c00005400120000140004088800804020c02100420000006080040000481000000024050008000010200020200510500c240100000040540018858a009800000400000201000800020000024800004
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:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11900 4.7637 -2.1450 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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parents:
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parents:
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4816e4a8ae95 Uploaded
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
4816e4a8ae95 Uploaded
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
parents:
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deepakjadmin
parents:
diff changeset
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deepakjadmin
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deepakjadmin
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11977 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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11991 37
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deepakjadmin
parents:
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11992
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deepakjadmin
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deepakjadmin
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11994 5
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deepakjadmin
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deepakjadmin
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deepakjadmin
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11997 2
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deepakjadmin
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11998
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deepakjadmin
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deepakjadmin
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12001
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deepakjadmin
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12003 3
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deepakjadmin
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12004
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deepakjadmin
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12013
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deepakjadmin
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12016
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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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12085 M END
4816e4a8ae95 Uploaded
deepakjadmin
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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12087 Norfloxacin
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deepakjadmin
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4816e4a8ae95 Uploaded
deepakjadmin
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4816e4a8ae95 Uploaded
deepakjadmin
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12090 C16H18FN3O3
4816e4a8ae95 Uploaded
deepakjadmin
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4816e4a8ae95 Uploaded
deepakjadmin
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4816e4a8ae95 Uploaded
deepakjadmin
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deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
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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
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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;HexadecimalString;Ascending;94000049138a343042200150017440001800041400314000800a01c000410c0802200800080881802014818004460e800900209440000408400040400030008c400040110c2008802000004088c4800004000200580c3000500080a206006804000009200992004000019008c00200370a550006002420a0400863000c41d018
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:
diff changeset
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
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12158 0.9258 0.8115 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
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:
diff changeset
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:
diff changeset
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;HexadecimalString;Ascending;000804000400800000000040001000001980010c00008000100000004402400000200044000008000000888000002040008000000088000004000000000000000000020000000200000040080040001000000000140400000000000a021000220808000000002000000000980000000000000000000408000000000000000000
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:
diff changeset
12253 29 32 0 0 0 0 999 V2000
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12254 0.9191 0.8021 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12255 0.9191 -0.0229 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12256 1.7041 1.0533 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12257 0.2055 1.2160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12258 1.0105 1.6299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12259 0.2055 -0.4367 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12260 1.7041 -0.2740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12261 2.1923 0.3883 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12262 1.9639 1.8411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12263 -0.5024 0.8021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12264 -0.5024 -0.0229 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12265 0.2055 -1.2645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12266 3.0201 0.3883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12267 1.4045 2.4606 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
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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12272 -1.9382 -0.0229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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12273 -1.2160 0.3883 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:
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
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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:
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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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parents:
diff changeset
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4816e4a8ae95 Uploaded
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parents:
diff changeset
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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;HexadecimalString;Ascending;00080c000440800000000040120008101180210c00008000200000006400000000200054000008000080080000082000008000000009800080000000100000000000000000400200104000080000000000000000100000000020000a021000000000000000000080010000900000200080000000000400000000000020000000
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12369
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12370 $$$$