Mercurial > repos > deepakjadmin > mayatool3_test3

annotate mayachemtools/data/Sample2.sdf @ 5:9a001a14a022 draft

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author deepakjadmin
date Thu, 15 Dec 2016 14:04:29 -0500
parents 73ae111cf86f
children
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deepakjadmin
parents:
diff changeset
208 3.54
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deepakjadmin
parents:
diff changeset
209
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
210 > <SMR>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
211 88.90
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
212
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
213 > <TPSA>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
214 57.61
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deepakjadmin
parents:
diff changeset
215
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
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diff changeset
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deepakjadmin
parents:
diff changeset
218
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
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deepakjadmin
parents:
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221
73ae111cf86f Uploaded
deepakjadmin
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diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
223 50
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deepakjadmin
parents:
diff changeset
224
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
225 $$$$
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deepakjadmin
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diff changeset
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deepakjadmin
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228
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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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
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
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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306 M END
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deepakjadmin
parents:
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307 > <Name>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
308 Flurandrenolide
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
309
73ae111cf86f Uploaded
deepakjadmin
parents:
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310 > <MolecularFormula>
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deepakjadmin
parents:
diff changeset
311 C24H33FO6
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deepakjadmin
parents:
diff changeset
312
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
313 > <MolecularWeight>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
314 436.51
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deepakjadmin
parents:
diff changeset
315
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
316 > <ExactMass>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
317 436.2261
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deepakjadmin
parents:
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318
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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321
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deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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323 5
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deepakjadmin
parents:
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324
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deepakjadmin
parents:
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deepakjadmin
parents:
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326 0
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deepakjadmin
parents:
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327
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deepakjadmin
parents:
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deepakjadmin
parents:
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329 412.85
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deepakjadmin
parents:
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330
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deepakjadmin
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deepakjadmin
parents:
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deepakjadmin
parents:
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333
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deepakjadmin
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deepakjadmin
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deepakjadmin
parents:
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339
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deepakjadmin
parents:
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parents:
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deepakjadmin
parents:
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342
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deepakjadmin
parents:
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parents:
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deepakjadmin
parents:
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345
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deepakjadmin
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parents:
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deepakjadmin
parents:
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348
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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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357
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deepakjadmin
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1037 14 16 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1038 10 16 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1039 16 17 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1040 4 18 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1041 18 19 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1042 2 19 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1043 19 20 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1044 20 21 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1045 21 22 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1046 22 23 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1047 18 23 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1048 M END
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1049 > <Name>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1050 Granisetron
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1051
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1052 > <MolecularFormula>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1053 C18H24N4O
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1054
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1055 > <MolecularWeight>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1056 312.41
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1057
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1058 > <ExactMass>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1059 312.1950
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1060
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1061 > <HeavyAtoms>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1062 23
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1063
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1064 > <Rings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1065 4
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1066
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1067 > <AromaticRings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1068 2
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1069
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1070 > <MolecularVolume>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1071 288.31
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1072
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1073 > <RotatableBonds>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1074 2
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1075
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1076 > <HydrogenBondDonors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1077 1
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1078
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1079 > <HydrogenBondAcceptors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1080 5
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1081
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1082 > <SLogP>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1083 3.18
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1084
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1085 > <SMR>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1086 91.93
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1087
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1088 > <TPSA>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1089 50.16
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1090
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1091 > <Fsp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1092 0.56
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1093
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1094 > <Sp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1095 10
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1096
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1097 > <MolecularComplexity>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1098 67
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1099
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1100 $$$$
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1101 Pirazmonam
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1102 NPC 12051113412D
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1103
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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1106 13.3294 -15.1863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1107 14.0462 -15.5947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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1108 14.5616 -14.4626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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1109 13.3294 -13.7458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1111 12.6126 -14.7710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1121 7.8332 -14.2468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1122 7.3161 -16.1801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1123 7.3161 -17.0039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1124 6.6062 -15.7646 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1125 5.8965 -16.1801 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1126 6.3050 -16.8969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1127 5.4812 -15.4633 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1128 4.4259 -16.2573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1129 3.8786 -16.8695 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1131 5.0927 -17.4147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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1153 1 4 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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1154 1 5 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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1155 2 6 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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1156 9 10 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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1157 10 11 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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1160 15 16 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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1161 13 16 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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1162 14 17 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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1163 18 19 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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1164 21 22 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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1165 21 23 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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1166 24 25 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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1167 25 26 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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1168 26 27 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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1169 27 28 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1170 24 28 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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1171 24 29 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1172 31 32 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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1173 33 34 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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1174 34 35 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1175 35 36 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1176 36 37 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1177 37 38 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1178 33 38 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1179 35 39 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1180 36 40 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1181 31 33 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1182 30 31 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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1183 25 30 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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1184 21 28 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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1185 20 21 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1186 18 20 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1187 13 18 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1188 12 15 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1189 10 12 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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1190 41 42 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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1191 42 43 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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1192 43 44 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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1193 44 45 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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1194 41 45 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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1195 42 46 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1196 9 44 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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1197 8 9 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1198 7 8 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1199 2 7 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1200 M END
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1201 > <Name>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1202 Pirazmonam
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1203
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1204 > <MolecularFormula>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1205 C22H24N10O12S2
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1206
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1207 > <MolecularWeight>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1208 684.62
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1209
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1210 > <ExactMass>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1211 684.1017
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1212
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1213 > <HeavyAtoms>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1214 46
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1215
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1216 > <Rings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1217 4
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1218
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1219 > <AromaticRings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1220 2
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1221
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1222 > <MolecularVolume>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1223 538.74
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1224
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1225 > <RotatableBonds>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1226 10
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1227
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1228 > <HydrogenBondDonors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1229 7
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1230
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1231 > <HydrogenBondAcceptors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1232 22
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1233
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1234 > <SLogP>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1235 0.32
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1236
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1237 > <SMR>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1238 154.54
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1239
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1240 > <TPSA>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1241 316.19
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1242
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1243 > <Fsp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1244 0.32
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1245
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1246 > <Sp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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deepakjadmin
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diff changeset
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73ae111cf86f 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
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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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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1337 33 34 2 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
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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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1349 M END
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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1351 Prednimustine
73ae111cf86f Uploaded
deepakjadmin
parents:
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1352
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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1355
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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1358
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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1361
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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1364
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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1366 5
73ae111cf86f Uploaded
deepakjadmin
parents:
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1367
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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1369 1
73ae111cf86f Uploaded
deepakjadmin
parents:
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1370
73ae111cf86f Uploaded
deepakjadmin
parents:
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1371 > <MolecularVolume>
73ae111cf86f Uploaded
deepakjadmin
parents:
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1372 614.40
73ae111cf86f Uploaded
deepakjadmin
parents:
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1373
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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1375 13
73ae111cf86f Uploaded
deepakjadmin
parents:
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1376
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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1378 2
73ae111cf86f Uploaded
deepakjadmin
parents:
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1379
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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1381 7
73ae111cf86f Uploaded
deepakjadmin
parents:
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1382
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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1385
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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1388
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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1391
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
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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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1397
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deepakjadmin
parents:
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deepakjadmin
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deepakjadmin
parents:
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1400
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deepakjadmin
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deepakjadmin
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parents:
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1442 17 18 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1443 18 19 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1444 13 19 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1445 10 19 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1446 9 8 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1447 1 2 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1448 3 2 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1449 3 4 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1450 4 5 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1451 20 21 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1452 21 22 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1453 22 23 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1454 23 24 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1455 20 24 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1456 23 15 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1457 M END
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1458 > <Name>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1459 Tecadenoson
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1460
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1461 > <MolecularFormula>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1462 C14H19N5O5
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1463
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1464 > <MolecularWeight>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1465 337.33
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1466
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1467 > <ExactMass>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1468 337.1386
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1469
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1470 > <HeavyAtoms>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1471 24
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1472
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1473 > <Rings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1474 4
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1475
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1476 > <AromaticRings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1477 2
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1478
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1479 > <MolecularVolume>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1480 267.91
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1481
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1482 > <RotatableBonds>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1483 4
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1484
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1485 > <HydrogenBondDonors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1486 4
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1487
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1488 > <HydrogenBondAcceptors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1489 10
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1490
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1491 > <SLogP>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1492 0.64
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1493
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1494 > <SMR>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1495 84.70
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1496
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1497 > <TPSA>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1498 138.92
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1499
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1500 > <Fsp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1501 0.64
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1502
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1503 > <Sp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1504 9
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1505
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1506 > <MolecularComplexity>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1507 72
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1508
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1509 $$$$
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1510 Prednisolone acetate
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1511 NPC 12051113412D
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1512
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1513 32 35 0 0 0 0 999 V2000
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1514 0.5771 0.1426 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1515 0.5771 -0.6859 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1516 1.3648 0.4107 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1517 -0.1289 0.5636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1518 0.5704 0.8894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1519 -0.1289 -1.0966 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1520 1.3648 -0.9438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1521 1.8503 -0.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1522 1.3648 1.2019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1523 2.0846 0.8080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1524 -0.8217 0.1426 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1525 -0.8217 -0.6859 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1526 -0.1289 -1.9216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1527 1.9692 1.6365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1528 0.7605 1.6365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1529 -1.5414 0.5636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1530 -1.5414 -1.0966 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1531 -0.8217 -2.3426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1532 1.9555 2.4819 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1533 -1.5414 -1.9216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1534 -2.2509 -0.6859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1535 -1.5414 -0.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1536 2.6617 2.8790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1537 -2.2509 -2.3426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1538 -2.9673 -1.0966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1539 3.3645 2.5463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1540 2.6923 3.7142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1541 -2.9673 -1.9216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1542 -3.6973 -2.3426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1543 0.5704 -1.4972 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1544 -0.1358 -0.2818 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1545 -0.8284 -1.4972 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1546 1 2 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1547 1 3 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1548 1 4 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1549 1 5 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1550 2 6 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1551 2 7 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1552 3 8 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1553 3 9 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1554 3 10 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1555 4 11 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1556 6 12 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1557 6 13 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1558 9 14 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1559 9 15 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1560 11 16 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1561 12 17 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1562 13 18 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1563 14 19 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1564 17 20 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1565 17 21 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1566 17 22 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1567 19 23 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1568 20 24 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1569 21 25 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1570 23 26 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1571 23 27 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1572 24 28 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1573 28 29 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1574 7 8 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1575 11 12 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1576 18 20 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1577 25 28 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1578 2 30 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1579 6 31 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1580 12 32 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1581 M END
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1582 > <Name>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1583 Prednisolone acetate
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1584
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1585 > <MolecularFormula>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1586 C23H30O6
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1587
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1588 > <MolecularWeight>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1589 402.48
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1590
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1591 > <ExactMass>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1592 402.2042
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1593
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1594 > <HeavyAtoms>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1595 29
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1596
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1597 > <Rings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1598 4
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1599
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1600 > <AromaticRings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1601 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1602
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1603 > <MolecularVolume>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1604 396.56
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1605
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1606 > <RotatableBonds>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1607 4
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1608
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1609 > <HydrogenBondDonors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1610 2
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1611
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1612 > <HydrogenBondAcceptors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1613 6
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1614
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1615 > <SLogP>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1616 2.99
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1617
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1618 > <SMR>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1619 106.11
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1620
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1621 > <TPSA>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1622 100.90
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1623
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1624 > <Fsp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1625 0.70
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1626
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1627 > <Sp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1628 16
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1629
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1630 > <MolecularComplexity>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1631 47
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1632
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1633 $$$$
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1634 Fosfestrol
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1635 NPC 12051113412D
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1636
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1637 28 29 0 0 0 0 999 V2000
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1638 -0.2055 -0.6118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1639 0.2070 0.1026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1640 -1.0305 -0.6118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1641 0.2070 -1.3263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1642 1.0320 0.1026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1643 -0.2055 0.8171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1644 -1.4430 -1.3263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1645 -1.4430 0.1026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1646 -0.2055 -2.0408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1647 1.4445 0.8171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1648 1.4445 -0.6118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1649 0.2070 1.5316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1650 -2.2680 -1.3263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1651 -2.2680 0.1026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1850 31 42 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1851 28 33 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1852 14 25 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1853 8 47 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1854 9 48 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1855 M END
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1856 > <Name>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1857 Tirilazad
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1858
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1859 > <MolecularFormula>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1860 C38H52N6O2
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1861
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1862 > <MolecularWeight>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1863 624.86
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1864
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1865 > <ExactMass>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1866 624.4152
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1867
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1868 > <HeavyAtoms>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1869 46
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1870
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1871 > <Rings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1872 8
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1873
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1874 > <AromaticRings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1875 1
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1876
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1877 > <MolecularVolume>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1878 618.64
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1879
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1880 > <RotatableBonds>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1881 6
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1882
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1883 > <HydrogenBondDonors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1884 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1885
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1886 > <HydrogenBondAcceptors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1887 8
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1888
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1889 > <SLogP>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1890 8.02
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1891
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1892 > <SMR>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1893 187.62
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1894
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1895 > <TPSA>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1896 72.88
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1897
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1898 > <Fsp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1899 0.68
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1900
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1901 > <Sp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1902 26
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1903
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1904 > <MolecularComplexity>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1905 68
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1906
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1907 $$$$
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1908 Hydrocortisone succinate
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1909 NPC 12051113412D
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1910
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1911 36 39 0 0 0 0 999 V2000
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1912 2.9574 -1.3327 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1913 2.9574 -2.1557 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1914 3.7639 -1.0694 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1915 2.2444 -0.9195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1916 2.9442 -0.5196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1917 2.2444 -2.5789 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1918 3.7639 -2.4224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1919 4.2471 -1.7392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1920 3.7639 -0.1463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1921 4.4771 -0.6461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1922 1.5412 -1.3327 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1923 1.5412 -2.1557 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1924 2.2444 -3.3987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1925 4.3304 0.3369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1926 3.1375 0.2736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1927 0.8147 -0.9195 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1928 0.8147 -2.5789 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1929 1.5412 -3.8220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1930 4.3304 1.1300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1931 0.8147 -3.3987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1932 0.0950 -2.1557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1933 0.8147 -1.7392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1934 5.0703 1.5898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1935 0.0950 -3.8220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1936 -0.6315 -2.5789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1937 5.8100 1.2166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1938 5.0703 2.2230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1939 -0.6315 -3.3987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1940 6.4665 1.5948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1941 -1.3412 -3.8220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1942 7.1263 1.1533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1943 7.8149 1.5962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1944 7.1263 0.4068 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1945 1.5341 -2.9516 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1946 2.2388 -1.7798 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1947 2.9516 -2.9516 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1948 1 4 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1949 1 5 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1950 2 6 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1951 2 7 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1952 3 8 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1953 3 9 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1954 3 10 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1955 4 11 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1956 6 12 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1957 6 13 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1958 9 14 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1959 9 15 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1960 11 16 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1961 12 17 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1962 13 18 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1963 14 19 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1964 17 20 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1965 17 21 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1966 17 22 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1967 19 23 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1968 20 24 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1969 21 25 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1970 23 26 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1971 23 27 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1972 24 28 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1973 26 29 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1974 28 30 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1975 29 31 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1976 31 32 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1977 31 33 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1978 7 8 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1979 11 12 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1980 18 20 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1981 25 28 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1982 12 34 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1983 1 2 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1984 6 35 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1985 1 3 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1986 2 36 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1987 M END
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1988 > <Name>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1989 Hydrocortisone succinate
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1990
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1991 > <MolecularFormula>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1992 C25H34O8
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1993
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1994 > <MolecularWeight>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1995 462.53
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1996
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1997 > <ExactMass>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1998 462.2254
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1999
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2000 > <HeavyAtoms>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2001 33
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2002
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2003 > <Rings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2004 4
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2005
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2006 > <AromaticRings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2007 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2008
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2009 > <MolecularVolume>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2010 448.74
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2011
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2012 > <RotatableBonds>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2013 7
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2014
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2015 > <HydrogenBondDonors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2016 3
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2017
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2018 > <HydrogenBondAcceptors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2019 8
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2020
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2021 > <SLogP>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2022 3.05
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2023
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2024 > <SMR>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2025 117.40
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2026
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2027 > <TPSA>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2028 138.20
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2029
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2030 > <Fsp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2031 0.76
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2032
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2033 > <Sp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2034 19
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2035
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2036 > <MolecularComplexity>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2037 47
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2038
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2039 $$$$
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2040 Sizofiran
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2041 NPC 12051113412D
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2042
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2043 45 48 0 0 1 0 999 V2000
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2044 -2.6832 -2.9608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2045 -3.3977 -2.5483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2046 -3.3977 -1.7233 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2047 -2.6832 -1.3108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2048 -2.6832 -0.4858 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2049 -1.9688 -0.0733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2050 -1.2543 -0.4858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2051 -0.5398 -0.0733 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2052 0.1746 -0.4858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2053 0.8891 -0.0733 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2054 1.6036 -0.4858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2055 1.6036 -1.3108 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2056 0.8891 -1.7233 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2057 0.1746 -1.3108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2058 0.8891 -2.5483 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
diff changeset
2255 26 27 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2256 27 28 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2257 28 29 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2258 29 30 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2259 30 31 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2260 31 32 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2261 32 33 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2262 28 33 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2263 24 34 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2264 34 35 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2265 34 36 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2266 M END
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2267 > <Name>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2268 Gadobenic
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2269
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2270 > <MolecularFormula>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2271 C22H31N3O11
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2272
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2273 > <MolecularWeight>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2274 513.50
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2275
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2276 > <ExactMass>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2277 513.1959
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2278
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2279 > <HeavyAtoms>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2280 36
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2281
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2282 > <Rings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2283 1
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2284
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2285 > <AromaticRings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2286 1
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2287
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2288 > <MolecularVolume>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2289 474.47
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2290
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2291 > <RotatableBonds>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2292 20
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2293
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2294 > <HydrogenBondDonors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2295 5
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2296
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2297 > <HydrogenBondAcceptors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2298 14
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2299
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2300 > <SLogP>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2301 1.75
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2302
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2303 > <SMR>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2304 127.44
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2305
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2306 > <TPSA>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2307 205.45
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2308
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2309 > <Fsp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2310 0.50
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2311
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2312 > <Sp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2313 11
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2314
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2315 > <MolecularComplexity>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2316 45
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2317
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2318 $$$$
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2319 Flunarizine
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2320 NPC 12051113412D
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2321
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2322 30 33 0 0 0 0 999 V2000
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2323 1.4068 -0.2586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2324 0.6896 0.1517 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2325 1.4068 -1.0827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2326 2.1205 0.1517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2327 -0.0241 -0.2586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2328 0.6896 0.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2329 0.6896 -1.4930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2330 2.1205 -1.4896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2331 2.8308 -0.2586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2332 2.1170 0.9758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2333 -0.7344 0.1517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2334 -0.0276 1.3930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2335 0.6896 -2.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2336 2.1239 -2.3136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2337 3.5445 0.1517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2338 2.8274 1.3896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2339 -0.7378 0.9792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2340 1.4068 -2.7308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2341 3.5445 0.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2342 -1.4516 1.3896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2343 1.4068 -3.5549 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2344 4.2582 1.3930 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2345 -2.1653 0.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2346 -2.8826 1.3827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2347 -3.5928 0.9689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2348 -3.5928 0.1379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2349 -4.3099 1.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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2350 -4.3065 -0.2759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2351 -5.0203 0.9654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2352 -5.0237 0.1379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2353 1 2 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2354 1 3 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2355 1 4 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2356 2 5 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2357 2 6 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2358 3 7 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2359 3 8 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2360 4 9 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2361 4 10 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2362 5 11 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2363 6 12 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2364 7 13 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2365 8 14 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2366 9 15 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2367 10 16 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2368 11 17 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2369 13 18 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2370 15 19 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2371 17 20 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2372 18 21 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2373 19 22 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2374 20 23 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2375 23 24 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2376 24 25 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2377 25 26 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2378 25 27 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2379 26 28 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2380 27 29 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2381 28 30 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2382 12 17 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2383 14 18 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2384 16 19 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2385 29 30 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2386 M END
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2387 > <Name>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2388 Flunarizine
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2389
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2390 > <MolecularFormula>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2391 C26H26F2N2
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2392
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2393 > <MolecularWeight>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2394 404.49
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2395
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2396 > <ExactMass>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2397 404.2064
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2398
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2399 > <HeavyAtoms>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2400 30
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2401
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2402 > <Rings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2403 4
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2404
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2405 > <AromaticRings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2406 3
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2407
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2408 > <MolecularVolume>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2409 383.96
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2410
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2411 > <RotatableBonds>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2412 6
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2413
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2414 > <HydrogenBondDonors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2415 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2416
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2417 > <HydrogenBondAcceptors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2418 2
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2419
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2420 > <SLogP>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2421 6.81
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2422
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2423 > <SMR>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2424 120.58
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2425
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2426 > <TPSA>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2427 6.48
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2428
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2429 > <Fsp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2430 0.23
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2431
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2432 > <Sp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2433 6
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2434
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2435 > <MolecularComplexity>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2436 38
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2437
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2438 $$$$
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2439 Estramustine phosphate
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2440 NPC 12051113412D
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2441
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2442 33 36 0 0 1 0 999 V2000
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2443 2.4710 10.1819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2444 2.8066 9.4283 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2445 1.9816 9.4283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2446 1.5691 8.7138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2447 1.9816 7.9993 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2448 2.8066 7.9993 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2449 3.2191 7.2849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2450 2.8066 6.5704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2451 1.9816 6.5704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2452 1.5691 5.8559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2453 0.7441 5.8559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2454 0.3316 5.1414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2455 -0.4934 5.1414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2457 -0.9059 4.4270 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2458 -1.7309 4.4270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2459 -2.1434 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2461 -0.4934 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2462 0.3316 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
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diff changeset
2660 38 39 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2661 39 40 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2662 40 41 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2663 41 42 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2664 41 43 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2665 43 44 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2666 38 44 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2667 44 45 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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2668 24 46 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2669 46 47 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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2670 21 47 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2671 8 48 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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2672 5 48 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2673 48 49 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2674 27 50 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2675 M END
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2676 > <Name>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2677 Saperconazole
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2678
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2679 > <MolecularFormula>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2680 C35H38F2N8O4
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2681
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2682 > <MolecularWeight>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2683 672.72
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2684
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2685 > <ExactMass>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2686 672.2984
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2687
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2688 > <HeavyAtoms>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2689 49
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2690
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2691 > <Rings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2692 7
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2693
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2694 > <AromaticRings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2695 5
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2696
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2697 > <MolecularVolume>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2698 574.02
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2699
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2700 > <RotatableBonds>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2701 11
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2702
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2703 > <HydrogenBondDonors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2704 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2705
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2706 > <HydrogenBondAcceptors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2707 12
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2708
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2709 > <SLogP>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2710 7.44
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2711
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2712 > <SMR>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2713 181.63
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2714
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2715 > <TPSA>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2716 108.84
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2717
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2718 > <Fsp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2719 0.37
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2720
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2721 > <Sp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2722 13
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2723
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2724 > <MolecularComplexity>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2725 84
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2726
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2727 $$$$
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2728 Methyltestosterone
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2729 NPC 12051113412D
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2730
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2731 25 28 0 0 0 0 999 V2000
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2732 0.3996 -0.3536 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2733 -0.3182 0.0176 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2734 1.1175 0.0176 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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2735 0.3996 -1.2129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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2736 -1.0714 -0.3926 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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2737 -0.3182 0.8309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2738 1.1175 0.8309 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2739 2.0792 -0.2263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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2742 -1.7609 0.0176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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2743 -1.1739 0.4597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2744 0.3996 1.2376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2745 1.9518 1.0856 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2746 1.0042 1.6124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2747 2.5460 0.5092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2748 -1.7609 -1.6195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2749 -2.4788 -0.3926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2750 2.9137 1.2376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2751 2.0050 2.0050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2752 -2.4788 -1.2129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2753 -3.2107 -1.6301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2754 0.3996 0.4597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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2755 -0.3182 -0.7886 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2756 1.6478 -0.8132 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2757 1 2 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2758 1 3 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2759 1 4 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2760 2 5 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2761 2 6 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2762 3 7 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2763 3 8 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2764 4 9 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2765 5 10 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2766 5 11 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2767 5 12 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2768 6 13 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2769 7 14 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2770 7 15 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2771 8 16 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2772 10 17 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2773 11 18 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2774 14 19 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2775 14 20 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2776 17 21 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2777 21 22 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2778 7 13 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2779 9 10 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2780 14 16 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2781 18 21 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2782 1 23 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2783 2 24 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2784 3 25 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2785 M END
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2786 > <Name>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2787 Methyltestosterone
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2788
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2789 > <MolecularFormula>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2790 C20H30O2
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2791
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2792 > <MolecularWeight>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2793 302.45
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2794
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2795 > <ExactMass>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2796 302.2246
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2797
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2798 > <HeavyAtoms>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2799 22
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2800
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2801 > <Rings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2802 4
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2803
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2804 > <AromaticRings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2805 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2806
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2807 > <MolecularVolume>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2808 317.42
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2809
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2810 > <RotatableBonds>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2811 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2812
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2813 > <HydrogenBondDonors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2814 1
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2815
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2816 > <HydrogenBondAcceptors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2817 2
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2818
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2819 > <SLogP>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2820 4.56
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2821
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2822 > <SMR>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2823 87.85
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2824
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2825 > <TPSA>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2826 37.30
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2827
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2828 > <Fsp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2829 0.85
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2830
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2831 > <Sp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2832 17
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2833
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2834 > <MolecularComplexity>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2835 41
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2836
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2837 $$$$
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2838 Epoprostenol
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2839 NPC 12051113412D
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2840
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2841 27 28 0 0 0 0 999 V2000
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2842 0.7417 -0.5771 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2843 0.7417 -1.4021 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2844 1.5263 -0.3221 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2845 -0.0430 -0.3221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2846 -0.0430 -1.6570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2847 1.5263 -1.6570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2848 2.0112 -0.9896 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2849 1.7812 0.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2850 -0.5279 -0.9896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2851 2.8362 -0.9896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2852 1.2292 1.0756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2853 -1.3529 -0.9896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2854 1.4841 1.8602 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2856 0.9321 2.4733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2857 2.2911 2.0317 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2858 -2.5904 -1.7040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2859 1.1870 3.2579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2860 -3.0029 -2.4185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2861 0.6350 3.8710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2862 -3.8279 -2.4185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2863 0.8899 4.6557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2865 -4.2404 -3.1330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2866 0.3379 5.2687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2867 0.7417 -2.2271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f 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
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
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
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
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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2897 M END
73ae111cf86f Uploaded
deepakjadmin
parents:
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2898 > <Name>
73ae111cf86f Uploaded
deepakjadmin
parents:
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2899 Epoprostenol
73ae111cf86f Uploaded
deepakjadmin
parents:
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2900
73ae111cf86f Uploaded
deepakjadmin
parents:
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2901 > <MolecularFormula>
73ae111cf86f Uploaded
deepakjadmin
parents:
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2902 C20H32O5
73ae111cf86f Uploaded
deepakjadmin
parents:
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2903
73ae111cf86f Uploaded
deepakjadmin
parents:
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2904 > <MolecularWeight>
73ae111cf86f Uploaded
deepakjadmin
parents:
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2905 352.47
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deepakjadmin
parents:
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2906
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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2908 352.2250
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deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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2911 25
73ae111cf86f Uploaded
deepakjadmin
parents:
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2912
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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2914 2
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2915
73ae111cf86f Uploaded
deepakjadmin
parents:
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2916 > <AromaticRings>
73ae111cf86f Uploaded
deepakjadmin
parents:
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2917 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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2918
73ae111cf86f Uploaded
deepakjadmin
parents:
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2919 > <MolecularVolume>
73ae111cf86f Uploaded
deepakjadmin
parents:
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2920 365.87
73ae111cf86f Uploaded
deepakjadmin
parents:
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2921
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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2923 10
73ae111cf86f Uploaded
deepakjadmin
parents:
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2924
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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2926 3
73ae111cf86f Uploaded
deepakjadmin
parents:
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2927
73ae111cf86f Uploaded
deepakjadmin
parents:
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2928 > <HydrogenBondAcceptors>
73ae111cf86f Uploaded
deepakjadmin
parents:
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2929 5
73ae111cf86f Uploaded
deepakjadmin
parents:
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2930
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2932 4.27
73ae111cf86f Uploaded
deepakjadmin
parents:
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2933
73ae111cf86f Uploaded
deepakjadmin
parents:
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2934 > <SMR>
73ae111cf86f Uploaded
deepakjadmin
parents:
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2935 97.49
73ae111cf86f Uploaded
deepakjadmin
parents:
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2936
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2938 89.06
73ae111cf86f Uploaded
deepakjadmin
parents:
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2939
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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2942
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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2944 15
73ae111cf86f Uploaded
deepakjadmin
parents:
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2945
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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2947 44
73ae111cf86f Uploaded
deepakjadmin
parents:
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2948
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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2952
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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
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deepakjadmin
parents:
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deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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2977 8 10 2 0 0 0 0
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deepakjadmin
parents:
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2978 1 2 2 0 0 0 0
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deepakjadmin
parents:
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2979 11 9 1 6 0 0 0
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deepakjadmin
parents:
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2980 11 12 1 0 0 0 0
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deepakjadmin
parents:
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2981 2 3 1 0 0 0 0
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deepakjadmin
parents:
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2982 12 13 1 0 0 0 0
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deepakjadmin
parents:
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deepakjadmin
parents:
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2984 3 4 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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2985 13 15 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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2986 14 16 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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2987 15 17 1 0 0 0 0
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deepakjadmin
parents:
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2988 16 17 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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2989 13 18 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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2990 16 18 1 1 0 0 0
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deepakjadmin
parents:
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2991 18 19 1 0 0 0 0
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deepakjadmin
parents:
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2992 4 6 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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2993 7 8 1 0 0 0 0
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deepakjadmin
parents:
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2994 5 1 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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2995 6 7 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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2996 5 6 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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2997 20 5 1 0 0 0 0
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deepakjadmin
parents:
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2998 7 21 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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2999 20 21 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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3000 21 22 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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3001 M END
73ae111cf86f Uploaded
deepakjadmin
parents:
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3002 > <Name>
73ae111cf86f Uploaded
deepakjadmin
parents:
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3003 Itasetron
73ae111cf86f Uploaded
deepakjadmin
parents:
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3004
73ae111cf86f Uploaded
deepakjadmin
parents:
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3005 > <MolecularFormula>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3006 C16H20N4O2
73ae111cf86f Uploaded
deepakjadmin
parents:
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3007
73ae111cf86f Uploaded
deepakjadmin
parents:
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3008 > <MolecularWeight>
73ae111cf86f Uploaded
deepakjadmin
parents:
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3009 300.36
73ae111cf86f Uploaded
deepakjadmin
parents:
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3010
73ae111cf86f Uploaded
deepakjadmin
parents:
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3011 > <ExactMass>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3012 300.1586
73ae111cf86f Uploaded
deepakjadmin
parents:
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3013
73ae111cf86f Uploaded
deepakjadmin
parents:
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3014 > <HeavyAtoms>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3015 22
73ae111cf86f Uploaded
deepakjadmin
parents:
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3016
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3017 > <Rings>
73ae111cf86f Uploaded
deepakjadmin
parents:
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3018 4
73ae111cf86f Uploaded
deepakjadmin
parents:
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3019
73ae111cf86f Uploaded
deepakjadmin
parents:
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3020 > <AromaticRings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3021 2
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3022
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3023 > <MolecularVolume>
73ae111cf86f Uploaded
deepakjadmin
parents:
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3024 262.50
73ae111cf86f Uploaded
deepakjadmin
parents:
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3025
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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3027 3
73ae111cf86f Uploaded
deepakjadmin
parents:
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3028
73ae111cf86f Uploaded
deepakjadmin
parents:
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3029 > <HydrogenBondDonors>
73ae111cf86f Uploaded
deepakjadmin
parents:
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3030 2
73ae111cf86f Uploaded
deepakjadmin
parents:
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3031
73ae111cf86f Uploaded
deepakjadmin
parents:
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3032 > <HydrogenBondAcceptors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3033 6
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3034
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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3036 3.11
73ae111cf86f Uploaded
deepakjadmin
parents:
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3037
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3038 > <SMR>
73ae111cf86f Uploaded
deepakjadmin
parents:
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3039 85.66
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3040
73ae111cf86f Uploaded
deepakjadmin
parents:
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3041 > <TPSA>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3042 70.13
73ae111cf86f Uploaded
deepakjadmin
parents:
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3043
73ae111cf86f Uploaded
deepakjadmin
parents:
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3044 > <Fsp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3045 0.50
73ae111cf86f Uploaded
deepakjadmin
parents:
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3046
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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3048 8
73ae111cf86f Uploaded
deepakjadmin
parents:
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3049
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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3051 65
73ae111cf86f Uploaded
deepakjadmin
parents:
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3052
73ae111cf86f Uploaded
deepakjadmin
parents:
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3053 $$$$
73ae111cf86f Uploaded
deepakjadmin
parents:
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3054 Oxymesterone
73ae111cf86f Uploaded
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parents:
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deepakjadmin
parents:
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3056
73ae111cf86f 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
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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3134
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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3149
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deepakjadmin
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3152
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
parents:
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deepakjadmin
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
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deepakjadmin
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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3342 M END
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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3344 Tesaglitazar
73ae111cf86f Uploaded
deepakjadmin
parents:
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3345
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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3348
73ae111cf86f Uploaded
deepakjadmin
parents:
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3349 > <MolecularWeight>
73ae111cf86f Uploaded
deepakjadmin
parents:
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3350 408.47
73ae111cf86f Uploaded
deepakjadmin
parents:
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3351
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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3356 28
73ae111cf86f Uploaded
deepakjadmin
parents:
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3357
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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3359 2
73ae111cf86f Uploaded
deepakjadmin
parents:
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3360
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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3362 2
73ae111cf86f Uploaded
deepakjadmin
parents:
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3363
73ae111cf86f Uploaded
deepakjadmin
parents:
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3364 > <MolecularVolume>
73ae111cf86f Uploaded
deepakjadmin
parents:
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3365 369.60
73ae111cf86f Uploaded
deepakjadmin
parents:
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3366
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3368 11
73ae111cf86f Uploaded
deepakjadmin
parents:
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3369
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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3371 1
73ae111cf86f Uploaded
deepakjadmin
parents:
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3372
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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3374 7
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3375
73ae111cf86f Uploaded
deepakjadmin
parents:
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3376 > <SLogP>
73ae111cf86f Uploaded
deepakjadmin
parents:
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3377 4.62
73ae111cf86f Uploaded
deepakjadmin
parents:
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3378
73ae111cf86f Uploaded
deepakjadmin
parents:
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3379 > <SMR>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3380 105.84
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3381
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3383 99.13
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3384
73ae111cf86f Uploaded
deepakjadmin
parents:
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3385 > <Fsp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3386 0.35
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3387
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3389 7
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3390
73ae111cf86f Uploaded
deepakjadmin
parents:
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3391 > <MolecularComplexity>
73ae111cf86f Uploaded
deepakjadmin
parents:
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3392 61
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3393
73ae111cf86f Uploaded
deepakjadmin
parents:
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3394 $$$$
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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3397
73ae111cf86f 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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73ae111cf86f Uploaded
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73ae111cf86f 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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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
parents:
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deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f 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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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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3455 12 13 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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3456 24 26 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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3462 11 12 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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3463 28 30 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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3464 13 14 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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3465 21 31 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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3466 1 32 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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3467 23 33 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3468 M END
73ae111cf86f Uploaded
deepakjadmin
parents:
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3469 > <Name>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3470 Prazocillin
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3471
73ae111cf86f Uploaded
deepakjadmin
parents:
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3472 > <MolecularFormula>
73ae111cf86f Uploaded
deepakjadmin
parents:
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3473 C19H18Cl2N4O4S
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3474
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3475 > <MolecularWeight>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3476 469.34
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3477
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3479 468.0426
73ae111cf86f Uploaded
deepakjadmin
parents:
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3480
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3482 30
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3483
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3484 > <Rings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3485 4
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3486
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3487 > <AromaticRings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3488 2
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3489
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3490 > <MolecularVolume>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3491 372.99
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3492
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3493 > <RotatableBonds>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3494 4
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3495
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3496 > <HydrogenBondDonors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3497 2
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3498
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3499 > <HydrogenBondAcceptors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3500 8
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3501
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3502 > <SLogP>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3503 3.88
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3504
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3505 > <SMR>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3506 115.35
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3507
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3508 > <TPSA>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3509 104.53
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3510
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3511 > <Fsp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3512 0.37
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3513
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3514 > <Sp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3515 7
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3516
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3517 > <MolecularComplexity>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3518 75
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3519
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3520 $$$$
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3521 Cefodizime
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3522 NPC 12051113412D
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3523
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
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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73ae111cf86f Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
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deepakjadmin
parents:
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deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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73ae111cf86f 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
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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3557 7.3068 1.5766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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3558 7.5618 0.7920 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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3559 6.8943 0.3071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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3560 6.2268 0.7920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3561 7.7917 2.2441 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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3562 4.3665 -0.0024 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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3563 1 2 1 0 0 0 0
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deepakjadmin
parents:
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3564 2 3 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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3565 3 4 1 0 0 0 0
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deepakjadmin
parents:
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deepakjadmin
parents:
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3567 5 6 1 0 0 0 0
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deepakjadmin
parents:
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deepakjadmin
parents:
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3569 7 8 1 0 0 0 0
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deepakjadmin
parents:
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deepakjadmin
parents:
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3571 1 6 1 0 0 0 0
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deepakjadmin
parents:
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3572 9 10 2 0 0 0 0
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deepakjadmin
parents:
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deepakjadmin
parents:
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3574 2 9 1 0 0 0 0
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deepakjadmin
parents:
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3575 8 12 2 0 0 0 0
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deepakjadmin
parents:
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deepakjadmin
parents:
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3577 16 17 2 0 0 0 0
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deepakjadmin
parents:
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3578 17 18 1 0 0 0 0
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deepakjadmin
parents:
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3579 18 19 2 0 0 0 0
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deepakjadmin
parents:
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3580 15 19 1 0 0 0 0
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deepakjadmin
parents:
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3581 18 20 1 0 0 0 0
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deepakjadmin
parents:
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3582 22 23 2 0 0 0 0
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deepakjadmin
parents:
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3583 22 24 1 0 0 0 0
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deepakjadmin
parents:
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3584 21 22 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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3585 19 21 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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3586 14 16 1 0 0 0 0
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deepakjadmin
parents:
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3587 13 14 1 0 0 0 0
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deepakjadmin
parents:
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3588 3 13 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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3589 26 27 2 0 0 0 0
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deepakjadmin
parents:
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3590 26 28 1 0 0 0 0
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deepakjadmin
parents:
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3591 30 31 1 0 0 0 0
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deepakjadmin
parents:
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3592 29 30 1 0 0 0 0
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deepakjadmin
parents:
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3593 28 29 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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3594 32 33 1 0 0 0 0
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deepakjadmin
parents:
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3595 33 34 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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3596 34 35 1 0 0 0 0
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deepakjadmin
parents:
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3597 35 36 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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3598 32 36 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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3599 33 37 1 0 0 0 0
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deepakjadmin
parents:
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3600 28 35 1 0 0 0 0
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deepakjadmin
parents:
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3601 25 26 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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3602 7 25 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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3603 6 38 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3604 M END
73ae111cf86f Uploaded
deepakjadmin
parents:
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3605 > <Name>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3606 Cefodizime
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3607
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3608 > <MolecularFormula>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3609 C20H20N6O7S4
73ae111cf86f Uploaded
deepakjadmin
parents:
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3610
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3611 > <MolecularWeight>
73ae111cf86f Uploaded
deepakjadmin
parents:
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3612 584.67
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3613
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3614 > <ExactMass>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3615 584.0276
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3616
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3617 > <HeavyAtoms>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3618 37
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3619
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3620 > <Rings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3621 4
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3622
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3623 > <AromaticRings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3624 2
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3625
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3626 > <MolecularVolume>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3627 458.49
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3628
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3629 > <RotatableBonds>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3630 10
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3631
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3633 4
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3634
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3635 > <HydrogenBondAcceptors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3636 13
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3637
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3638 > <SLogP>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3639 2.14
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3640
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3641 > <SMR>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3642 140.68
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3643
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3644 > <TPSA>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3645 197.40
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3646
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3647 > <Fsp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3648 0.35
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3649
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3650 > <Sp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3651 7
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3652
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3653 > <MolecularComplexity>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3654 82
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3655
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3656 $$$$
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3658 NPC 12051113412D
73ae111cf86f Uploaded
deepakjadmin
parents:
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3659
73ae111cf86f 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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parents:
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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
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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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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3740 M END
73ae111cf86f Uploaded
deepakjadmin
parents:
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3741 > <Name>
73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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3744 > <MolecularFormula>
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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3746
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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3748 488.61
73ae111cf86f Uploaded
deepakjadmin
parents:
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3749
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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3751 488.2774
73ae111cf86f Uploaded
deepakjadmin
parents:
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3752
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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3754 35
73ae111cf86f Uploaded
deepakjadmin
parents:
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3755
73ae111cf86f Uploaded
deepakjadmin
parents:
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3756 > <Rings>
73ae111cf86f Uploaded
deepakjadmin
parents:
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3757 4
73ae111cf86f Uploaded
deepakjadmin
parents:
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3758
73ae111cf86f Uploaded
deepakjadmin
parents:
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3759 > <AromaticRings>
73ae111cf86f Uploaded
deepakjadmin
parents:
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3760 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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3761
73ae111cf86f Uploaded
deepakjadmin
parents:
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3762 > <MolecularVolume>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3763 491.85
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3764
73ae111cf86f Uploaded
deepakjadmin
parents:
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3765 > <RotatableBonds>
73ae111cf86f Uploaded
deepakjadmin
parents:
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3766 9
73ae111cf86f Uploaded
deepakjadmin
parents:
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3767
73ae111cf86f Uploaded
deepakjadmin
parents:
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3768 > <HydrogenBondDonors>
73ae111cf86f Uploaded
deepakjadmin
parents:
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3769 1
73ae111cf86f Uploaded
deepakjadmin
parents:
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3770
73ae111cf86f Uploaded
deepakjadmin
parents:
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3771 > <HydrogenBondAcceptors>
73ae111cf86f Uploaded
deepakjadmin
parents:
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3772 7
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3773
73ae111cf86f Uploaded
deepakjadmin
parents:
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3774 > <SLogP>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3775 4.95
73ae111cf86f Uploaded
deepakjadmin
parents:
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3776
73ae111cf86f Uploaded
deepakjadmin
parents:
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3777 > <SMR>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3778 129.60
73ae111cf86f Uploaded
deepakjadmin
parents:
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3779
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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3781 106.97
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3782
73ae111cf86f Uploaded
deepakjadmin
parents:
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3783 > <Fsp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3784 0.79
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3785
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3786 > <Sp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3787 22
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3788
73ae111cf86f Uploaded
deepakjadmin
parents:
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3789 > <MolecularComplexity>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3790 47
73ae111cf86f Uploaded
deepakjadmin
parents:
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3791
73ae111cf86f Uploaded
deepakjadmin
parents:
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3792 $$$$
73ae111cf86f Uploaded
deepakjadmin
parents:
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3793 Efegatran
73ae111cf86f Uploaded
deepakjadmin
parents:
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3794 NPC 12051113412D
73ae111cf86f Uploaded
deepakjadmin
parents:
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3795
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
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deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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3802 0.0918 -5.9457 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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3805 1.5177 -5.9415 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
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deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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3831 6 2 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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3833 8 5 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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3834 9 2 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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3835 10 3 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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3836 11 6 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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3837 12 22 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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3838 13 5 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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3839 14 17 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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3840 6 15 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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3841 16 1 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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3842 19 17 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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3843 18 11 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3844 19 7 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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3845 20 4 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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3846 21 16 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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3847 22 27 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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3848 23 15 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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3849 24 18 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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3850 25 18 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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3851 26 19 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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3852 27 26 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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3853 28 25 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3854 29 24 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3855 30 29 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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3856 20 21 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3857 30 28 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3858 M END
73ae111cf86f Uploaded
deepakjadmin
parents:
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3859 > <Name>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3860 Efegatran
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3861
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3862 > <MolecularFormula>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3863 C21H32N6O3
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3864
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3865 > <MolecularWeight>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3866 416.52
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3867
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3868 > <ExactMass>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3869 416.2536
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3870
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3871 > <HeavyAtoms>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3872 30
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3873
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3874 > <Rings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3875 2
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3876
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3877 > <AromaticRings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3878 1
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3879
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3880 > <MolecularVolume>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3881 410.13
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3882
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3883 > <RotatableBonds>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3884 12
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3885
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3886 > <HydrogenBondDonors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3887 5
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3888
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3889 > <HydrogenBondAcceptors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3890 9
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3891
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3892 > <SLogP>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3893 1.18
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3894
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3895 > <SMR>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3896 117.39
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3897
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3898 > <TPSA>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3899 140.41
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3900
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3901 > <Fsp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3902 0.52
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3903
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3904 > <Sp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3905 11
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3906
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3907 > <MolecularComplexity>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3908 58
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3909
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3910 $$$$
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3911 Pazufloxacin
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3912 NPC 12051113412D
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3913
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3914 24 27 0 0 0 0 999 V2000
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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3926 7.1500 -6.3638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
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deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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3941 13 14 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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3942 4 16 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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3943 14 15 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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3944 5 6 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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3945 15 16 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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3946 16 11 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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3947 7 8 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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3948 14 17 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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3949 8 9 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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3950 9 10 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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3951 10 12 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3952 6 7 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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3953 11 7 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3954 4 18 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3955 11 12 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3956 5 19 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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3957 4 5 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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3958 19 20 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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3959 12 13 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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3960 19 21 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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3961 8 22 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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3962 13 1 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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3963 3 2 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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3964 1 23 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3965 8 24 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3966 M END
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3967 > <Name>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3968 Pazufloxacin
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3969
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3970 > <MolecularFormula>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3971 C16H15FN2O4
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3972
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3973 > <MolecularWeight>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3974 318.30
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3975
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3976 > <ExactMass>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3977 318.1016
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3978
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3979 > <HeavyAtoms>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3980 23
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3981
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3982 > <Rings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3983 4
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3984
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3985 > <AromaticRings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3986 2
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3987
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3988 > <MolecularVolume>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3989 261.51
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3990
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3991 > <RotatableBonds>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3992 2
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3993
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3994 > <HydrogenBondDonors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3995 2
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3996
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3997 > <HydrogenBondAcceptors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3998 6
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3999
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4000 > <SLogP>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4001 2.92
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4002
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4003 > <SMR>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4004 81.03
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4005
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4006 > <TPSA>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4007 96.62
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4008
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4009 > <Fsp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4010 0.38
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4011
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4012 > <Sp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4013 6
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4014
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4015 > <MolecularComplexity>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4016 68
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4017
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4018 $$$$
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4019 Belotecan
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4020 NPC 12051113412D
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4021
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4022 32 36 0 0 0 0 999 V2000
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4023 0.2393 -2.2654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4024 1.0538 -2.1638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4025 1.3774 -1.4095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4026 0.8816 -0.7502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4028 6.0248 -2.8984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4029 5.6123 -2.1822 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4036 5.6147 -0.5160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4037 6.8498 -2.8992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4038 7.0483 -2.1835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4039 4.1788 0.3003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4040 3.4682 -1.7648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4042 2.6859 -0.6846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4043 2.6839 -2.0183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4044 2.2041 -1.3512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4045 2.3503 -2.7644 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4046 1.5364 -2.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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4048 0.3867 -3.6840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4049 1.2021 -3.5978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4050 0.0621 -0.8451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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4051 -0.4341 -0.1891 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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4052 -1.2545 -0.2890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4056 2 3 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4059 9 17 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4061 8 11 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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4062 3 4 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4064 19 20 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4066 21 18 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4067 9 19 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4068 10 11 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4069 21 22 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4070 22 3 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4071 4 28 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4072 24 23 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4073 23 21 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4074 7 6 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4075 24 2 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4076 5 7 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4077 1 25 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4078 25 26 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4079 26 27 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4080 27 24 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4081 10 14 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4082 11 7 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4083 7 12 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4084 12 13 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4085 28 29 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4086 29 30 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4087 30 31 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4088 13 14 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4089 30 32 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4090 1 2 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4091 M END
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4092 > <Name>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4093 Belotecan
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4094
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4095 > <MolecularFormula>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4096 C25H27N3O4
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4097
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4098 > <MolecularWeight>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4099 433.50
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4100
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4101 > <ExactMass>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4102 433.2002
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4103
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4104 > <HeavyAtoms>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4105 32
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4106
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4107 > <Rings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4108 5
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4109
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4110 > <AromaticRings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4111 3
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4112
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4113 > <MolecularVolume>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4114 390.96
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4115
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4116 > <RotatableBonds>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4117 5
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4118
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4119 > <HydrogenBondDonors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4120 2
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4121
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4122 > <HydrogenBondAcceptors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4123 7
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4124
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4125 > <SLogP>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4126 4.09
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4127
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4128 > <SMR>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4129 122.48
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4130
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4131 > <TPSA>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4132 95.52
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4133
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4134 > <Fsp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4135 0.40
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4136
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4137 > <Sp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4138 10
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4139
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4140 > <MolecularComplexity>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4141 79
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4142
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4143 $$$$
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4144 Ethyl loflazepate
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4145 NPC 12051113412D
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4146
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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deepakjadmin
parents:
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deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
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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:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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4176 4 5 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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4177 4 6 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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4179 7 8 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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4180 8 9 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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4181 9 10 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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4183 11 12 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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4184 12 13 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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4185 13 14 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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4186 9 14 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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4187 14 15 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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4188 8 16 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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4189 16 17 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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4190 17 18 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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4191 18 19 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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4192 18 20 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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4193 20 21 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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4194 21 22 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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4195 16 22 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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4196 22 23 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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4197 23 24 1 0 0 0 0
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deepakjadmin
parents:
diff changeset
4198 6 24 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4199 24 25 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4200 M END
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4201 > <Name>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4202 Ethyl loflazepate
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4203
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4204 > <MolecularFormula>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4205 C18H14ClFN2O3
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4206
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4207 > <MolecularWeight>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4208 360.77
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4209
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4210 > <ExactMass>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4211 360.0677
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4212
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4213 > <HeavyAtoms>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4214 25
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4215
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4216 > <Rings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4217 3
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4218
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4219 > <AromaticRings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4220 2
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4221
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4222 > <MolecularVolume>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4223 306.97
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4224
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4225 > <RotatableBonds>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4226 4
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4227
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4228 > <HydrogenBondDonors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4229 1
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4230
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4231 > <HydrogenBondAcceptors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4232 5
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4233
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4234 > <SLogP>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4235 3.77
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4236
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4237 > <SMR>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4238 93.54
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4239
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4240 > <TPSA>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4241 67.76
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4242
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4245
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4247 3
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4248
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4251
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4252 $$$$
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f 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
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deepakjadmin
parents:
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deepakjadmin
parents:
diff changeset
4316 M END
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4317 > <Name>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4318 Febarbamate
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4319
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4320 > <MolecularFormula>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4321 C20H27N3O6
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4322
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4324 405.44
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4325
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4327 405.1900
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
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4330 29
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4331
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4332 > <Rings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4333 2
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4334
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4335 > <AromaticRings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4336 1
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4337
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4338 > <MolecularVolume>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4339 386.20
73ae111cf86f Uploaded
deepakjadmin
parents:
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4340
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4342 11
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4343
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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4346
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4348 9
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4349
73ae111cf86f Uploaded
deepakjadmin
parents:
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4350 > <SLogP>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4351 2.83
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4352
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4353 > <SMR>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4354 105.83
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4355
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
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4357 128.03
73ae111cf86f Uploaded
deepakjadmin
parents:
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4358
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4360 0.50
73ae111cf86f Uploaded
deepakjadmin
parents:
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4361
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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4363 10
73ae111cf86f Uploaded
deepakjadmin
parents:
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4364
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4365 > <MolecularComplexity>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4366 71
73ae111cf86f Uploaded
deepakjadmin
parents:
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4367
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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deepakjadmin
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73ae111cf86f 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
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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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
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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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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deepakjadmin
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73ae111cf86f 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
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deepakjadmin
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
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
parents:
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deepakjadmin
parents:
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deepakjadmin
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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73ae111cf86f Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4472 M END
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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4475
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4478
73ae111cf86f Uploaded
deepakjadmin
parents:
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4479 > <MolecularWeight>
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4481
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4482 > <ExactMass>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4483 608.2734
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4484
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4485 > <HeavyAtoms>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4486 44
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4487
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4488 > <Rings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4489 6
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4490
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4492 3
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4493
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4494 > <MolecularVolume>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4495 549.95
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4496
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4497 > <RotatableBonds>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4498 10
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4499
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4500 > <HydrogenBondDonors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4501 1
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4502
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4503 > <HydrogenBondAcceptors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4504 11
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4505
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4506 > <SLogP>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4507 5.16
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4508
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4509 > <SMR>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4510 162.62
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4511
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4512 > <TPSA>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4513 117.78
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4514
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4515 > <Fsp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4516 0.52
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4517
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4518 > <Sp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4519 17
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4520
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4521 > <MolecularComplexity>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4522 66
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4523
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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4583 M END
73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
parents:
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4601
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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4604
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
parents:
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4607
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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4616
73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
parents:
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4622
73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
parents:
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4625
73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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4631
73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
parents:
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4634
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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4638
73ae111cf86f Uploaded
deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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deepakjadmin
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deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
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4697 M END
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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4700
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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4703
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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4706
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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4715
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4717 3
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
parents:
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4721
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4724
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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4726 1
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4727
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4729 4
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4730
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4733
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4734 > <SMR>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4735 111.32
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4736
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4737 > <TPSA>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4739
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4742
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4743 > <Sp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4744 8
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4745
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4746 > <MolecularComplexity>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4747 67
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4748
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4749 $$$$
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
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4752
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f 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
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
parents:
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
parents:
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
parents:
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deepakjadmin
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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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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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4826 30 33 1 0 0 0 0
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deepakjadmin
parents:
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deepakjadmin
parents:
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4828 4 35 1 0 0 0 0
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deepakjadmin
parents:
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4829 35 36 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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4830 36 37 1 0 0 0 0
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deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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4833 35 39 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4834 M END
73ae111cf86f Uploaded
deepakjadmin
parents:
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4835 > <Name>
73ae111cf86f Uploaded
deepakjadmin
parents:
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4836 Cefuroxime pivoxetil
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4837
73ae111cf86f Uploaded
deepakjadmin
parents:
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4838 > <MolecularFormula>
73ae111cf86f Uploaded
deepakjadmin
parents:
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4839 C23H28N4O11S
73ae111cf86f Uploaded
deepakjadmin
parents:
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4840
73ae111cf86f Uploaded
deepakjadmin
parents:
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4841 > <MolecularWeight>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4842 568.55
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4843
73ae111cf86f Uploaded
deepakjadmin
parents:
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4844 > <ExactMass>
73ae111cf86f Uploaded
deepakjadmin
parents:
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4845 568.1475
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4846
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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4848 39
73ae111cf86f Uploaded
deepakjadmin
parents:
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4849
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4851 3
73ae111cf86f Uploaded
deepakjadmin
parents:
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4852
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4854 1
73ae111cf86f Uploaded
deepakjadmin
parents:
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4855
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4856 > <MolecularVolume>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4857 493.92
73ae111cf86f Uploaded
deepakjadmin
parents:
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4858
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
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4861
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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4863 2
73ae111cf86f Uploaded
deepakjadmin
parents:
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4864
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4866 15
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4867
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4870
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4873
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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4875 198.29
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4876
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4877 > <Fsp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4879
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4881 11
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4882
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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4884 83
73ae111cf86f Uploaded
deepakjadmin
parents:
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4885
73ae111cf86f Uploaded
deepakjadmin
parents:
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4886 $$$$
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
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4889
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deepakjadmin
parents:
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deepakjadmin
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deepakjadmin
parents:
diff changeset
4928 13 14 1 0 0 0 0
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deepakjadmin
parents:
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deepakjadmin
parents:
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4930 15 16 1 0 0 0 0
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deepakjadmin
parents:
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4931 16 17 2 0 0 0 0
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deepakjadmin
parents:
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4932 17 18 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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4933 18 19 2 0 0 0 0
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deepakjadmin
parents:
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4934 14 19 1 0 0 0 0
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deepakjadmin
parents:
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4935 19 20 1 0 0 0 0
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deepakjadmin
parents:
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4936 20 21 1 0 0 0 0
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deepakjadmin
parents:
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4937 12 21 2 0 0 0 0
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deepakjadmin
parents:
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deepakjadmin
parents:
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4939 20 23 2 0 0 0 0
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deepakjadmin
parents:
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4940 13 24 2 0 0 0 0
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deepakjadmin
parents:
diff changeset
4941 M END
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4942 > <Name>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4943 Buparvaquone
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4944
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4945 > <MolecularFormula>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4946 C21H26O3
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4947
73ae111cf86f Uploaded
deepakjadmin
parents:
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4948 > <MolecularWeight>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4949 326.43
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4950
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4951 > <ExactMass>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4952 326.1882
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4953
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4954 > <HeavyAtoms>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4955 24
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4956
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4957 > <Rings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4958 3
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4959
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4960 > <AromaticRings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4961 1
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4962
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4963 > <MolecularVolume>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4964 334.41
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4965
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4966 > <RotatableBonds>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4967 3
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4968
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4969 > <HydrogenBondDonors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4970 1
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4971
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4972 > <HydrogenBondAcceptors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4973 3
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4974
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4975 > <SLogP>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4976 5.12
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4977
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4978 > <SMR>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4979 94.28
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4980
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4981 > <TPSA>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4982 54.37
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4983
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4984 > <Fsp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4985 0.52
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4986
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4987 > <Sp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4988 11
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4989
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4990 > <MolecularComplexity>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4991 41
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4992
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4993 $$$$
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4995 NPC 12051113412D
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4996
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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5000 -2.0545 -3.4984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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deepakjadmin
parents:
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deepakjadmin
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deepakjadmin
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
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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5013 -0.6431 -1.0064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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5017 2.2131 -0.9897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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5018 2.9272 -0.5763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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5019 3.6413 -0.9855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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5020 4.3553 -0.5720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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5025 2.9272 1.8916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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5026 3.6413 1.4782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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5029 3 4 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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5030 9 16 2 0 0 0 0
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deepakjadmin
parents:
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5031 3 8 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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5032 11 17 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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5033 17 18 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5034 5 9 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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5035 17 19 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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5036 4 5 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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5037 19 20 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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5038 9 10 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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5039 20 21 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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5040 2 3 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5041 21 22 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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5042 10 11 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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5043 22 23 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5044 5 6 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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5045 23 24 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5046 11 12 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5047 19 25 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5048 1 2 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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5049 25 26 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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5050 12 13 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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5051 26 27 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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5052 6 7 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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5053 27 28 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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5054 13 14 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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5055 28 29 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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5056 7 2 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5057 14 30 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5058 M END
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5059 > <Name>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5060 Dexloxiglumide
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5061
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5062 > <MolecularFormula>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5063 C21H30Cl2N2O5
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5064
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5065 > <MolecularWeight>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5066 461.38
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5067
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5068 > <ExactMass>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5069 460.1532
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5070
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5071 > <HeavyAtoms>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5072 30
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5073
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5074 > <Rings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5075 1
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5076
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5077 > <AromaticRings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5078 1
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5079
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5080 > <MolecularVolume>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5081 429.13
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5082
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5083 > <RotatableBonds>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5084 14
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5085
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5086 > <HydrogenBondDonors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5087 2
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5088
73ae111cf86f Uploaded
deepakjadmin
parents:
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5089 > <HydrogenBondAcceptors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5090 7
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5091
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5092 > <SLogP>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5093 5.15
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5094
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5095 > <SMR>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5096 119.17
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5097
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5098 > <TPSA>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5099 95.94
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5100
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5101 > <Fsp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5102 0.57
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5103
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5104 > <Sp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5105 12
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5106
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5107 > <MolecularComplexity>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5108 60
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5109
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5110 $$$$
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5111 Alcuronium
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5112 NPC 12051113412D
73ae111cf86f Uploaded
deepakjadmin
parents:
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5113
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f 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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parents:
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deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
diff changeset
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parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
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deepakjadmin
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deepakjadmin
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5350 M END
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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deepakjadmin
parents:
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5395
73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
parents:
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5400 40
73ae111cf86f Uploaded
deepakjadmin
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5401
73ae111cf86f Uploaded
deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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5491 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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5497
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deepakjadmin
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deepakjadmin
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5500
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73ae111cf86f Uploaded
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deepakjadmin
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5503
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
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deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
deepakjadmin
parents:
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5509
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
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parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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5512
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
deepakjadmin
parents:
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5515
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
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parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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5518
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
deepakjadmin
parents:
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5521
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
deepakjadmin
parents:
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5524
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
deepakjadmin
parents:
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5527
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
deepakjadmin
parents:
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5530
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
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parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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5533
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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5536
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
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5539
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
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5542
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5543 $$$$
73ae111cf86f Uploaded
deepakjadmin
parents:
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5544 Oxitropium
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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5546
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deepakjadmin
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
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deepakjadmin
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73ae111cf86f Uploaded
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deepakjadmin
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73ae111cf86f Uploaded
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deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
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deepakjadmin
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deepakjadmin
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73ae111cf86f Uploaded
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deepakjadmin
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deepakjadmin
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5745 467.64
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5746
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5747 > <ExactMass>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5748 467.3036
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5749
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5750 > <HeavyAtoms>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5751 34
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5752
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5753 > <Rings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5754 8
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5755
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5756 > <AromaticRings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5757 1
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5758
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5759 > <MolecularVolume>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5760 447.28
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5761
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5762 > <RotatableBonds>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5763 5
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5764
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5765 > <HydrogenBondDonors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5766 2
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5767
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5768 > <HydrogenBondAcceptors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5769 5
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5770
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5771 > <SLogP>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5772 6.13
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5773
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5774 > <SMR>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5775 133.23
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5776
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5777 > <TPSA>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5778 64.23
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5779
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5780 > <Fsp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5781 0.79
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5782
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5783 > <Sp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5784 23
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5785
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5786 > <MolecularComplexity>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5787 65
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5788
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5789 $$$$
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5790 Stenbolone
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5791 NPC 12051113412D
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5792
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5793 26 29 0 0 1 0 999 V2000
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5794 1.6632 -0.0851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5795 2.3729 -0.5059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5796 3.1549 -0.0703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5797 3.9195 -0.5357 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5798 3.9258 0.2893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5799 3.9129 -1.3950 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5800 3.9154 -2.0549 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5801 4.6571 -1.8246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5802 5.3979 -1.3893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5803 5.3847 -0.5300 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5804 5.3156 0.2894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5805 6.0991 -0.1176 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5806 6.1532 -0.8366 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5807 6.8797 -0.3689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5808 7.3612 0.2949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5809 6.8797 0.9589 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5810 7.1360 1.7430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5811 6.0991 0.7074 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5812 6.0991 1.5324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5813 5.3847 1.1199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5814 4.6702 0.7074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5815 4.6702 -0.1176 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5816 4.6615 -0.8855 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5817 3.1412 -1.8484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5818 2.3659 -1.4009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5819 1.6500 -1.8107 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5820 1 2 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5821 2 3 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5822 3 4 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5823 4 5 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5824 4 6 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5825 6 7 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5826 6 8 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5827 8 9 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5828 9 10 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5829 10 11 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5830 10 12 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5831 12 13 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5832 12 14 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5833 14 15 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5834 15 16 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5835 16 17 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5836 16 18 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5837 12 18 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5838 18 19 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5839 18 20 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5840 20 21 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5841 21 22 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5842 22 23 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5843 4 22 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5844 10 22 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5845 6 24 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5846 24 25 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5847 2 25 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5848 25 26 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5849 M END
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5850 > <Name>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5851 Stenbolone
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5852
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5853 > <MolecularFormula>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5854 C20H30O2
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5855
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5856 > <MolecularWeight>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5857 302.45
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5858
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5859 > <ExactMass>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5860 302.2246
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5861
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5862 > <HeavyAtoms>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5863 22
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5864
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5865 > <Rings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5866 4
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5867
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5868 > <AromaticRings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5869 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5870
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5871 > <MolecularVolume>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5872 317.42
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5873
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5874 > <RotatableBonds>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5875 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5876
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5877 > <HydrogenBondDonors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5878 1
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5879
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5880 > <HydrogenBondAcceptors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5881 2
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5882
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5883 > <SLogP>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5884 4.41
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5885
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5886 > <SMR>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5887 87.78
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5888
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5889 > <TPSA>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5890 37.30
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5891
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5892 > <Fsp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5893 0.85
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5894
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5895 > <Sp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5896 17
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5897
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5898 > <MolecularComplexity>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5899 40
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5900
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5901 $$$$
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5902 Moctamide
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5903 NPC 12051113412D
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5904
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5905 35 36 0 0 0 0 999 V2000
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5906 -2.5387 -6.5678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5907 -1.8247 -6.9852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5908 -1.1065 -6.5728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5909 -0.3930 -6.9896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5911 -1.1208 -8.2269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5912 -1.8313 -7.8077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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deepakjadmin
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deepakjadmin
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
deepakjadmin
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6144
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parents:
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73ae111cf86f Uploaded
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6146 5
73ae111cf86f Uploaded
deepakjadmin
parents:
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6147
73ae111cf86f Uploaded
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parents:
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73ae111cf86f Uploaded
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parents:
diff changeset
6149 3
73ae111cf86f Uploaded
deepakjadmin
parents:
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6150
73ae111cf86f Uploaded
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parents:
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
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6153
73ae111cf86f Uploaded
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parents:
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73ae111cf86f Uploaded
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diff changeset
6155 12
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6156
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6157 > <HydrogenBondDonors>
73ae111cf86f Uploaded
deepakjadmin
parents:
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6158 1
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6159
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6160 > <HydrogenBondAcceptors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6161 9
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6162
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6163 > <SLogP>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6164 7.16
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6165
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6166 > <SMR>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6167 173.26
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6168
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6169 > <TPSA>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6170 111.01
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6171
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6172 > <Fsp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6173 0.33
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6174
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6175 > <Sp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6176 12
73ae111cf86f Uploaded
deepakjadmin
parents:
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6177
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6178 > <MolecularComplexity>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6179 67
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6180
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6181 $$$$
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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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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6224 9 7 1 0 0 0 0
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deepakjadmin
parents:
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6225 17 18 1 0 0 0 0
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deepakjadmin
parents:
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6226 10 18 1 1 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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6230 12 20 1 1 0 0 0
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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6245 10 11 1 0 0 0 0
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deepakjadmin
parents:
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deepakjadmin
parents:
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6247 11 12 1 0 0 0 0
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deepakjadmin
parents:
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deepakjadmin
parents:
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6249 12 13 1 0 0 0 0
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deepakjadmin
parents:
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6250 29 30 2 0 0 0 0
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deepakjadmin
parents:
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deepakjadmin
parents:
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6252 30 31 1 0 0 0 0
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deepakjadmin
parents:
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deepakjadmin
parents:
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6254 3 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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6263 28 36 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6264 M END
73ae111cf86f Uploaded
deepakjadmin
parents:
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6265 > <Name>
73ae111cf86f Uploaded
deepakjadmin
parents:
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6266 Nalfurafine
73ae111cf86f Uploaded
deepakjadmin
parents:
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6267
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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6270
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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6273
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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6276
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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6279
73ae111cf86f Uploaded
deepakjadmin
parents:
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6280 > <Rings>
73ae111cf86f Uploaded
deepakjadmin
parents:
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6281 7
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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6284 2
73ae111cf86f Uploaded
deepakjadmin
parents:
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6285
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6286 > <MolecularVolume>
73ae111cf86f Uploaded
deepakjadmin
parents:
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6287 432.11
73ae111cf86f Uploaded
deepakjadmin
parents:
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6288
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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6290 5
73ae111cf86f Uploaded
deepakjadmin
parents:
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6291
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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6293 2
73ae111cf86f Uploaded
deepakjadmin
parents:
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6294
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6296 7
73ae111cf86f Uploaded
deepakjadmin
parents:
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6297
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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6300
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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6303
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
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6306
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
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6309
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6311 15
73ae111cf86f Uploaded
deepakjadmin
parents:
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6312
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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6314 70
73ae111cf86f Uploaded
deepakjadmin
parents:
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6315
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
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parents:
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deepakjadmin
parents:
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6319
73ae111cf86f 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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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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6537 M END
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deepakjadmin
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deepakjadmin
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deepakjadmin
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73ae111cf86f Uploaded
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deepakjadmin
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73ae111cf86f Uploaded
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deepakjadmin
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73ae111cf86f Uploaded
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deepakjadmin
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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deepakjadmin
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deepakjadmin
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73ae111cf86f Uploaded
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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73ae111cf86f 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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6763 14 15 1 0 0 0 0
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deepakjadmin
parents:
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6764 15 16 1 0 0 0 0
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deepakjadmin
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6765 15 17 2 0 0 0 0
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deepakjadmin
parents:
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6766 11 18 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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6767 18 19 2 0 0 0 0
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deepakjadmin
parents:
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6768 19 20 1 0 0 0 0
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deepakjadmin
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6769 20 21 1 0 0 0 0
73ae111cf86f Uploaded
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
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deepakjadmin
parents:
diff changeset
6780 27 30 2 0 0 0 0
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deepakjadmin
parents:
diff changeset
6781 M END
73ae111cf86f Uploaded
deepakjadmin
parents:
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6782 > <Name>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6783 Carumonam
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6784
73ae111cf86f Uploaded
deepakjadmin
parents:
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6785 > <MolecularFormula>
73ae111cf86f Uploaded
deepakjadmin
parents:
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6786 C12H14N6O10S2
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6787
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6788 > <MolecularWeight>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6789 466.40
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6790
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6791 > <ExactMass>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6792 466.0213
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6793
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6794 > <HeavyAtoms>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6795 30
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6796
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6797 > <Rings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6798 2
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6799
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6800 > <AromaticRings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6801 1
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6802
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6803 > <MolecularVolume>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6804 352.98
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6805
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6806 > <RotatableBonds>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6807 10
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6808
73ae111cf86f Uploaded
deepakjadmin
parents:
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6809 > <HydrogenBondDonors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6810 5
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6811
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6812 > <HydrogenBondAcceptors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6813 16
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6814
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6815 > <SLogP>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6816 -0.48
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6817
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6818 > <SMR>
73ae111cf86f Uploaded
deepakjadmin
parents:
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6819 98.21
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6820
73ae111cf86f Uploaded
deepakjadmin
parents:
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6821 > <TPSA>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6822 253.90
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6823
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6825 0.33
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6826
73ae111cf86f Uploaded
deepakjadmin
parents:
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6827 > <Sp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6828 4
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6829
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6830 > <MolecularComplexity>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6831 84
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6832
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6833 $$$$
73ae111cf86f Uploaded
deepakjadmin
parents:
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6834 Oxametacin
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6835 NPC 12051113412D
73ae111cf86f Uploaded
deepakjadmin
parents:
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6836
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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6854 1.5126 4.0297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
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parents:
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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6868 5 6 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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6869 6 7 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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6870 7 8 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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6871 3 8 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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6872 6 9 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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6875 10 12 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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6876 12 13 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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6877 13 14 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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6878 14 15 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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6879 15 16 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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6880 15 17 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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6881 17 18 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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6882 12 18 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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6883 9 19 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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6884 19 20 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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6885 19 21 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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6886 5 21 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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6887 21 22 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6888 22 23 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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6889 23 24 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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6890 23 25 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6891 25 26 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6892 M END
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6893 > <Name>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6894 Oxametacin
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6895
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6896 > <MolecularFormula>
73ae111cf86f Uploaded
deepakjadmin
parents:
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6897 C19H17ClN2O4
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6898
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6899 > <MolecularWeight>
73ae111cf86f Uploaded
deepakjadmin
parents:
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6900 372.80
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6901
73ae111cf86f Uploaded
deepakjadmin
parents:
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6902 > <ExactMass>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6903 372.0877
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6904
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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6906 26
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6907
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6909 3
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6910
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6912 3
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6913
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6915 316.09
73ae111cf86f Uploaded
deepakjadmin
parents:
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6916
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6918 4
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6919
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6921 2
73ae111cf86f Uploaded
deepakjadmin
parents:
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6922
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6924 6
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6925
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6928
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6931
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6934
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6937
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6940
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6942 73
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6943
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6946 NPC 12051113412D
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6947
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
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parents:
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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6995 M END
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deepakjadmin
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6996 > <Name>
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deepakjadmin
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deepakjadmin
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6998
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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7004
73ae111cf86f Uploaded
deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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73ae111cf86f Uploaded
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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7015 2
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deepakjadmin
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7016
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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7028
73ae111cf86f Uploaded
deepakjadmin
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deepakjadmin
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7031
73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
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deepakjadmin
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7034
73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
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deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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deepakjadmin
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7043
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deepakjadmin
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7045 83
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deepakjadmin
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7046
73ae111cf86f Uploaded
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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7094 M END
73ae111cf86f Uploaded
deepakjadmin
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7095 > <Name>
73ae111cf86f Uploaded
deepakjadmin
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7096 Clofarabine
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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7112
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
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deepakjadmin
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
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deepakjadmin
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
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deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
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deepakjadmin
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7218 M END
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deepakjadmin
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deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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deepakjadmin
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deepakjadmin
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7224
73ae111cf86f Uploaded
deepakjadmin
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deepakjadmin
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deepakjadmin
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7227
73ae111cf86f Uploaded
deepakjadmin
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deepakjadmin
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deepakjadmin
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7230
73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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deepakjadmin
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7236
73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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7238 0
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deepakjadmin
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7239
73ae111cf86f Uploaded
deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
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7251
73ae111cf86f Uploaded
deepakjadmin
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deepakjadmin
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deepakjadmin
parents:
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7254
73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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deepakjadmin
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7257
73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
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deepakjadmin
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7260
73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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7263
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
parents:
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7266
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deepakjadmin
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deepakjadmin
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deepakjadmin
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7269
73ae111cf86f 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
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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7318 M END
73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
parents:
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7327
73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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7330
73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
parents:
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7351
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
deepakjadmin
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7360
73ae111cf86f Uploaded
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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7366
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
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deepakjadmin
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deepakjadmin
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deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
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deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
parents:
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7420 20 24 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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deepakjadmin
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deepakjadmin
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deepakjadmin
parents:
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7424 7 9 1 0 0 0 0
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deepakjadmin
parents:
diff changeset
7425 M END
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
parents:
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7428
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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7430 C20H21NOS2
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7431
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7433 355.52
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7434
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7435 > <ExactMass>
73ae111cf86f Uploaded
deepakjadmin
parents:
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7436 355.1065
73ae111cf86f Uploaded
deepakjadmin
parents:
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7437
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7438 > <HeavyAtoms>
73ae111cf86f Uploaded
deepakjadmin
parents:
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7439 24
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7440
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7441 > <Rings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7442 3
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7443
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7444 > <AromaticRings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7445 3
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7446
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7447 > <MolecularVolume>
73ae111cf86f Uploaded
deepakjadmin
parents:
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7448 320.47
73ae111cf86f Uploaded
deepakjadmin
parents:
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7449
73ae111cf86f Uploaded
deepakjadmin
parents:
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7450 > <RotatableBonds>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7451 7
73ae111cf86f Uploaded
deepakjadmin
parents:
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7452
73ae111cf86f Uploaded
deepakjadmin
parents:
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7453 > <HydrogenBondDonors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7454 2
73ae111cf86f Uploaded
deepakjadmin
parents:
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7455
73ae111cf86f Uploaded
deepakjadmin
parents:
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7456 > <HydrogenBondAcceptors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7457 2
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7458
73ae111cf86f Uploaded
deepakjadmin
parents:
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7459 > <SLogP>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7460 5.52
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7461
73ae111cf86f Uploaded
deepakjadmin
parents:
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7462 > <SMR>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7463 105.59
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7464
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7466 32.26
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7467
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7470
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7471 > <Sp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7472 4
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7473
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7474 > <MolecularComplexity>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7475 48
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7476
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7477 $$$$
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7479 NPC 12051113412D
73ae111cf86f Uploaded
deepakjadmin
parents:
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7480
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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7502 2.1288 -1.0262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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7503 1 2 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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7504 2 3 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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7506 5 4 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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7508 6 7 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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7509 7 8 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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7510 7 9 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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7511 5 10 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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7512 10 11 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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7513 10 12 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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7518 16 17 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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7519 16 18 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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7520 13 19 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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7521 19 20 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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7522 19 21 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7523 M END
73ae111cf86f Uploaded
deepakjadmin
parents:
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7524 > <Name>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7525 Isospaglumic acid
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7526
73ae111cf86f Uploaded
deepakjadmin
parents:
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7527 > <MolecularFormula>
73ae111cf86f Uploaded
deepakjadmin
parents:
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7528 C11H16N2O8
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7529
73ae111cf86f Uploaded
deepakjadmin
parents:
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7530 > <MolecularWeight>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7531 304.25
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7532
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7534 304.0907
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7535
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7537 21
73ae111cf86f Uploaded
deepakjadmin
parents:
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7538
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7540 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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7541
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7543 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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7544
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7546 277.98
73ae111cf86f Uploaded
deepakjadmin
parents:
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7547
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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7549 9
73ae111cf86f Uploaded
deepakjadmin
parents:
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7550
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7552 5
73ae111cf86f Uploaded
deepakjadmin
parents:
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7553
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7555 10
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7556
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7558 -1.03
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7559
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7561 67.32
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7562
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7564 170.10
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7565
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7568
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7570 6
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7571
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7572 > <MolecularComplexity>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7573 41
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7574
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7575 $$$$
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7577 NPC 12051113412D
73ae111cf86f Uploaded
deepakjadmin
parents:
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7578
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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7588 0.3891 1.3105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7600 2.6762 0.7651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
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deepakjadmin
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7637 M END
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deepakjadmin
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73ae111cf86f Uploaded
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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deepakjadmin
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deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f 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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73ae111cf86f Uploaded
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deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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7670
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deepakjadmin
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73ae111cf86f Uploaded
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deepakjadmin
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deepakjadmin
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73ae111cf86f Uploaded
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deepakjadmin
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deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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7685
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deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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7688
73ae111cf86f Uploaded
deepakjadmin
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deepakjadmin
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deepakjadmin
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
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deepakjadmin
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deepakjadmin
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deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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deepakjadmin
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deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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deepakjadmin
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7773 M END
73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
parents:
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7790 4
73ae111cf86f Uploaded
deepakjadmin
parents:
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7791
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7793 2
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7794
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
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7796 498.98
73ae111cf86f Uploaded
deepakjadmin
parents:
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7797
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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7799 12
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7800
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7802 3
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7803
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7805 10
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7806
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7808 5.74
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7809
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7811 145.65
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7812
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7815
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
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7818
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7819 > <Sp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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7821
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
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7824
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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deepakjadmin
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73ae111cf86f 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
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
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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7891 M END
73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
parents:
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7894
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
parents:
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7897
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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7900
73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
parents:
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7903
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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7909
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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7912
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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7915
73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
parents:
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7924
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
parents:
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7930
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
parents:
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7933
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
parents:
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7936
73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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deepakjadmin
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parents:
diff changeset
8011 M END
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8012 > <Name>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8013 Inogatran
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8014
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8015 > <MolecularFormula>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8016 C21H38N6O4
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8017
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8018 > <MolecularWeight>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8019 438.56
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8020
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8021 > <ExactMass>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8022 438.2955
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8023
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8024 > <HeavyAtoms>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8025 31
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8026
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8027 > <Rings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8028 2
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8029
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8030 > <AromaticRings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8031 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8032
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8033 > <MolecularVolume>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8034 437.74
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8035
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8036 > <RotatableBonds>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8037 12
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8038
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8039 > <HydrogenBondDonors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8040 6
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8041
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8042 > <HydrogenBondAcceptors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8043 10
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8044
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8045 > <SLogP>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8046 2.08
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8047
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8048 > <SMR>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8049 120.50
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8050
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8051 > <TPSA>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8052 160.64
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8053
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8054 > <Fsp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8055 0.81
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8056
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8057 > <Sp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8058 17
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8059
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8060 > <MolecularComplexity>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8061 60
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8062
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8063 $$$$
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8064 Ouabain
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8065 NPC 12051113412D
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8066
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8067 43 48 0 0 0 0 999 V2000
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8068 -0.2327 0.1875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8069 0.4863 0.6113 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8070 -0.2327 -0.6460 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8071 -0.9416 0.6113 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8072 -0.1806 1.1256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8073 1.1916 0.1875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8074 0.4863 1.4070 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8075 0.4863 -1.0493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8076 -0.9416 -1.0493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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8077 -0.2327 -1.4695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8078 -1.6605 0.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8079 -1.4660 1.2785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8080 -0.8234 1.8723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8081 1.9037 0.6113 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8082 1.1916 -0.6460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8083 1.1916 1.8307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8084 0.1563 2.2651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8085 -1.6605 -0.6460 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8086 1.9037 1.4070 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8087 2.6958 0.3508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8088 1.9975 -0.2153 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8089 -2.3623 -1.0493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8090 2.6958 1.6813 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8091 1.9975 2.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8092 3.1786 1.0145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8093 -2.8765 -2.0565 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8094 2.9633 2.4527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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8095 -2.4353 -2.7480 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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8096 -3.6857 -2.0668 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8097 2.7410 3.2550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8098 3.7694 2.4353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8099 -2.8556 -3.4842 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8100 -1.6223 -2.7618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8101 -4.0993 -2.7896 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8102 3.4460 3.7205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8103 4.0716 3.2029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8104 -3.6823 -3.4947 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8105 -2.4353 -4.1965 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8106 -4.9155 -2.7896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8107 4.8773 3.4322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8108 -4.0750 -4.2140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8109 0.4863 -0.2137 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8110 1.1916 1.0125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8111 1 2 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8112 1 3 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8113 1 4 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8114 1 5 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8115 2 6 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8116 2 7 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8117 3 8 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8118 3 9 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8119 3 10 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8120 4 11 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8121 4 12 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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8122 5 13 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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8123 6 14 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8124 6 15 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8125 7 16 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8126 7 17 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8127 9 18 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8128 14 19 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8129 14 20 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8130 14 21 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8131 18 22 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8132 19 23 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8133 19 24 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8134 20 25 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8135 26 22 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8136 23 27 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8137 26 28 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8138 26 29 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8139 27 30 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8140 27 31 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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8141 28 32 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8142 28 33 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8143 29 34 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8144 30 35 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8145 31 36 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8146 32 37 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8147 32 38 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8148 34 39 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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8149 36 40 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8150 37 41 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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8151 8 15 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8152 11 18 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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8153 16 19 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8154 23 25 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8155 34 37 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8156 35 36 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8157 2 42 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8158 6 43 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8159 M END
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8160 > <Name>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8161 Ouabain
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8162
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8163 > <MolecularFormula>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8164 C29H44O12
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8165
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8166 > <MolecularWeight>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8167 584.65
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8168
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8169 > <ExactMass>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8170 584.2833
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8171
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8172 > <HeavyAtoms>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8173 41
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8174
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8175 > <Rings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8176 6
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8177
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8178 > <AromaticRings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8179 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8180
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8181 > <MolecularVolume>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8182 536.30
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8183
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8184 > <RotatableBonds>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8185 4
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8186
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8187 > <HydrogenBondDonors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8188 8
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8189
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8190 > <HydrogenBondAcceptors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8191 12
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8192
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8193 > <SLogP>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8194 1.92
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8195
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8196 > <SMR>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8197 144.70
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8198
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8199 > <TPSA>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8200 210.74
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8201
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8202 > <Fsp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8203 0.90
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8204
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8205 > <Sp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8206 26
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8207
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8208 > <MolecularComplexity>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8209 55
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8210
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8211 $$$$
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8212 Desoxycortone
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8213 NPC 12051113412D
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8214
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8215 24 27 0 0 1 0 999 V2000
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8216 0.8476 1.4194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8217 0.9064 0.5965 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8218 0.1919 1.0090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8219 -0.5226 0.5965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8220 -0.5226 -0.2285 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f 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
parents:
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deepakjadmin
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8267 M END
73ae111cf86f Uploaded
deepakjadmin
parents:
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8268 > <Name>
73ae111cf86f Uploaded
deepakjadmin
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diff changeset
8269 Desoxycortone
73ae111cf86f Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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8272 C21H30O3
73ae111cf86f Uploaded
deepakjadmin
parents:
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8273
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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8275 330.46
73ae111cf86f Uploaded
deepakjadmin
parents:
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8276
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8278 330.2195
73ae111cf86f Uploaded
deepakjadmin
parents:
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8279
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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8282
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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8284 4
73ae111cf86f Uploaded
deepakjadmin
parents:
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8285
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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8287 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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8288
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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8290 340.87
73ae111cf86f Uploaded
deepakjadmin
parents:
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8291
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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8293 2
73ae111cf86f Uploaded
deepakjadmin
parents:
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8294
73ae111cf86f Uploaded
deepakjadmin
parents:
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8295 > <HydrogenBondDonors>
73ae111cf86f Uploaded
deepakjadmin
parents:
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8296 1
73ae111cf86f Uploaded
deepakjadmin
parents:
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8297
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8298 > <HydrogenBondAcceptors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8299 3
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8300
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8301 > <SLogP>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8302 3.98
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8303
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8305 92.78
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8306
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8308 54.37
73ae111cf86f Uploaded
deepakjadmin
parents:
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8309
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8311 0.81
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8312
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8314 17
73ae111cf86f Uploaded
deepakjadmin
parents:
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8315
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8316 > <MolecularComplexity>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8317 44
73ae111cf86f Uploaded
deepakjadmin
parents:
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8318
73ae111cf86f Uploaded
deepakjadmin
parents:
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8319 $$$$
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
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8321 NPC 12051113412D
73ae111cf86f Uploaded
deepakjadmin
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8322
73ae111cf86f Uploaded
deepakjadmin
parents:
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
parents:
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8380 20 24 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
parents:
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8384 24 28 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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8390 21 23 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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8393 17 33 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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8394 13 34 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
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8395 M END
73ae111cf86f Uploaded
deepakjadmin
parents:
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8396 > <Name>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8397 Hydroxyprogesterone caproate
73ae111cf86f Uploaded
deepakjadmin
parents:
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8398
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8400 C27H40O4
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8401
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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8403 428.60
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8404
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8406 428.2927
73ae111cf86f Uploaded
deepakjadmin
parents:
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8407
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8409 31
73ae111cf86f Uploaded
deepakjadmin
parents:
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8410
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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8412 4
73ae111cf86f Uploaded
deepakjadmin
parents:
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8413
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8415 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8416
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8418 450.82
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8419
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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8421 7
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8422
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8424 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8425
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8426 > <HydrogenBondAcceptors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8427 4
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8428
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8429 > <SLogP>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8430 6.26
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8431
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8432 > <SMR>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8433 120.87
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8434
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8435 > <TPSA>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8436 60.44
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8437
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8438 > <Fsp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8439 0.81
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8440
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8441 > <Sp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8442 22
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8443
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8444 > <MolecularComplexity>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8445 39
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8446
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8447 $$$$
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8448 Triclabendazole
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8449 NPC 12051113412D
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8450
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8451 21 23 0 0 0 0 999 V2000
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8452 3.5136 -0.2624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8453 3.1011 -0.9769 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8454 2.2761 -0.9769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8455 1.7912 -0.3094 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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8456 1.0066 -0.5644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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8464 -1.8513 1.9106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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8465 -2.5658 2.3231 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8466 -1.8513 1.0856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8467 -2.5658 0.6731 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8468 -0.4223 -1.3894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8469 -1.1368 -1.8019 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8470 0.2921 -1.8019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8471 1.0066 -1.3894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8472 1.7912 -1.6443 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8473 1 2 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8474 2 3 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8475 3 4 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8476 4 5 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8477 5 6 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8478 6 7 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8479 7 8 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8480 8 9 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8481 9 10 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8482 10 11 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8483 11 12 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8484 12 13 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8485 13 14 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8486 13 15 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8487 9 15 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8488 15 16 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8489 7 17 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8490 17 18 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8491 17 19 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8492 19 20 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8493 5 20 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8494 20 21 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8495 3 21 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8496 M END
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8497 > <Name>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8498 Triclabendazole
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8499
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8500 > <MolecularFormula>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8501 C14H9Cl3N2OS
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8502
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8503 > <MolecularWeight>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8504 359.66
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8505
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8506 > <ExactMass>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8507 357.9501
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8508
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8509 > <HeavyAtoms>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8510 21
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8511
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8512 > <Rings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8513 3
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8514
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8515 > <AromaticRings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8516 3
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8517
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8518 > <MolecularVolume>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8519 257.43
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8520
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8521 > <RotatableBonds>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8522 3
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8523
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8524 > <HydrogenBondDonors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8525 1
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8526
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8527 > <HydrogenBondAcceptors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8528 3
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8529
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8530 > <SLogP>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8531 5.88
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8532
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8533 > <SMR>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8534 89.35
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8535
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8536 > <TPSA>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8537 37.91
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8538
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8539 > <Fsp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8540 0.07
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8541
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8542 > <Sp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8543 1
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8544
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8545 > <MolecularComplexity>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8546 61
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8547
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8548 $$$$
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8549 Eprosartan
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8550 NPC 12051113412D
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8551
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8552 30 32 0 0 0 0 999 V2000
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8553 -4.7391 -3.8584 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8554 -5.5629 -3.8152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8555 -5.7765 -3.0183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8556 -5.0846 -2.5690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8557 -4.4434 -3.0882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8558 -2.0527 -2.4476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8559 -2.1818 -3.2624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8560 -1.4467 -3.6370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8561 -0.8634 -3.0536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8562 -1.2379 -2.3185 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8563 2.4321 -1.4107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8564 1.6082 -1.4539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8565 1.1589 -0.7620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8566 0.3351 -0.8052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8567 -0.0395 -1.5403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8568 0.4098 -2.2322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8569 1.2337 -2.1890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8570 2.8067 -0.6756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8573 -0.0485 -3.1827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8574 0.2471 -3.9529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8575 1.0620 -4.0819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8576 1.3576 -4.8521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8577 -2.6361 -1.8642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8578 -3.4330 -2.0777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8579 -4.0164 -1.4944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8580 -3.6465 -2.8746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8581 -4.8132 -1.7079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8583 1 2 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8584 15 16 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8585 3 4 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8586 16 17 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8587 17 12 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8588 7 8 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8589 11 18 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8590 8 9 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8591 11 19 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8592 9 10 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8593 15 20 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8594 20 10 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8595 10 6 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8596 9 21 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8597 5 1 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8598 21 22 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8599 6 7 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8600 22 23 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8601 11 12 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8602 23 24 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8603 6 25 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8604 12 13 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8605 25 26 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8606 4 5 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8607 26 27 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8608 13 14 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8609 26 28 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8610 2 3 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8611 27 29 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8612 14 15 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8613 27 30 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8614 28 5 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8615 M END
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8616 > <Name>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8617 Eprosartan
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8618
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8619 > <MolecularFormula>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8620 C23H24N2O4S
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8621
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8622 > <MolecularWeight>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8623 424.51
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8624
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8625 > <ExactMass>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8626 424.1457
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8627
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8628 > <HeavyAtoms>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8629 30
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8630
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8631 > <Rings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8632 3
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8633
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8634 > <AromaticRings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8635 3
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8636
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8637 > <MolecularVolume>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8638 385.95
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8639
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8640 > <RotatableBonds>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8641 10
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8642
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8643 > <HydrogenBondDonors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8644 2
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8645
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8646 > <HydrogenBondAcceptors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8647 6
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8648
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8649 > <SLogP>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8650 4.74
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8651
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8652 > <SMR>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8653 116.98
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8654
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8655 > <TPSA>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8656 92.42
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8657
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8658 > <Fsp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8659 0.26
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8660
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8661 > <Sp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8662 6
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8663
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8664 > <MolecularComplexity>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8665 58
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8666
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8667 $$$$
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8668 Nifurfoline
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8669 NPC 12051113412D
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8670
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8671 24 26 0 0 0 0 999 V2000
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8672 6.2729 -0.4099 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8673 5.5585 -0.8224 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8674 4.8440 -0.4099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8675 5.5585 -1.6474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8676 6.2259 -2.1323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8677 5.9710 -2.9169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8678 5.1460 -2.9169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8679 4.8910 -2.1323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8680 4.6611 -3.5843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8682 3.3556 -4.1655 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8683 3.6106 -4.9502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8684 2.9431 -5.4351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8685 2.9431 -6.2601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8686 2.2757 -4.9502 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8687 1.4911 -5.2051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8688 0.8780 -4.6531 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8689 0.0934 -4.9080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8690 -0.5197 -4.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8691 -0.3482 -3.5490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8692 0.4364 -3.2941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8693 1.0495 -3.8461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8694 2.5306 -4.1655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8695 2.0457 -3.4981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8696 1 2 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8697 2 3 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8698 2 4 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8699 4 5 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8700 5 6 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8701 6 7 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8702 7 8 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8703 4 8 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8704 7 9 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8705 9 10 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8706 10 11 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8707 11 12 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8708 12 13 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8709 13 14 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8710 13 15 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8711 15 16 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8712 16 17 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8713 17 18 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8714 18 19 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8715 19 20 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8716 20 21 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8717 21 22 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8718 17 22 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8719 15 23 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8720 11 23 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8721 23 24 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8722 M CHG 2 1 -1 2 1
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8723 M END
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8724 > <Name>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8725 Nifurfoline
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8726
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8727 > <MolecularFormula>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8728 C13H15N5O6
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8729
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8730 > <MolecularWeight>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8731 337.29
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8732
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8733 > <ExactMass>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8734 337.1022
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8735
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8736 > <HeavyAtoms>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8737 24
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8738
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8739 > <Rings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8740 3
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8741
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8742 > <AromaticRings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8743 1
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8744
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8745 > <MolecularVolume>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8746 277.38
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8747
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8748 > <RotatableBonds>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8749 5
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8750
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8751 > <HydrogenBondDonors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8752 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8753
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8754 > <HydrogenBondAcceptors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8755 11
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8756
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8757 > <SLogP>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8758 1.50
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8759
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8760 > <SMR>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8761 81.61
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8762
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8763 > <TPSA>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8764 123.80
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8765
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8766 > <Fsp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8767 0.46
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8768
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8769 > <Sp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8770 6
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8771
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8772 > <MolecularComplexity>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8773 74
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8774
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8775 $$$$
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8776 Clometocillin
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8777 NPC 12051113412D
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8778
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8779 28 30 0 0 0 0 999 V2000
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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diff changeset
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73ae111cf86f Uploaded
deepakjadmin
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deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f 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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parents:
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parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
diff changeset
8837 2 1 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8838 M END
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8839 > <Name>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8840 Clometocillin
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8841
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8842 > <MolecularFormula>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8843 C17H18Cl2N2O5S
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8844
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8845 > <MolecularWeight>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8846 433.31
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8847
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8848 > <ExactMass>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8849 432.0313
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8850
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8851 > <HeavyAtoms>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8852 27
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8853
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8854 > <Rings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8855 3
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8856
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8857 > <AromaticRings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8858 1
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8859
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8860 > <MolecularVolume>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8861 353.72
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8862
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8863 > <RotatableBonds>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8864 5
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8865
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8866 > <HydrogenBondDonors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8867 2
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8868
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8869 > <HydrogenBondAcceptors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8870 7
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8871
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8872 > <SLogP>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8873 3.46
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8874
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8875 > <SMR>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8876 103.92
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8877
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8878 > <TPSA>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8879 95.94
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8880
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8881 > <Fsp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8882 0.47
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8883
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8884 > <Sp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8885 8
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8886
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8887 > <MolecularComplexity>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8888 66
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8889
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8890 $$$$
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8891 Hydrocortamate
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8892 NPC 12051113412D
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8893
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8894 37 40 0 0 0 0 999 V2000
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8895 2.5079 -0.7989 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8896 2.5079 -1.6193 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8897 3.3021 -0.5463 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8898 1.7959 -0.3921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8899 2.5046 0.0379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8900 1.7959 -2.0360 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8901 3.3021 -1.8820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8902 3.7909 -1.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8903 3.2955 0.1396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8904 4.2045 -0.5331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8905 1.0935 -0.7989 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8906 1.0935 -1.6193 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8907 1.7959 -2.8664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8908 3.8665 0.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8909 2.6358 0.6876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8910 0.3684 -0.3921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8911 0.3684 -2.0360 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8912 1.0935 -3.2864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8913 3.8665 1.2454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8914 0.3684 -2.8664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8915 -0.3471 -1.6193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8916 0.3684 -1.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8917 4.6147 1.5802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8918 -0.3471 -3.2864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8919 -1.0591 -2.0360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8920 5.2513 1.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8921 4.6147 2.1970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8922 -1.0591 -2.8664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8923 5.9470 1.5802 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8924 -1.7779 -3.2864 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8925 6.5836 1.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8926 5.9470 2.2561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8927 7.2662 1.5474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8928 6.6131 2.6270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8929 1.0865 -2.4029 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8930 1.7884 -1.2054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8931 2.5020 -2.4029 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8932 1 4 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8933 1 5 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8934 2 6 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8935 2 7 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8936 3 8 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8937 3 9 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8938 3 10 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8939 4 11 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8940 6 12 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8941 6 13 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8942 9 14 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8943 9 15 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8944 11 16 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8945 12 17 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8946 13 18 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8947 14 19 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8948 17 20 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8949 17 21 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8950 17 22 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8951 19 23 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8952 20 24 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8953 21 25 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8954 23 26 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8955 23 27 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8956 24 28 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8957 26 29 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8958 28 30 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8959 29 31 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8960 29 32 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8961 31 33 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8962 32 34 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8963 7 8 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8964 11 12 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8965 18 20 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8966 25 28 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8967 12 35 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8968 6 36 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8969 1 2 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8970 2 37 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8971 1 3 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8972 M END
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8973 > <Name>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8974 Hydrocortamate
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8975
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8976 > <MolecularFormula>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8977 C27H41NO6
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8978
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8979 > <MolecularWeight>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8980 475.62
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8981
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8982 > <ExactMass>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8983 475.2934
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8984
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8985 > <HeavyAtoms>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8986 34
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8987
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8988 > <Rings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8989 4
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8990
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8991 > <AromaticRings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8992 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8993
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8994 > <MolecularVolume>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8995 479.40
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8996
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8997 > <RotatableBonds>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8998 8
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8999
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9000 > <HydrogenBondDonors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9001 2
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9002
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9003 > <HydrogenBondAcceptors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9004 7
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9005
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9006 > <SLogP>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9007 4.39
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9008
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9009 > <SMR>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9010 129.79
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9011
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9012 > <TPSA>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9013 104.14
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9014
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9015 > <Fsp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9016 0.81
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9017
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9018 > <Sp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9019 22
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9020
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9021 > <MolecularComplexity>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9022 59
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9023
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9024 $$$$
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9025 Medrysone
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9026 NPC 12051113412D
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9027
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9028 28 31 0 0 0 0 999 V2000
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9029 -0.3301 -0.0654 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9030 0.3728 -0.4781 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9031 -1.0444 -0.4781 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9032 -0.3301 0.7570 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9033 1.0843 -0.0654 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9034 0.3728 -1.3034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9035 -1.0444 -1.3034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9036 -1.7617 -0.0057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9037 -1.0444 0.3443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9038 0.3728 1.1696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9039 -1.0444 1.1696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9040 1.0843 0.7570 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9041 1.8783 -0.3159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9042 -0.3301 -1.7161 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9043 -1.7617 -1.7588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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9087 1 28 1 6 0 0 0
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deepakjadmin
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diff changeset
9088 M END
73ae111cf86f Uploaded
deepakjadmin
parents:
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9089 > <Name>
73ae111cf86f Uploaded
deepakjadmin
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diff changeset
9090 Medrysone
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9091
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9092 > <MolecularFormula>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9093 C22H32O3
73ae111cf86f Uploaded
deepakjadmin
parents:
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9094
73ae111cf86f Uploaded
deepakjadmin
parents:
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9095 > <MolecularWeight>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9096 344.49
73ae111cf86f Uploaded
deepakjadmin
parents:
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9097
73ae111cf86f Uploaded
deepakjadmin
parents:
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9098 > <ExactMass>
73ae111cf86f Uploaded
deepakjadmin
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9099 344.2351
73ae111cf86f Uploaded
deepakjadmin
parents:
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9100
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9101 > <HeavyAtoms>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9102 25
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9103
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9104 > <Rings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9105 4
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9106
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9107 > <AromaticRings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9108 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9109
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9110 > <MolecularVolume>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9111 358.17
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9112
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9113 > <RotatableBonds>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9114 1
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9115
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9116 > <HydrogenBondDonors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9117 1
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9118
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9119 > <HydrogenBondAcceptors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9120 3
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9121
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9122 > <SLogP>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9123 4.23
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9124
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9125 > <SMR>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9126 97.33
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9127
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9129 54.37
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9130
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9131 > <Fsp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9132 0.82
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9133
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9134 > <Sp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9135 18
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9136
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9137 > <MolecularComplexity>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9138 40
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9139
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9140 $$$$
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9141 Desoxycorticosterone acetate
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9142 NPC 12051113412D
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9143
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9144 30 33 0 0 1 0 999 V2000
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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9184 10 11 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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9186 12 13 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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9195 15 21 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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9203 11 26 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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9204 26 27 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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9206 12 29 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9207 11 30 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9208 M END
73ae111cf86f Uploaded
deepakjadmin
parents:
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9209 > <Name>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9210 Desoxycorticosterone acetate
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9211
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9212 > <MolecularFormula>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9213 C23H32O4
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9214
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9215 > <MolecularWeight>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9216 372.50
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9217
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9218 > <ExactMass>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9219 372.2301
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9220
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9222 27
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9223
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9224 > <Rings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9225 4
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9226
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9228 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9229
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9230 > <MolecularVolume>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9231 381.62
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9232
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9233 > <RotatableBonds>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9234 4
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9235
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9236 > <HydrogenBondDonors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9237 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9238
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9239 > <HydrogenBondAcceptors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9240 4
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9241
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9242 > <SLogP>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9243 4.55
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9244
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9245 > <SMR>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9246 102.33
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9247
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9248 > <TPSA>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9249 60.44
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9250
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9251 > <Fsp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9252 0.78
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9253
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9254 > <Sp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9255 18
73ae111cf86f Uploaded
deepakjadmin
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diff changeset
9256
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9258 40
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9259
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9260 $$$$
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9262 NPC 12051113412D
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
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diff changeset
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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diff changeset
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deepakjadmin
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deepakjadmin
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deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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deepakjadmin
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deepakjadmin
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73ae111cf86f 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
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:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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9335 17 34 1 1 0 0 0
73ae111cf86f 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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9343 22 38 1 1 0 0 0
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deepakjadmin
parents:
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deepakjadmin
parents:
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9345 29 39 1 6 0 0 0
73ae111cf86f 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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9350 20 22 1 0 0 0 0
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deepakjadmin
parents:
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deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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9355 43 44 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
diff changeset
9357 M END
73ae111cf86f Uploaded
deepakjadmin
parents:
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9358 > <Name>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9359 Sitogluside
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9360
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9362 C35H60O6
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9363
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9364 > <MolecularWeight>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9365 576.85
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9366
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9368 576.4390
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9369
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9371 41
73ae111cf86f Uploaded
deepakjadmin
parents:
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9372
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
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9374 5
73ae111cf86f Uploaded
deepakjadmin
parents:
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9375
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9377 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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9378
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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9381
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
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9383 9
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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9386 4
73ae111cf86f Uploaded
deepakjadmin
parents:
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9387
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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9389 6
73ae111cf86f Uploaded
deepakjadmin
parents:
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9390
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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9393
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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9396
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9399
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9402
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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9404 33
73ae111cf86f Uploaded
deepakjadmin
parents:
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9405
73ae111cf86f Uploaded
deepakjadmin
parents:
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9406 > <MolecularComplexity>
73ae111cf86f Uploaded
deepakjadmin
parents:
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9407 53
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9408
73ae111cf86f Uploaded
deepakjadmin
parents:
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9409 $$$$
73ae111cf86f Uploaded
deepakjadmin
parents:
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9410 Quingestrone
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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9412
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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diff changeset
9480 M END
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9483
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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9485 C26H38O2
73ae111cf86f Uploaded
deepakjadmin
parents:
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9486
73ae111cf86f Uploaded
deepakjadmin
parents:
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9487 > <MolecularWeight>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9488 382.58
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9489
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9491 382.2872
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9492
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9495
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9497 5
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9498
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9500 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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9501
73ae111cf86f Uploaded
deepakjadmin
parents:
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9502 > <MolecularVolume>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9503 406.22
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9504
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9506 3
73ae111cf86f Uploaded
deepakjadmin
parents:
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9507
73ae111cf86f Uploaded
deepakjadmin
parents:
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9508 > <HydrogenBondDonors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9509 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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9510
73ae111cf86f Uploaded
deepakjadmin
parents:
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9511 > <HydrogenBondAcceptors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9512 2
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9513
73ae111cf86f Uploaded
deepakjadmin
parents:
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9514 > <SLogP>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9515 6.89
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9516
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9517 > <SMR>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9518 113.19
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9519
73ae111cf86f Uploaded
deepakjadmin
parents:
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9520 > <TPSA>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9521 26.30
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9522
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9524 0.81
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9525
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9526 > <Sp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9527 21
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9528
73ae111cf86f Uploaded
deepakjadmin
parents:
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9529 > <MolecularComplexity>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9530 36
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9531
73ae111cf86f Uploaded
deepakjadmin
parents:
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9532 $$$$
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9534 NPC 12051113412D
73ae111cf86f Uploaded
deepakjadmin
parents:
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9535
73ae111cf86f 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
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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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
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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
parents:
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deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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9584 9 15 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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9585 15 16 1 1 0 0 0
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deepakjadmin
parents:
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9586 15 17 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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9587 17 18 1 0 0 0 0
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deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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9589 8 19 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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9591 3 20 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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9592 5 20 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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9593 20 21 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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9594 1 22 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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9595 13 23 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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9596 11 24 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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9597 18 25 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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9599 19 27 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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9600 29 30 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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9601 29 31 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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9602 28 29 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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9603 14 28 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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9604 8 32 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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9605 9 33 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9606 M END
73ae111cf86f Uploaded
deepakjadmin
parents:
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9607 > <Name>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9608 Clocortolone acetate
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9609
73ae111cf86f Uploaded
deepakjadmin
parents:
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9610 > <MolecularFormula>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9611 C24H30ClFO5
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9612
73ae111cf86f Uploaded
deepakjadmin
parents:
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9613 > <MolecularWeight>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9614 452.94
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9615
73ae111cf86f Uploaded
deepakjadmin
parents:
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9616 > <ExactMass>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9617 452.1766
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9618
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9620 31
73ae111cf86f Uploaded
deepakjadmin
parents:
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9621
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9623 4
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9624
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9626 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9627
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9629 426.35
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9630
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9632 4
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9633
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9634 > <HydrogenBondDonors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9635 1
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9636
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9637 > <HydrogenBondAcceptors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9638 5
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9639
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9640 > <SLogP>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9641 4.71
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9642
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9643 > <SMR>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9644 115.08
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9645
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9646 > <TPSA>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9647 80.67
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9648
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9649 > <Fsp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9650 0.71
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9651
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9652 > <Sp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9653 17
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9654
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9655 > <MolecularComplexity>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9656 48
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9657
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9658 $$$$
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9659 Zorubicin
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9660 NPC 12051113412D
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9661
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9662 48 53 0 0 0 0 999 V2000
73ae111cf86f Uploaded
deepakjadmin
parents:
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deepakjadmin
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deepakjadmin
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9912 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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9921
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deepakjadmin
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73ae111cf86f Uploaded
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deepakjadmin
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9927
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deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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9930
73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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9932 3
73ae111cf86f Uploaded
deepakjadmin
parents:
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9933
73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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9935 552.37
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deepakjadmin
parents:
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deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
parents:
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9938 9
73ae111cf86f Uploaded
deepakjadmin
parents:
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9939
73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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9944 13
73ae111cf86f Uploaded
deepakjadmin
parents:
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9945
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
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deepakjadmin
parents:
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9948
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
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deepakjadmin
parents:
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9951
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deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
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deepakjadmin
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9954
73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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9957
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deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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deepakjadmin
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9960
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deepakjadmin
parents:
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deepakjadmin
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9962 69
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deepakjadmin
parents:
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9963
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deepakjadmin
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9964 $$$$
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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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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10038 M END
73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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10040 Mexrenoate
73ae111cf86f Uploaded
deepakjadmin
parents:
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10041
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
parents:
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10044
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deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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10046 418.52
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deepakjadmin
parents:
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10047
73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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deepakjadmin
parents:
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deepakjadmin
parents:
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
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10055 4
73ae111cf86f Uploaded
deepakjadmin
parents:
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10056
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deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
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10058 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10059
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10060 > <MolecularVolume>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10061 416.50
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10062
73ae111cf86f Uploaded
deepakjadmin
parents:
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10063 > <RotatableBonds>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10064 5
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10065
73ae111cf86f Uploaded
deepakjadmin
parents:
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10066 > <HydrogenBondDonors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10067 2
73ae111cf86f Uploaded
deepakjadmin
parents:
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10068
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10069 > <HydrogenBondAcceptors>
73ae111cf86f Uploaded
deepakjadmin
parents:
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10070 6
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10071
73ae111cf86f Uploaded
deepakjadmin
parents:
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10072 > <SLogP>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10073 3.80
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10074
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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10076 109.93
73ae111cf86f Uploaded
deepakjadmin
parents:
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10077
73ae111cf86f Uploaded
deepakjadmin
parents:
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10078 > <TPSA>
73ae111cf86f Uploaded
deepakjadmin
parents:
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10079 100.90
73ae111cf86f Uploaded
deepakjadmin
parents:
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10080
73ae111cf86f Uploaded
deepakjadmin
parents:
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10081 > <Fsp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
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10082 0.79
73ae111cf86f Uploaded
deepakjadmin
parents:
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10083
73ae111cf86f Uploaded
deepakjadmin
parents:
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10084 > <Sp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
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10085 19
73ae111cf86f Uploaded
deepakjadmin
parents:
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10086
73ae111cf86f Uploaded
deepakjadmin
parents:
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10087 > <MolecularComplexity>
73ae111cf86f Uploaded
deepakjadmin
parents:
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10088 45
73ae111cf86f Uploaded
deepakjadmin
parents:
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10089
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
parents:
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10092 NPC 12051113412D
73ae111cf86f Uploaded
deepakjadmin
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10093
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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10134 11 12 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
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10135 6 12 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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10136 11 13 1 0 0 0 0
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deepakjadmin
parents:
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10137 8 13 1 0 0 0 0
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deepakjadmin
parents:
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10138 13 14 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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10144 18 19 2 0 0 0 0
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deepakjadmin
parents:
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10145 19 20 1 0 0 0 0
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deepakjadmin
parents:
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10146 20 21 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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10147 21 22 1 0 0 0 0
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deepakjadmin
parents:
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10148 22 23 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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10149 18 23 1 0 0 0 0
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deepakjadmin
parents:
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10150 2 24 1 0 0 0 0
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deepakjadmin
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deepakjadmin
parents:
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deepakjadmin
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10153 26 27 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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10156 24 29 1 0 0 0 0
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deepakjadmin
parents:
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10157 M CHG 1 13 1
73ae111cf86f Uploaded
deepakjadmin
parents:
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10158 M END
73ae111cf86f Uploaded
deepakjadmin
parents:
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10159 > <Name>
73ae111cf86f Uploaded
deepakjadmin
parents:
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10160 Trospium
73ae111cf86f Uploaded
deepakjadmin
parents:
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10161
73ae111cf86f Uploaded
deepakjadmin
parents:
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10162 > <MolecularFormula>
73ae111cf86f Uploaded
deepakjadmin
parents:
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10163 C25H30NO3+
73ae111cf86f Uploaded
deepakjadmin
parents:
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10164
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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10166 392.51
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10167
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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10170
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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10172 29
73ae111cf86f Uploaded
deepakjadmin
parents:
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10173
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10174 > <Rings>
73ae111cf86f Uploaded
deepakjadmin
parents:
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10175 5
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10176
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10178 2
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10179
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
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10181 377.67
73ae111cf86f Uploaded
deepakjadmin
parents:
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10182
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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10184 5
73ae111cf86f Uploaded
deepakjadmin
parents:
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10185
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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10187 1
73ae111cf86f Uploaded
deepakjadmin
parents:
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10188
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10190 4
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10191
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
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10193 5.20
73ae111cf86f Uploaded
deepakjadmin
parents:
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10194
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
parents:
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10197
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10200
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
parents:
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10203
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
parents:
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10206
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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10209
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10262 16 17 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10263 17 18 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10264 18 19 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10265 13 19 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10266 19 20 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10267 20 21 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10268 21 22 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10269 22 23 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10270 23 24 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10271 24 25 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10272 24 26 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10273 26 27 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10274 27 28 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10275 27 29 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10276 22 29 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10277 29 30 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10278 M END
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10279 > <Name>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10280 Calcipotriol
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10281
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10282 > <MolecularFormula>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10283 C27H40O3
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10284
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10285 > <MolecularWeight>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10286 412.60
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10287
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10288 > <ExactMass>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10289 412.2977
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10290
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10291 > <HeavyAtoms>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10292 30
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10293
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10294 > <Rings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10295 4
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10296
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10297 > <AromaticRings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10298 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10299
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10300 > <MolecularVolume>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10301 442.03
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10302
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10303 > <RotatableBonds>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10304 5
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10305
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10306 > <HydrogenBondDonors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10307 3
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10308
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10309 > <HydrogenBondAcceptors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10310 3
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10311
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10312 > <SLogP>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10313 5.95
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10314
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10315 > <SMR>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10316 123.30
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10317
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10318 > <TPSA>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10319 60.69
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10320
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10321 > <Fsp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10322 0.70
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10323
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10324 > <Sp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10325 19
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10326
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10327 > <MolecularComplexity>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10328 42
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10329
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10330 $$$$
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10331 Nandrolone decanoate
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10332 NPC 12051113412D
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10333
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10334 35 38 0 0 0 0 999 V2000
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10335 3.5053 -0.5753 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10336 2.8817 -1.0091 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10337 3.5417 0.1431 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10338 4.3914 -0.8487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10339 2.1853 -0.6519 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10340 2.8817 -1.8442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10341 2.8598 0.5114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10342 4.3622 0.5114 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10343 3.3301 1.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10344 4.8690 -0.1267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10345 1.4705 -1.0638 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10346 2.1853 0.1286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10347 2.2071 -2.2489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10348 4.3248 1.4297 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10349 1.4851 -1.8589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10350 0.7705 -0.6811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10351 0.7960 -2.2672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10352 0.0776 -1.0930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10353 0.0776 -1.8806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10354 -0.6225 -2.2927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10355 4.0230 -1.5233 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10356 2.8817 -0.0465 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10357 2.1853 -1.6874 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10358 1.4705 0.0228 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10359 5.1156 1.8902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10360 5.9086 1.4363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10361 6.7017 1.8947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10362 7.4948 1.4408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10363 8.2879 1.8990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10364 9.0810 1.4452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10365 9.8741 1.9035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10366 10.6672 1.4496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10367 11.4603 1.9079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10368 12.2534 1.4540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10369 5.1122 2.7626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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10370 5 12 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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10372 8 14 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10373 11 15 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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10374 11 16 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10375 15 17 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10376 16 18 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10377 17 19 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10378 19 20 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10379 7 12 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10380 8 10 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10381 13 15 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10382 18 19 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10383 1 21 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10384 2 22 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10385 5 23 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10386 11 24 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10387 14 25 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10388 1 2 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10389 25 26 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10390 1 3 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10391 26 27 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10392 1 4 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10393 27 28 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10394 2 5 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10395 28 29 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10396 2 6 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10397 29 30 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10398 3 7 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10399 30 31 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10400 3 8 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10401 31 32 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10402 3 9 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10403 32 33 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10404 4 10 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10405 33 34 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10406 5 11 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10407 25 35 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10408 M END
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10409 > <Name>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10410 Nandrolone decanoate
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10411
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10412 > <MolecularFormula>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10413 C28H44O3
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10414
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10415 > <MolecularWeight>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10416 428.65
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10417
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10418 > <ExactMass>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10419 428.3290
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10420
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10421 > <HeavyAtoms>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10422 31
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10423
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10424 > <Rings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10425 4
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10426
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10427 > <AromaticRings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10428 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10429
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10430 > <MolecularVolume>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10431 461.97
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10432
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10433 > <RotatableBonds>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10434 10
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10435
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10436 > <HydrogenBondDonors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10437 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10438
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10439 > <HydrogenBondAcceptors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10440 3
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10441
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10442 > <SLogP>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10443 7.47
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10444
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10445 > <SMR>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10446 125.10
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10447
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10448 > <TPSA>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10449 43.37
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10450
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10451 > <Fsp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10452 0.86
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10453
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10454 > <Sp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10455 24
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10456
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10457 > <MolecularComplexity>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10458 38
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10459
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10460 $$$$
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10461 Estradiol valerate
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10462 NPC 12051113412D
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10463
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10464 29 32 0 0 0 0 999 V2000
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10465 0.2882 -0.5662 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10466 -0.4151 -0.9743 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10467 0.2882 0.2607 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10468 1.0704 -0.8235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10469 -1.1390 -0.5662 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10470 -0.4151 -1.8012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10471 1.0704 0.5146 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10472 -0.4151 0.6588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
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10676
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
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parents:
diff changeset
10682
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10683 > <Sp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10684 3
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10685
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10686 > <MolecularComplexity>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10687 59
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10688
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10689 $$$$
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10690 Dimoxaprost
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10691 NPC 12051113412D
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10692
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10693 27 27 0 0 0 0 999 V2000
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10694 0.3875 -3.6084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10695 1.2125 -3.6084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10696 1.4693 -2.8242 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10697 0.8000 -2.3375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10698 0.1349 -2.8242 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10699 1.6167 -4.3208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10700 -0.5833 -2.4083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10701 2.1792 -2.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10702 0.7917 -1.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10703 0.0750 -1.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10712 0.7833 0.1417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10714 3.7167 -2.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10715 4.4292 -2.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10716 5.1417 -2.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10717 5.8542 -2.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10718 6.5667 -2.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10719 6.5625 -3.6333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10720 7.2792 -2.3917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10721 13 14 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10722 5 7 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10723 14 15 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10724 2 3 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10725 15 16 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10726 3 8 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10727 12 17 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10728 3 4 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10729 12 18 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10730 4 9 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10731 11 19 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10732 4 5 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10733 8 20 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10734 9 10 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10735 20 21 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10736 5 1 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10737 21 22 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10738 10 11 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10739 22 23 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10740 1 2 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10741 23 24 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10742 11 12 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10743 24 25 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10744 2 6 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10745 25 26 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10746 12 13 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10747 25 27 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10748 M END
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10749 > <Name>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10750 Dimoxaprost
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10751
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10752 > <MolecularFormula>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10753 C21H34O6
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10754
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10755 > <MolecularWeight>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10756 382.49
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10757
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10758 > <ExactMass>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10759 382.2355
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10760
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10761 > <HeavyAtoms>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10762 27
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10763
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10764 > <Rings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10765 1
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10766
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10767 > <AromaticRings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10768 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10769
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10770 > <MolecularVolume>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10771 401.68
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10772
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10773 > <RotatableBonds>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10774 12
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10775
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10776 > <HydrogenBondDonors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10777 3
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10778
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10779 > <HydrogenBondAcceptors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10780 6
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10781
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10782 > <SLogP>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10783 3.88
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10784
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10785 > <SMR>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10786 105.28
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10787
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10788 > <TPSA>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10789 104.06
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10790
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10791 > <Fsp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10792 0.71
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10793
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10794 > <Sp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10795 15
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10796
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10797 > <MolecularComplexity>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10798 44
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10799
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10800 $$$$
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10801 Moxestrol
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10802 NPC 12051113412D
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10803
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10804 27 30 0 0 0 0 999 V2000
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10805 4.0168 -4.7851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10806 4.0156 -5.6101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10820 3.3022 -6.0206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10821 5.4462 -3.1284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10822 7.5824 -2.7331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10824 9.1956 -3.1293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10834 13 11 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10835 11 12 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10836 2 3 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10837 3 6 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10838 1 2 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10839 5 9 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10840 6 7 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10841 7 8 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10842 2 16 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10843 8 10 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10844 12 17 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10845 9 10 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10846 13 18 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10847 5 4 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10848 15 19 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10849 4 1 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10850 15 20 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10851 5 6 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10852 20 21 3 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10853 17 22 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10854 10 23 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10855 14 24 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10856 9 25 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10857 14 26 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10858 13 14 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10859 15 13 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10860 26 27 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10861 15 27 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10862 M END
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10863 > <Name>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10864 Moxestrol
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10865
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10866 > <MolecularFormula>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10867 C21H26O3
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10868
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10869 > <MolecularWeight>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10870 326.43
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10871
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10872 > <ExactMass>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10873 326.1882
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10874
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10875 > <HeavyAtoms>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10876 24
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10877
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10878 > <Rings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10879 4
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10880
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10881 > <AromaticRings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10882 1
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10883
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10884 > <MolecularVolume>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10885 324.69
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10886
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10887 > <RotatableBonds>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10888 1
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10889
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10890 > <HydrogenBondDonors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10891 2
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10892
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10893 > <HydrogenBondAcceptors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10894 3
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10895
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10896 > <SLogP>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10897 3.81
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10898
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10899 > <SMR>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10900 93.71
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10901
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10902 > <TPSA>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10903 49.69
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10904
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10905 > <Fsp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10906 0.62
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10907
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10908 > <Sp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10909 13
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10910
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10911 > <MolecularComplexity>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10912 45
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10913
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10914 $$$$
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10915 Piriqualone
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10916 NPC 12051113412D
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10917
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10941 6.1849 0.5697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10942 6.1748 1.3974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10943 5.4486 1.8015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10944 4.7413 1.3773 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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10945 5 6 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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10946 12 13 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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10947 1 2 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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10948 13 14 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10949 6 7 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10950 14 15 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10951 3 4 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10952 15 16 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10953 7 8 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10954 16 17 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10955 17 12 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10956 17 19 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10957 4 6 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10958 9 18 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10959 8 9 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10960 5 1 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10961 18 20 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10962 9 10 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10963 20 21 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10964 10 5 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10965 21 22 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10966 22 23 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10967 7 11 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10968 23 24 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10969 2 3 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10970 24 25 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10971 8 12 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10972 25 26 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10973 26 21 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10974 M END
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10975 > <Name>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10976 Piriqualone
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10977
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10978 > <MolecularFormula>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10979 C22H17N3O
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10980
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10981 > <MolecularWeight>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10982 339.39
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10983
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10984 > <ExactMass>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10985 339.1372
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10986
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10987 > <HeavyAtoms>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10988 26
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10989
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10990 > <Rings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10991 4
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10992
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10993 > <AromaticRings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10994 4
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10995
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10996 > <MolecularVolume>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10997 306.23
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10998
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10999 > <RotatableBonds>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11000 3
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11001
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11002 > <HydrogenBondDonors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11003 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11004
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11005 > <HydrogenBondAcceptors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11006 4
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11007
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11008 > <SLogP>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11009 5.16
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11010
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11011 > <SMR>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11012 105.35
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11013
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11015 47.78
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11016
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11017 > <Fsp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11018 0.05
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11019
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11020 > <Sp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11021 1
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11022
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11023 > <MolecularComplexity>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11024 52
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11025
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11026 $$$$
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11027 Phenazocine
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11028 NPC 12051113412D
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11029
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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11058 4 5 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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11059 5 6 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11060 6 7 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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11061 7 8 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11062 8 9 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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11063 8 10 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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11064 10 11 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11065 5 11 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11066 11 12 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11067 2 12 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11068 12 13 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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11069 12 14 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11070 14 15 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11072 3 16 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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11077 20 21 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11079 22 23 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11080 23 24 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11081 19 24 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11082 M END
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11083 > <Name>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11084 Phenazocine
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11085
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11086 > <MolecularFormula>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11087 C22H27NO
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11088
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11089 > <MolecularWeight>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11090 321.46
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11091
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11092 > <ExactMass>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11093 321.2093
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11094
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11095 > <HeavyAtoms>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11096 24
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11097
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11098 > <Rings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11099 4
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11100
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11101 > <AromaticRings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11102 2
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11103
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11104 > <MolecularVolume>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11105 321.87
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11106
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11107 > <RotatableBonds>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11108 3
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11109
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11110 > <HydrogenBondDonors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11111 1
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11112
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11113 > <HydrogenBondAcceptors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11114 2
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11115
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11116 > <SLogP>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11117 5.02
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11118
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11119 > <SMR>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11120 99.94
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11121
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11122 > <TPSA>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11123 23.47
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11124
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11125 > <Fsp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11126 0.45
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11127
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11128 > <Sp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11129 10
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11130
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11131 > <MolecularComplexity>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11132 54
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11133
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11134 $$$$
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11135 Carsatrin
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11136 NPC 12051113412D
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11137
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11138 35 39 0 0 0 0 999 V2000
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11139 -1.5111 -4.0189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11140 -0.7967 -3.6064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11141 -0.7967 -5.2564 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11142 -0.0822 -4.8439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11143 -0.0822 -4.0189 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11144 -1.5111 -4.8439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11145 -2.2958 -5.0989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11146 -2.7807 -4.4314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11147 -2.2958 -3.7640 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11148 0.6323 2.1686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11149 0.6323 1.3436 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11150 1.3467 2.5811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11151 -0.0822 2.5811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11152 -0.0822 0.9311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11153 1.3467 0.9311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11154 2.0612 2.1686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11155 1.3467 3.4061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11156 -0.0822 3.4061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11157 -0.7967 2.1686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11158 -0.0822 0.1061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11159 1.3467 0.1061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11160 2.7757 2.5811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11161 2.0612 3.8186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11162 -0.7967 3.8186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11163 -1.5111 2.5811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11164 0.6323 -0.3064 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11165 2.7757 3.4061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11166 -1.5111 3.4061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11167 0.6323 -1.1314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11168 3.4902 3.8186 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11169 -2.2256 3.8186 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11170 -0.0822 -1.5439 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11171 -0.0822 -2.3689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11172 -0.7967 -1.1314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11173 -0.7967 -2.7814 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11174 5 2 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11175 3 4 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11176 1 6 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11177 6 7 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11178 7 8 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11179 8 9 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11180 9 1 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11181 2 1 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11182 4 5 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11183 6 3 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11184 10 11 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11185 10 12 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11186 10 13 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11187 11 14 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11188 11 15 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11189 12 16 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11190 12 17 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11191 13 18 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11192 13 19 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11193 14 20 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11194 15 21 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11195 16 22 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11196 17 23 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11197 18 24 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11198 19 25 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11199 20 26 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11200 22 27 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11201 24 28 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11202 26 29 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11203 27 30 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11204 28 31 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11205 29 32 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11206 32 33 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11207 32 34 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11208 33 35 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11209 21 26 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11210 23 27 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11211 25 28 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11212 35 2 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11213 M END
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11214 > <Name>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11215 Carsatrin
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11216
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11217 > <MolecularFormula>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11218 C25H26F2N6OS
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11219
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11220 > <MolecularWeight>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11221 496.58
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11222
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11223 > <ExactMass>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11224 496.1857
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11225
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11226 > <HeavyAtoms>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11227 35
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11228
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11229 > <Rings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11230 5
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11231
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11232 > <AromaticRings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11233 4
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11234
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11235 > <MolecularVolume>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11236 414.70
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11237
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11238 > <RotatableBonds>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11239 8
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11240
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11241 > <HydrogenBondDonors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11242 2
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11243
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11244 > <HydrogenBondAcceptors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11245 7
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11246
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11247 > <SLogP>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11248 5.33
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11249
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11250 > <SMR>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11251 134.45
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11252
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11253 > <TPSA>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11254 81.17
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11255
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11256 > <Fsp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11257 0.32
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11258
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11259 > <Sp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11260 8
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11261
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11262 > <MolecularComplexity>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11263 69
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11264
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11265 $$$$
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11266 Hydrocortisone cypionate
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11267 NPC 12051113412D
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11268
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11269 35 39 0 0 1 0 999 V2000
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11270 4.0984 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11271 3.5399 0.3219 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11272 4.3218 0.5851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11273 4.4849 1.3938 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11274 5.2668 1.6569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11275 3.8661 1.9394 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11276 3.0842 1.6762 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11277 2.4653 2.2218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11278 2.6284 3.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11279 3.4103 3.2937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11280 3.5734 4.1024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11281 4.3553 4.3655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11282 4.5183 5.1743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11283 4.9741 3.8200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11284 4.8110 3.0112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11285 4.0291 2.7481 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11286 4.6480 2.2025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11287 2.9211 0.8675 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11288 2.2110 0.4475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11289 2.3909 -0.3576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11291 3.2296 -1.2600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11292 3.9268 -0.8477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11293 3.9268 -1.6727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11294 4.6412 -0.4352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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deepakjadmin
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deepakjadmin
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deepakjadmin
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11299 7.4991 -0.4352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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deepakjadmin
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11300 8.2136 -0.8477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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deepakjadmin
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11301 8.9673 -0.5122 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
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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11316 12 13 2 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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11320 6 16 1 1 0 0 0
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deepakjadmin
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11321 10 16 1 0 0 0 0
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deepakjadmin
parents:
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11322 16 17 1 1 0 0 0
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deepakjadmin
parents:
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11323 7 18 1 0 0 0 0
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deepakjadmin
parents:
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11324 2 18 1 0 0 0 0
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deepakjadmin
parents:
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11325 18 19 1 1 0 0 0
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deepakjadmin
parents:
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11326 19 20 1 0 0 0 0
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deepakjadmin
parents:
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11327 20 21 1 0 0 0 0
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deepakjadmin
parents:
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11328 2 21 1 0 0 0 0
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deepakjadmin
parents:
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deepakjadmin
parents:
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11330 21 23 1 1 0 0 0
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deepakjadmin
parents:
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11331 23 24 2 0 0 0 0
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deepakjadmin
parents:
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11332 23 25 1 0 0 0 0
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deepakjadmin
parents:
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11333 25 26 1 0 0 0 0
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deepakjadmin
parents:
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11334 26 27 1 0 0 0 0
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deepakjadmin
parents:
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11335 27 28 2 0 0 0 0
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deepakjadmin
parents:
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11336 27 29 1 0 0 0 0
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deepakjadmin
parents:
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11337 29 30 1 0 0 0 0
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deepakjadmin
parents:
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11338 30 31 1 0 0 0 0
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deepakjadmin
parents:
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11339 31 32 1 0 0 0 0
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deepakjadmin
parents:
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11340 32 33 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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11341 33 34 1 0 0 0 0
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deepakjadmin
parents:
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11342 34 35 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11343 31 35 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11344 M END
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11345 > <Name>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11346 Hydrocortisone cypionate
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11347
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11348 > <MolecularFormula>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11349 C29H42O6
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11350
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11351 > <MolecularWeight>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11352 486.64
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11353
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11354 > <ExactMass>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11355 486.2981
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11356
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11357 > <HeavyAtoms>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11358 35
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11359
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11360 > <Rings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11361 5
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11362
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11363 > <AromaticRings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11364 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11365
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11366 > <MolecularVolume>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11367 490.64
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11368
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11369 > <RotatableBonds>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11370 7
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11371
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11372 > <HydrogenBondDonors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11373 2
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11374
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11375 > <HydrogenBondAcceptors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11376 6
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11377
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11378 > <SLogP>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11379 5.16
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11380
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11381 > <SMR>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11382 131.72
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11383
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11384 > <TPSA>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11385 100.90
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11386
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11387 > <Fsp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11388 0.83
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11389
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11390 > <Sp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11391 24
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11392
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11393 > <MolecularComplexity>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11394 47
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11395
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11396 $$$$
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11397 Chlormadinone
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11398 NPC 12051113412D
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11399
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11400 25 28 0 0 1 0 999 V2000
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11401 1.8580 -2.4369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11402 2.2042 -1.6881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11403 3.0259 -1.6135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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11404 1.7288 -1.0139 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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11406 2.2137 -0.3464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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11407 1.7288 0.3210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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11408 0.9442 0.0661 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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11409 0.2297 0.4786 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
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parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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11427 2 3 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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11429 4 5 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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11430 4 6 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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11432 8 7 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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11433 8 9 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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11434 9 10 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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11435 10 11 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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11437 11 13 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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11438 13 14 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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11439 14 15 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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11440 15 16 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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11441 15 17 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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11442 17 18 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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11443 18 19 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11444 13 19 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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11445 19 20 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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11446 19 21 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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11447 9 21 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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11448 21 22 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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11449 22 23 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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11450 23 24 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11451 4 24 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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11452 8 24 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11453 24 25 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11454 M END
73ae111cf86f Uploaded
deepakjadmin
parents:
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11455 > <Name>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11456 Chlormadinone
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11457
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11458 > <MolecularFormula>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11459 C21H27ClO3
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11460
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11461 > <MolecularWeight>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11462 362.89
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11463
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11464 > <ExactMass>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11465 362.1649
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11466
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11467 > <HeavyAtoms>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11468 25
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11469
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11470 > <Rings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11471 4
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11472
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11473 > <AromaticRings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11474 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11475
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11476 > <MolecularVolume>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11477 353.44
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11478
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11479 > <RotatableBonds>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11480 1
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11481
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11482 > <HydrogenBondDonors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11483 1
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11484
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11485 > <HydrogenBondAcceptors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11486 3
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11487
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11488 > <SLogP>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11489 4.47
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11490
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11491 > <SMR>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11492 97.55
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11493
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11494 > <TPSA>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11495 54.37
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11496
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11497 > <Fsp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11498 0.71
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11499
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11500 > <Sp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11501 15
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11502
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11503 > <MolecularComplexity>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11504 46
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11505
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11506 $$$$
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11507 Melengestrol
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11508 NPC 12051113412D
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11509
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11510 32 35 0 0 0 0 999 V2000
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11511 1.3521 0.8164 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
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deepakjadmin
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11578 M END
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deepakjadmin
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73ae111cf86f Uploaded
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deepakjadmin
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73ae111cf86f 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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11694 M END
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deepakjadmin
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
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diff changeset
11712
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11713 > <AromaticRings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11714 2
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11715
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11716 > <MolecularVolume>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11717 319.79
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11718
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11719 > <RotatableBonds>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11720 7
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11721
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11722 > <HydrogenBondDonors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11723 2
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11724
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11725 > <HydrogenBondAcceptors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11726 12
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11727
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11728 > <SLogP>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11729 0.20
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11730
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11731 > <SMR>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11732 100.14
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11733
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11734 > <TPSA>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11735 156.09
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11736
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11737 > <Fsp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11738 0.38
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11739
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11740 > <Sp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11741 5
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11742
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11743 > <MolecularComplexity>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11744 74
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11745
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11746 $$$$
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11747 Enviradene
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11748 NPC 12051113412D
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11749
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11754 0.2243 0.2073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
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parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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11780 2 6 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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11781 3 7 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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11783 4 9 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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11784 5 10 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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11785 6 11 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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11786 6 12 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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11787 6 13 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11788 8 14 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11789 9 15 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11790 11 16 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11791 11 17 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11792 15 18 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11793 15 19 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11794 18 20 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11795 18 21 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11796 19 22 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11797 20 23 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11798 21 24 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11799 23 25 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11800 5 7 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11801 9 14 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11802 24 25 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11803 M END
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11804 > <Name>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11805 Enviradene
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11806
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11807 > <MolecularFormula>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11808 C19H21N3O2S
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11809
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11810 > <MolecularWeight>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11811 355.45
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11812
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11813 > <ExactMass>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11814 355.1354
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11815
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11816 > <HeavyAtoms>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11817 25
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11818
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11819 > <Rings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11820 3
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11821
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11822 > <AromaticRings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11823 3
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11824
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11825 > <MolecularVolume>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11826 315.45
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11827
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11828 > <RotatableBonds>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11829 3
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11830
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11831 > <HydrogenBondDonors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11832 1
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11833
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11834 > <HydrogenBondAcceptors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11835 5
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11836
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11837 > <SLogP>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11838 5.02
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11839
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11840 > <SMR>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11841 103.35
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11842
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11843 > <TPSA>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11844 77.98
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11845
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11846 > <Fsp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11847 0.21
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11848
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11849 > <Sp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11850 4
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11851
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11852 > <MolecularComplexity>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11853 68
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11854
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11855 $$$$
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11856 Hydroxyprogesterone
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11857 NPC 12051113412D
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11858
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
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parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
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parents:
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73ae111cf86f Uploaded
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parents:
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
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deepakjadmin
parents:
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73ae111cf86f Uploaded
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parents:
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parents:
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parents:
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parents:
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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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parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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parents:
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parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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11917 M END
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11918 > <Name>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11919 Hydroxyprogesterone
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11920
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11921 > <MolecularFormula>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11922 C21H30O3
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11923
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11924 > <MolecularWeight>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11925 330.46
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11926
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11927 > <ExactMass>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11928 330.2195
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11929
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11930 > <HeavyAtoms>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11931 24
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11932
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11933 > <Rings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11934 4
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11935
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11936 > <AromaticRings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11937 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11938
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11939 > <MolecularVolume>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11940 340.87
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11941
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11942 > <RotatableBonds>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11943 1
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11944
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11945 > <HydrogenBondDonors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11946 1
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11947
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11948 > <HydrogenBondAcceptors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11949 3
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11950
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11951 > <SLogP>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11952 4.12
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11953
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11954 > <SMR>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11955 92.85
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11956
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11957 > <TPSA>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11958 54.37
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11959
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11960 > <Fsp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11961 0.81
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11962
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11963 > <Sp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11964 17
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11965
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11966 > <MolecularComplexity>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11967 42
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11968
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11969 $$$$
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11970 Finrozole
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11971 NPC 12051113412D
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11972
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11987 4.6344 -1.4225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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11988 4.6316 -0.5944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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11989 3.9180 -0.1862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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11990 -1.0901 -0.5943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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11991 -1.0913 -1.4194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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11992 -0.3784 -1.8311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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11993 -0.3802 -0.1825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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11994 0.3332 -0.5907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11995 0.3320 -1.4213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11996 1.0469 -1.8356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11997 5.3425 -0.1802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11999 6.0533 0.2339 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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12006 1 2 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
12008 3 4 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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12009 18 19 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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12011 4 5 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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12012 21 20 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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12013 20 17 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
12014 21 22 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
12015 5 1 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
12016 6 1 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
12018 22 23 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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12019 23 8 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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12020 8 6 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
12021 6 12 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
12022 6 7 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
12023 15 24 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
12024 12 13 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
12025 17 25 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
12026 2 3 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
12027 24 26 3 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
12028 M END
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
12029 > <Name>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
12030 Finrozole
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
12031
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
12032 > <MolecularFormula>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
12033 C18H15FN4O
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
12034
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
12035 > <MolecularWeight>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
12036 322.34
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
12037
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
12038 > <ExactMass>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
12039 322.1230
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
12040
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
12041 > <HeavyAtoms>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
12042 24
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
12043
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
12044 > <Rings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
12045 3
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
12046
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
12048 3
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
12049
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
12050 > <MolecularVolume>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
12051 282.64
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
12052
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
12054 5
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
12055
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
12056 > <HydrogenBondDonors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
12057 1
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
12058
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
12059 > <HydrogenBondAcceptors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
12060 5
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
12061
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
12063 2.77
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
12064
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
12066 85.94
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
12067
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
12070
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
12073
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
12075 3
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
12076
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
12078 52
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
12079
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
12080 $$$$
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
12081 Pentagestrone
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
12082 NPC 12051113412D
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
12083
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
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deepakjadmin
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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
12147 M END
73ae111cf86f Uploaded
deepakjadmin
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12148 > <Name>
73ae111cf86f Uploaded
deepakjadmin
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12149 Pentagestrone
73ae111cf86f Uploaded
deepakjadmin
parents:
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12150
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
12151 > <MolecularFormula>
73ae111cf86f Uploaded
deepakjadmin
parents:
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12152 C26H38O3
73ae111cf86f Uploaded
deepakjadmin
parents:
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12153
73ae111cf86f Uploaded
deepakjadmin
parents:
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12154 > <MolecularWeight>
73ae111cf86f Uploaded
deepakjadmin
parents:
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12155 398.58
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
12156
73ae111cf86f Uploaded
deepakjadmin
parents:
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12157 > <ExactMass>
73ae111cf86f Uploaded
deepakjadmin
parents:
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12158 398.2821
73ae111cf86f Uploaded
deepakjadmin
parents:
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12159
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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12162
73ae111cf86f Uploaded
deepakjadmin
parents:
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12163 > <Rings>
73ae111cf86f Uploaded
deepakjadmin
parents:
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12164 5
73ae111cf86f Uploaded
deepakjadmin
parents:
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12165
73ae111cf86f Uploaded
deepakjadmin
parents:
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12166 > <AromaticRings>
73ae111cf86f Uploaded
deepakjadmin
parents:
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12167 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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12168
73ae111cf86f Uploaded
deepakjadmin
parents:
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12169 > <MolecularVolume>
73ae111cf86f Uploaded
deepakjadmin
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12170 415.01
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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12176 1
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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12178 > <HydrogenBondAcceptors>
73ae111cf86f Uploaded
deepakjadmin
parents:
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12179 3
73ae111cf86f Uploaded
deepakjadmin
parents:
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12180
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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12182 6.30
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
12183
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
12184 > <SMR>
73ae111cf86f Uploaded
deepakjadmin
parents:
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12185 115.16
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
12186
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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12188 46.53
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
12189
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
12190 > <Fsp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
12191 0.81
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deepakjadmin
parents:
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12192
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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12194 21
73ae111cf86f Uploaded
deepakjadmin
parents:
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12195
73ae111cf86f Uploaded
deepakjadmin
parents:
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12196 > <MolecularComplexity>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
12197 42
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
12198
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
12199 $$$$
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deepakjadmin
parents:
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12200 Mepitiostane
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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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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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12277 M END
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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12280
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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12283
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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12286
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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12292
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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12294 6
73ae111cf86f Uploaded
deepakjadmin
parents:
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12295
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
12297 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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12298
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
12300 402.99
73ae111cf86f Uploaded
deepakjadmin
parents:
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12301
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
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parents:
diff changeset
12303 3
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
12304
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
12306 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
12307
73ae111cf86f Uploaded
deepakjadmin
parents:
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12308 > <HydrogenBondAcceptors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
12309 2
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
12310
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
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12312 7.57
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
12313
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
12314 > <SMR>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
12315 117.41
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
12316
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
12317 > <TPSA>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
12318 18.46
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
12319
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
12320 > <Fsp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
12321 1.00
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
12322
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
12324 25
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
12325
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
12326 > <MolecularComplexity>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
12327 41
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
12328
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
12329 $$$$