Mercurial > repos > deepakjadmin > mayatool3_test2

annotate data/Sample4.sdf @ 0:4816e4a8ae95 draft default tip

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author deepakjadmin
date Wed, 20 Jan 2016 09:23:18 -0500
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deepakjadmin
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101 M END
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deepakjadmin
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102 > <Name>
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104
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107
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110
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113
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116
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122
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125
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137
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140
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143
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152
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deepakjadmin
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153 $$$$
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deepakjadmin
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deepakjadmin
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983 45
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
984
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
985 > <Rings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
986 8
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
987
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
988 > <AromaticRings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
989 4
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
990
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
991 > <MolecularVolume>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
992 560.44
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
993
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
994 > <RotatableBonds>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
995 2
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
996
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
997 > <HydrogenBondDonors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
998 3
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
999
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1000 > <HydrogenBondAcceptors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1001 8
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1002
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1003 > <SLogP>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1004 5.85
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1005
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1006 > <SMR>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1007 174.49
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1008
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1009 > <TPSA>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1010 85.96
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1011
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1012 > <Fsp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1013 0.35
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1014
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1015 > <Sp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1016 13
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1017
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1018 > <MolecularComplexity>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1019 63
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1020
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1021 $$$$
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1022 Fradafiban
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1023 NPC 12051113412D
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1024
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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1025 27 29 0 0 0 0 999 V2000
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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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1031 -2.0462 -1.6211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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1038 2.1421 -1.6128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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1066 19 20 2 0 0 0 0
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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1080 12 13 1 0 0 0 0
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deepakjadmin
parents:
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1081 25 27 2 0 0 0 0
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deepakjadmin
parents:
diff changeset
1082 M END
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1083 > <Name>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1084 Fradafiban
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1085
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1086 > <MolecularFormula>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1087 C20H21N3O4
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1088
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1089 > <MolecularWeight>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1090 367.40
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1091
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1092 > <ExactMass>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1093 367.1532
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1094
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1095 > <HeavyAtoms>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1096 27
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1097
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1098 > <Rings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1099 3
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1100
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1101 > <AromaticRings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1102 2
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1103
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1104 > <MolecularVolume>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1105 340.08
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1106
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1107 > <RotatableBonds>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1108 7
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1109
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1110 > <HydrogenBondDonors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1111 4
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1112
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1113 > <HydrogenBondAcceptors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1114 7
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1115
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1116 > <SLogP>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1117 2.57
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1118
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1119 > <SMR>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1120 101.68
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1121
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1122 > <TPSA>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1123 125.50
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1124
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1125 > <Fsp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1126 0.25
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1127
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1128 > <Sp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1129 5
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1130
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1131 > <MolecularComplexity>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1132 61
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1133
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1134 $$$$
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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deepakjadmin
parents:
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1137
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deepakjadmin
parents:
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deepakjadmin
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1190
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deepakjadmin
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deepakjadmin
parents:
diff changeset
1374 634.72
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1375
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1376 > <ExactMass>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1377 634.2890
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1378
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1379 > <HeavyAtoms>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1380 46
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1381
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1382 > <Rings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1383 6
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1384
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1385 > <AromaticRings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1386 2
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1387
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1388 > <MolecularVolume>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1389 592.81
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1390
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1391 > <RotatableBonds>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1392 11
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1393
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1394 > <HydrogenBondDonors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1395 1
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1396
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1397 > <HydrogenBondAcceptors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1398 11
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1399
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1400 > <SLogP>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1401 5.83
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1402
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1403 > <SMR>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1404 173.56
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1405
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1406 > <TPSA>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1407 114.02
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1408
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1409 > <Fsp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1410 0.49
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1411
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1412 > <Sp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1413 17
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1414
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1415 > <MolecularComplexity>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1416 66
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1417
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1418 $$$$
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1419 Syrosingopine
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1420 NPC 12051113412D
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deepakjadmin
parents:
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1421
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1422 48 53 0 0 1 0 999 V2000
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deepakjadmin
parents:
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deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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1434 2.4313 -0.8784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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deepakjadmin
parents:
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deepakjadmin
parents:
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1436 3.1458 -2.1159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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deepakjadmin
parents:
diff changeset
1437 3.1458 -2.9409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1438 2.4313 -3.3534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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1439 1.7169 -0.4659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
diff changeset
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deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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1471 1 2 1 0 0 0 0
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deepakjadmin
parents:
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1472 2 3 1 0 0 0 0
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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1508 27 37 1 0 0 0 0
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deepakjadmin
parents:
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1509 30 37 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1511 24 38 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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1512 38 39 1 6 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1519 43 44 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1520 41 45 1 1 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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1521 45 46 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1522 45 47 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1523 47 48 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1524 M END
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1525 > <Name>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1526 Syrosingopine
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1527
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1528 > <MolecularFormula>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1529 C35H42N2O11
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1530
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1531 > <MolecularWeight>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1532 666.71
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1533
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1534 > <ExactMass>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1535 666.2789
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1536
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1537 > <HeavyAtoms>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1538 48
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1539
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1540 > <Rings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1541 6
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1542
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1543 > <AromaticRings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1544 3
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1545
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1546 > <MolecularVolume>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1547 599.49
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1548
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1549 > <RotatableBonds>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1550 13
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1551
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1552 > <HydrogenBondDonors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1553 1
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1554
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1555 > <HydrogenBondAcceptors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1556 13
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1557
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1558 > <SLogP>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1559 5.97
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1560
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1561 > <SMR>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1562 174.21
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1563
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1564 > <TPSA>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1565 144.08
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1566
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1567 > <Fsp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1568 0.51
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1569
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1570 > <Sp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1571 18
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1572
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1573 > <MolecularComplexity>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1574 71
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1575
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1576 $$$$
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1577 Cortodoxone
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1578 NPC 12051113412D
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1579
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1580 28 31 0 0 0 0 999 V2000
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1581 3.0942 2.2831 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1582 2.3801 1.8700 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1583 3.0934 3.1081 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1584 3.8790 2.0288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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deepakjadmin
parents:
diff changeset
1585 1.6652 2.2818 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
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deepakjadmin
parents:
diff changeset
1586 2.3808 1.0450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1587 3.8778 3.3637 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1588 2.3786 3.5200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1589 3.0208 3.7406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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deepakjadmin
parents:
diff changeset
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deepakjadmin
parents:
diff changeset
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deepakjadmin
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deepakjadmin
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deepakjadmin
parents:
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deepakjadmin
parents:
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1595 4.5920 3.7768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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deepakjadmin
parents:
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1596 0.9518 1.0437 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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1597 0.2363 2.2806 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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1598 0.9504 2.6937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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deepakjadmin
parents:
diff changeset
1599 2.7211 4.2026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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deepakjadmin
parents:
diff changeset
1600 4.0260 4.7849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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deepakjadmin
parents:
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1601 0.2377 0.6306 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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1602 -0.4778 1.8675 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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1603 2.3849 4.9560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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deepakjadmin
parents:
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deepakjadmin
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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1615 3 8 1 0 0 0 0
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deepakjadmin
parents:
diff changeset
1616 3 9 1 1 0 0 0
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deepakjadmin
parents:
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1617 4 10 1 0 0 0 0
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deepakjadmin
parents:
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1618 5 11 1 0 0 0 0
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deepakjadmin
parents:
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1619 5 12 1 0 0 0 0
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deepakjadmin
parents:
diff changeset
1620 6 13 1 0 0 0 0
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deepakjadmin
parents:
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1621 7 14 1 1 0 0 0
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deepakjadmin
parents:
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1622 7 15 1 6 0 0 0
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deepakjadmin
parents:
diff changeset
1623 11 16 1 0 0 0 0
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deepakjadmin
parents:
diff changeset
1624 11 17 1 0 0 0 0
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deepakjadmin
parents:
diff changeset
1625 11 18 1 1 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1626 14 19 1 0 0 0 0
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deepakjadmin
parents:
diff changeset
1627 14 20 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1628 16 21 2 0 0 0 0
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deepakjadmin
parents:
diff changeset
1629 17 22 1 0 0 0 0
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deepakjadmin
parents:
diff changeset
1630 19 23 1 0 0 0 0
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deepakjadmin
parents:
diff changeset
1631 21 24 1 0 0 0 0
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deepakjadmin
parents:
diff changeset
1632 24 25 2 0 0 0 0
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deepakjadmin
parents:
diff changeset
1633 7 10 1 0 0 0 0
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deepakjadmin
parents:
diff changeset
1634 8 12 1 0 0 0 0
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deepakjadmin
parents:
diff changeset
1635 13 16 1 0 0 0 0
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deepakjadmin
parents:
diff changeset
1636 22 24 1 0 0 0 0
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deepakjadmin
parents:
diff changeset
1637 2 26 1 1 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1638 5 27 1 6 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1639 1 28 1 6 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1640 M END
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1641 > <Name>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1642 Cortodoxone
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1643
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1644 > <MolecularFormula>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1645 C21H30O4
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1646
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1647 > <MolecularWeight>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1648 346.46
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1649
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1650 > <ExactMass>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1651 346.2144
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1652
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1653 > <HeavyAtoms>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1654 25
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1655
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1656 > <Rings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1657 4
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1658
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1659 > <AromaticRings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1660 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1661
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1662 > <MolecularVolume>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1663 349.66
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1664
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1665 > <RotatableBonds>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1666 2
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1667
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1668 > <HydrogenBondDonors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1669 2
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1670
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1671 > <HydrogenBondAcceptors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1672 4
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1673
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1674 > <SLogP>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1675 3.38
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1676
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1677 > <SMR>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1678 94.75
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1679
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1680 > <TPSA>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1681 74.60
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1682
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1683 > <Fsp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1684 0.81
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1685
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1686 > <Sp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1687 17
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1688
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1689 > <MolecularComplexity>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1690 48
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1691
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1692 $$$$
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1693 Tocopheryl succinate
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1694 NPC 12051113412D
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1695
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1696 38 39 0 0 1 0 999 V2000
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1697 7.3487 1.9819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1698 7.5925 1.1937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1699 8.3969 1.0108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1700 7.0318 0.5885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1702 5.6667 0.1662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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deepakjadmin
parents:
diff changeset
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deepakjadmin
parents:
diff changeset
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
diff changeset
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deepakjadmin
parents:
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deepakjadmin
parents:
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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:
diff changeset
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
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deepakjadmin
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deepakjadmin
parents:
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deepakjadmin
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deepakjadmin
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deepakjadmin
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1774 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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1786
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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1795
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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1913 M END
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deepakjadmin
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deepakjadmin
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parents:
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deepakjadmin
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4816e4a8ae95 Uploaded
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parents:
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deepakjadmin
parents:
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deepakjadmin
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4816e4a8ae95 Uploaded
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deepakjadmin
parents:
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deepakjadmin
parents:
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4816e4a8ae95 Uploaded
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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1925
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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1934
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
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parents:
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deepakjadmin
parents:
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1937
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
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parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
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deepakjadmin
parents:
diff changeset
1943
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1946
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
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parents:
diff changeset
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deepakjadmin
parents:
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1949
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
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parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1952
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1955
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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1957 0.64
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1958
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1959 > <Sp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1960 14
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1961
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1962 > <MolecularComplexity>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1963 60
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1964
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1965 $$$$
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1966 Vinpocetine
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1967 NPC 12051113412D
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1968
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1969 26 30 0 0 1 0 999 V2000
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1970 5.3839 -3.9139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1971 4.5602 -3.8668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1972 4.1892 -3.1299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1973 3.3656 -3.0828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1974 2.9129 -3.7725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1975 2.9946 -2.3459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1976 2.1709 -2.2988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1977 1.7999 -1.5619 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1978 1.3473 -2.2516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1979 0.5236 -2.2045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1980 0.9763 -1.5147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1981 0.6053 -0.7779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1982 1.0579 -0.0881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1983 1.8816 -0.1353 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1984 2.3343 0.5545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1985 3.1579 0.5073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1986 3.5289 -0.2296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1987 3.0762 -0.9193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1988 2.2526 -0.8721 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1989 3.4472 -1.6562 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1990 4.3640 -1.2710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1991 4.3248 -0.4469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1992 5.0188 -0.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1993 5.7521 -0.3790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1994 5.7913 -1.2031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1995 5.0972 -1.6491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1996 1 2 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1997 2 3 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1998 3 4 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
1999 4 5 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2000 4 6 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2001 6 7 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2002 7 8 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2003 8 9 1 1 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2004 9 10 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2005 8 11 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2006 11 12 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2007 12 13 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2008 13 14 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2009 14 15 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2010 15 16 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2011 16 17 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2012 17 18 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2013 19 18 1 6 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2014 8 19 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2015 14 19 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2016 18 20 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2017 6 20 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2018 20 21 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2019 21 22 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2020 17 22 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2021 22 23 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2022 23 24 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2023 24 25 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2024 25 26 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2025 21 26 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2026 M END
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2027 > <Name>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2028 Vinpocetine
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2029
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2030 > <MolecularFormula>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2031 C22H26N2O2
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2032
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2033 > <MolecularWeight>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2034 350.45
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2035
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2036 > <ExactMass>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2037 350.1994
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2038
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2039 > <HeavyAtoms>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2040 26
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2041
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2042 > <Rings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2043 5
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2044
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2045 > <AromaticRings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2046 2
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2047
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2048 > <MolecularVolume>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2049 329.30
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2050
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2051 > <RotatableBonds>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2052 4
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2053
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2054 > <HydrogenBondDonors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2055 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2056
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2057 > <HydrogenBondAcceptors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2058 4
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2059
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2060 > <SLogP>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2061 5.00
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2062
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2063 > <SMR>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2064 104.29
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2065
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2066 > <TPSA>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2067 34.47
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2068
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2069 > <Fsp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2070 0.50
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2071
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2072 > <Sp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2073 11
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2074
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2075 > <MolecularComplexity>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2076 58
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2077
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2078 $$$$
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2079 Tropabazate
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2080 NPC 12051113412D
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2081
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2082 22 24 0 0 0 0 999 V2000
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2083 4.2748 -8.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2084 4.2707 -9.2490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2085 3.5589 -8.0128 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2086 3.5547 -7.1886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2087 4.2687 -6.7748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2088 4.2649 -5.9513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2089 3.5485 -5.5421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2090 2.8346 -5.9622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2091 2.8419 -6.7842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2092 4.8975 -7.2912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2093 5.6413 -6.9451 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2094 6.3820 -7.3109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2095 4.7050 -8.0945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2096 6.5603 -8.1143 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2097 5.2134 -8.7449 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2098 6.0384 -8.7508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2099 5.6194 -8.0253 0.0000 N 0 0 2 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2100 7.2718 -8.5248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2101 7.9836 -8.1086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2102 8.6954 -8.5207 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2103 7.9795 -7.2844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2104 9.4072 -8.1044 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2105 6 7 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2106 3 4 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2107 7 8 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2108 8 9 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2109 9 4 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2110 4 5 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2111 1 3 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2112 5 6 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2113 1 2 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2114 11 12 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2115 10 13 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2116 12 14 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2117 13 15 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2118 14 16 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2119 15 16 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2120 15 17 1 1 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2121 11 17 1 1 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2122 14 18 1 6 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2123 18 19 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2124 19 20 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2125 19 21 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2126 10 11 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2127 20 22 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2128 1 17 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2129 M END
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2130 > <Name>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2131 Tropabazate
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2132
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2133 > <MolecularFormula>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2134 C15H19N3O4
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2135
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2136 > <MolecularWeight>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2137 305.33
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2138
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2139 > <ExactMass>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2140 305.1376
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2141
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2142 > <HeavyAtoms>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2143 22
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2144
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2145 > <Rings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2146 3
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2147
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2148 > <AromaticRings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2149 1
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2150
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2151 > <MolecularVolume>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2152 275.04
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2153
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2154 > <RotatableBonds>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2155 6
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2156
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2157 > <HydrogenBondDonors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2158 2
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2159
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2160 > <HydrogenBondAcceptors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2161 7
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2162
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2163 > <SLogP>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2164 2.64
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2165
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2166 > <SMR>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2167 79.48
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2168
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2169 > <TPSA>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2170 93.89
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2171
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2172 > <Fsp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2173 0.47
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2174
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2175 > <Sp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2176 7
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2177
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2178 > <MolecularComplexity>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2179 60
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2180
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2181 $$$$
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2182 Betamethasone dipropionate
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2183 NPC 12051113412D
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2184
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2185 38 41 0 0 0 0 999 V2000
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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deepakjadmin
parents:
diff changeset
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deepakjadmin
parents:
diff changeset
2188 4.1368 -6.3650 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
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deepakjadmin
parents:
diff changeset
2189 4.8501 -5.1177 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
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deepakjadmin
parents:
diff changeset
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deepakjadmin
parents:
diff changeset
2191 6.2590 -5.8696 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
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deepakjadmin
parents:
diff changeset
2192 5.5317 -7.1344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2193 4.1368 -7.1802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2194 3.3885 -5.9609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2195 4.1441 -5.4676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2196 5.4966 -4.6644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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deepakjadmin
parents:
diff changeset
2198 6.2590 -5.0755 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
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deepakjadmin
parents:
diff changeset
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deepakjadmin
parents:
diff changeset
2200 4.8923 -7.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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deepakjadmin
parents:
diff changeset
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deepakjadmin
parents:
diff changeset
2202 2.7069 -6.4000 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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2203 7.0250 -4.7734 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
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deepakjadmin
parents:
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2204 6.1732 -4.1058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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2205 7.5204 -5.4093 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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2206 2.7069 -7.2433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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deepakjadmin
parents:
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deepakjadmin
parents:
diff changeset
2208 8.0158 -4.5029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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2216 8.3255 -2.1652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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deepakjadmin
parents:
diff changeset
2217 7.6971 -1.8043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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deepakjadmin
parents:
diff changeset
2218 7.6971 -1.0826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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deepakjadmin
parents:
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deepakjadmin
parents:
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2220 9.0005 -4.2370 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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2221 9.2638 -3.2521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2222 10.2487 -2.9888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2223 9.7903 -4.7575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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2224 3 9 1 0 0 0 0
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deepakjadmin
parents:
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2225 3 10 1 1 0 0 0
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deepakjadmin
parents:
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2226 4 11 1 0 0 0 0
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deepakjadmin
parents:
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2227 4 12 1 1 0 0 0
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deepakjadmin
parents:
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2228 6 13 1 0 0 0 0
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deepakjadmin
parents:
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2229 6 14 1 0 0 0 0
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deepakjadmin
parents:
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2230 7 15 1 0 0 0 0
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deepakjadmin
parents:
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2231 8 16 2 0 0 0 0
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deepakjadmin
parents:
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2232 9 17 2 0 0 0 0
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deepakjadmin
parents:
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2233 13 18 1 0 0 0 0
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deepakjadmin
parents:
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2234 13 19 1 1 0 0 0
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deepakjadmin
parents:
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2235 14 20 1 0 0 0 0
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deepakjadmin
parents:
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2236 16 21 1 0 0 0 0
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deepakjadmin
parents:
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2237 18 22 1 1 0 0 0
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deepakjadmin
parents:
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2238 18 23 1 6 0 0 0
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deepakjadmin
parents:
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2239 20 24 1 1 0 0 0
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deepakjadmin
parents:
diff changeset
2240 21 25 2 0 0 0 0
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deepakjadmin
parents:
diff changeset
2241 22 26 1 0 0 0 0
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deepakjadmin
parents:
diff changeset
2242 22 27 2 0 0 0 0
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deepakjadmin
parents:
diff changeset
2243 26 28 1 0 0 0 0
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deepakjadmin
parents:
diff changeset
2244 8 15 1 0 0 0 0
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deepakjadmin
parents:
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2245 11 13 1 0 0 0 0
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deepakjadmin
parents:
diff changeset
2246 17 21 1 0 0 0 0
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deepakjadmin
parents:
diff changeset
2247 18 20 1 0 0 0 0
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deepakjadmin
parents:
diff changeset
2248 2 29 1 1 0 0 0
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deepakjadmin
parents:
diff changeset
2249 6 30 1 6 0 0 0
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deepakjadmin
parents:
diff changeset
2250 28 31 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2251 1 2 1 0 0 0 0
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deepakjadmin
parents:
diff changeset
2252 31 32 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2253 1 3 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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2254 32 33 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2255 1 4 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2256 31 34 2 0 0 0 0
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deepakjadmin
parents:
diff changeset
2257 1 5 1 6 0 0 0
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deepakjadmin
parents:
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2258 23 35 1 0 0 0 0
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deepakjadmin
parents:
diff changeset
2259 2 6 1 0 0 0 0
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deepakjadmin
parents:
diff changeset
2260 35 36 1 0 0 0 0
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deepakjadmin
parents:
diff changeset
2261 2 7 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2262 36 37 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2263 3 8 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2264 35 38 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2265 M END
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2266 > <Name>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2267 Betamethasone dipropionate
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2268
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2269 > <MolecularFormula>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2270 C28H37FO7
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2271
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2272 > <MolecularWeight>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2273 504.59
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2274
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2275 > <ExactMass>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2276 504.2523
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2277
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2278 > <HeavyAtoms>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2279 36
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2280
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2281 > <Rings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2282 4
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2283
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2284 > <AromaticRings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2285 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2286
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2287 > <MolecularVolume>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2288 495.28
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2289
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2290 > <RotatableBonds>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2291 8
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2292
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2293 > <HydrogenBondDonors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2294 1
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2295
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2296 > <HydrogenBondAcceptors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2297 7
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2298
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2299 > <SLogP>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2300 4.96
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2301
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2302 > <SMR>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2303 130.30
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2304
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2305 > <TPSA>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2306 106.97
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2307
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2308 > <Fsp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2309 0.71
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2310
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2311 > <Sp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2312 20
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2313
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2314 > <MolecularComplexity>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2315 51
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2316
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2317 $$$$
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2318 Amustaline
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2319 NPC 12051113412D
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2320
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2321 29 31 0 0 0 0 999 V2000
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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2323 -3.0303 3.3427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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2324 -2.3159 2.9302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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deepakjadmin
parents:
diff changeset
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deepakjadmin
parents:
diff changeset
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deepakjadmin
parents:
diff changeset
2327 -2.3159 4.5802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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deepakjadmin
parents:
diff changeset
2328 -2.3159 5.4052 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2329 -0.8869 2.9302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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deepakjadmin
parents:
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deepakjadmin
parents:
diff changeset
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
diff changeset
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deepakjadmin
parents:
diff changeset
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deepakjadmin
parents:
diff changeset
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deepakjadmin
parents:
diff changeset
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deepakjadmin
parents:
diff changeset
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deepakjadmin
parents:
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deepakjadmin
parents:
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:
diff changeset
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deepakjadmin
parents:
diff changeset
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deepakjadmin
parents:
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deepakjadmin
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deepakjadmin
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deepakjadmin
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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2358 8 9 1 0 0 0 0
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deepakjadmin
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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2362 11 13 1 0 0 0 0
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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2366 16 17 1 0 0 0 0
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deepakjadmin
parents:
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2367 17 18 2 0 0 0 0
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deepakjadmin
parents:
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2368 18 19 1 0 0 0 0
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deepakjadmin
parents:
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2369 19 20 2 0 0 0 0
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deepakjadmin
parents:
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2370 20 21 1 0 0 0 0
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deepakjadmin
parents:
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2371 21 22 2 0 0 0 0
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deepakjadmin
parents:
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deepakjadmin
parents:
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2373 22 23 1 0 0 0 0
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deepakjadmin
parents:
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2374 23 24 2 0 0 0 0
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deepakjadmin
parents:
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2375 24 25 1 0 0 0 0
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deepakjadmin
parents:
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2376 25 26 2 0 0 0 0
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deepakjadmin
parents:
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2377 26 27 1 0 0 0 0
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deepakjadmin
parents:
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2378 27 28 2 0 0 0 0
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deepakjadmin
parents:
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2379 28 29 1 0 0 0 0
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deepakjadmin
parents:
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2380 16 29 2 0 0 0 0
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deepakjadmin
parents:
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2381 24 29 1 0 0 0 0
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deepakjadmin
parents:
diff changeset
2382 M END
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2383 > <Name>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2384 Amustaline
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2385
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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2386 > <MolecularFormula>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2387 C22H25Cl2N3O2
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2388
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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2389 > <MolecularWeight>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2390 434.36
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2391
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2392 > <ExactMass>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2393 433.1324
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2394
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2395 > <HeavyAtoms>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2396 29
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2397
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2398 > <Rings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2399 3
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2400
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2401 > <AromaticRings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2402 3
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2403
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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2404 > <MolecularVolume>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2405 379.26
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2406
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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2407 > <RotatableBonds>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2408 12
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2409
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2410 > <HydrogenBondDonors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2411 1
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2412
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2413 > <HydrogenBondAcceptors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2414 5
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2415
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2416 > <SLogP>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2417 6.51
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2418
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2419 > <SMR>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2420 124.62
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2421
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2422 > <TPSA>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2423 54.46
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2424
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2425 > <Fsp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2426 0.36
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2427
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2428 > <Sp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2429 8
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2430
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2431 > <MolecularComplexity>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2432 61
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2433
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2434 $$$$
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2435 Meteneprost
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2436 NPC 12051113412D
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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2437
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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2438 27 27 0 0 0 0 999 V2000
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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2439 -1.8932 -3.3371 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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2440 -1.0668 -3.3152 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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2441 -1.1047 -1.8886 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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2442 -1.9312 -1.9106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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2443 -2.3295 -2.6391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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2444 -0.5359 -1.2888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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2451 3.7452 -0.4635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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2453 -2.3622 -1.2052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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2454 -2.2844 -4.0654 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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2455 -0.3549 -3.7202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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2456 0.3590 -3.3068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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2457 1.0730 -3.7160 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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2468 4 15 2 0 0 0 0
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deepakjadmin
parents:
diff changeset
2469 3 4 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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2470 1 16 1 6 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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2471 7 8 2 0 0 0 0
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deepakjadmin
parents:
diff changeset
2472 2 17 1 1 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2473 4 5 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2474 17 18 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2475 8 9 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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2476 18 19 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2477 5 1 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2478 19 20 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2479 9 10 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2480 20 21 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2481 2 3 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2482 21 22 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2483 10 11 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2484 22 23 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2485 1 2 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2486 23 24 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2487 11 12 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2488 19 25 1 6 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2489 3 6 1 6 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2490 20 26 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2491 12 13 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2492 20 27 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2493 M END
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2494 > <Name>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2495 Meteneprost
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2496
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2497 > <MolecularFormula>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2498 C23H38O4
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2499
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2500 > <MolecularWeight>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2501 378.55
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2502
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2503 > <ExactMass>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2504 378.2770
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2505
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2506 > <HeavyAtoms>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2507 27
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2508
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2509 > <Rings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2510 1
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2511
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2512 > <AromaticRings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2513 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2514
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2515 > <MolecularVolume>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2516 418.70
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2517
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2518 > <RotatableBonds>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2519 12
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2520
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2521 > <HydrogenBondDonors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2522 3
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2523
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2524 > <HydrogenBondAcceptors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2525 4
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2526
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2527 > <SLogP>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2528 5.45
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2529
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2530 > <SMR>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2531 111.46
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2532
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2533 > <TPSA>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2534 77.76
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2535
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2536 > <Fsp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2537 0.70
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2538
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2539 > <Sp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2540 16
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2541
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2542 > <MolecularComplexity>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2543 41
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2544
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2545 $$$$
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2546 Fenfluthrin
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2547 NPC 12051113412D
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2548
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2549 24 25 0 0 0 0 999 V2000
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2550 -2.3026 0.1724 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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parents:
diff changeset
2740 441.52
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2741
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2742 > <ExactMass>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2743 441.2151
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2744
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2745 > <HeavyAtoms>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2746 32
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2747
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2748 > <Rings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2749 5
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2750
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2751 > <AromaticRings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2752 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2753
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2754 > <MolecularVolume>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2755 427.16
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2756
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2757 > <RotatableBonds>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2758 4
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2759
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2760 > <HydrogenBondDonors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2761 1
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2762
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2763 > <HydrogenBondAcceptors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2764 7
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2765
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2766 > <SLogP>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2767 3.71
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2768
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2769 > <SMR>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2770 117.77
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2771
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2772 > <TPSA>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2773 104.33
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2774
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2775 > <Fsp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2776 0.68
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2777
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2778 > <Sp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2779 17
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2780
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2781 > <MolecularComplexity>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2782 63
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2783
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2784 $$$$
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2785 Rocuronium
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2786 NPC 12051113412D
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2787
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2788 41 46 0 0 0 0 999 V2000
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2789 2.9144 0.2985 0.0000 N 0 3 1 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2790 2.0605 0.1866 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2791 2.6616 -0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2792 1.5795 0.7794 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2794 2.9601 -0.9328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2800 0.7628 1.3225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
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deepakjadmin
parents:
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deepakjadmin
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deepakjadmin
parents:
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deepakjadmin
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4816e4a8ae95 Uploaded
deepakjadmin
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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2852 20 24 1 1 0 0 0
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deepakjadmin
parents:
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2853 22 25 1 0 0 0 0
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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2861 31 33 1 0 0 0 0
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deepakjadmin
parents:
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2862 32 34 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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2864 15 18 1 0 0 0 0
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deepakjadmin
parents:
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2865 21 22 1 0 0 0 0
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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2873 38 39 1 0 0 0 0
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deepakjadmin
parents:
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deepakjadmin
parents:
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2875 40 41 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2876 M CHG 1 1 1
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2877 M END
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2878 > <Name>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2879 Rocuronium
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2880
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2881 > <MolecularFormula>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2882 C32H53N2O4+
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2883
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2885 529.77
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2886
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2887 > <ExactMass>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2888 529.4005
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2889
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2890 > <HeavyAtoms>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2891 38
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2892
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2893 > <Rings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2894 6
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2895
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2896 > <AromaticRings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2897 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2898
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2900 541.20
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2901
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2902 > <RotatableBonds>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2903 6
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2904
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2905 > <HydrogenBondDonors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2906 1
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2907
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2908 > <HydrogenBondAcceptors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2909 6
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2910
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2911 > <SLogP>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2912 7.55
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2913
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2914 > <SMR>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2915 153.79
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2916
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2917 > <TPSA>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2918 61.07
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2919
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2922
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2924 29
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2925
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2926 > <MolecularComplexity>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2927 65
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2928
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2929 $$$$
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2930 Cefotetan
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
2932
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
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deepakjadmin
parents:
diff changeset
3126 18 28 1 0 0 0 0
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deepakjadmin
parents:
diff changeset
3127 28 29 1 6 0 0 0
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deepakjadmin
parents:
diff changeset
3128 29 30 1 0 0 0 0
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deepakjadmin
parents:
diff changeset
3129 30 31 1 0 0 0 0
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deepakjadmin
parents:
diff changeset
3130 14 31 1 0 0 0 0
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deepakjadmin
parents:
diff changeset
3131 17 31 1 0 0 0 0
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deepakjadmin
parents:
diff changeset
3132 31 32 1 6 0 0 0
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deepakjadmin
parents:
diff changeset
3133 M END
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3134 > <Name>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3135 Estradiol undecylate
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3136
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3137 > <MolecularFormula>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3138 C29H44O3
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3139
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3140 > <MolecularWeight>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3141 440.66
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deepakjadmin
parents:
diff changeset
3142
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3143 > <ExactMass>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3144 440.3290
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3145
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3146 > <HeavyAtoms>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3147 32
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3148
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3149 > <Rings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3150 4
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3151
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3152 > <AromaticRings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3153 1
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3154
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3155 > <MolecularVolume>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3156 465.73
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deepakjadmin
parents:
diff changeset
3157
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3158 > <RotatableBonds>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3159 11
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3160
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3161 > <HydrogenBondDonors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3162 1
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3163
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3164 > <HydrogenBondAcceptors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3165 3
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3166
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3167 > <SLogP>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3168 7.98
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3169
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3170 > <SMR>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3171 130.34
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3172
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3173 > <TPSA>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3174 46.53
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3175
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3176 > <Fsp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3177 0.76
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deepakjadmin
parents:
diff changeset
3178
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3179 > <Sp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3180 22
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3181
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3182 > <MolecularComplexity>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3183 43
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3184
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3185 $$$$
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deepakjadmin
parents:
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3186 Thiamphenicol
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3187 NPC 12051113412D
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deepakjadmin
parents:
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3188
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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
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deepakjadmin
parents:
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deepakjadmin
parents:
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3200 -2.0042 -0.4839 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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3201 2.2788 0.3569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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deepakjadmin
parents:
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deepakjadmin
parents:
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3203 -2.7180 -0.8924 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
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deepakjadmin
parents:
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3204 2.9858 0.7687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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deepakjadmin
parents:
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deepakjadmin
parents:
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3206 -3.4319 -0.4805 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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3207 -2.1346 -1.4757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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deepakjadmin
parents:
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3208 -3.3014 -1.4757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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deepakjadmin
parents:
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3209 3.6995 0.3604 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
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deepakjadmin
parents:
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3210 2.9858 1.5958 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
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deepakjadmin
parents:
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3211 1 2 1 0 0 0 0
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deepakjadmin
parents:
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3212 1 3 1 0 0 0 0
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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3216 3 7 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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3220 7 11 1 0 0 0 0
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deepakjadmin
parents:
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3221 9 12 1 0 0 0 0
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deepakjadmin
parents:
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deepakjadmin
parents:
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3223 11 14 1 0 0 0 0
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deepakjadmin
parents:
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3224 12 15 1 0 0 0 0
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deepakjadmin
parents:
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deepakjadmin
parents:
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3226 14 17 1 0 0 0 0
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deepakjadmin
parents:
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3227 14 18 2 0 0 0 0
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deepakjadmin
parents:
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3228 14 19 2 0 0 0 0
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deepakjadmin
parents:
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3229 15 20 1 0 0 0 0
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deepakjadmin
parents:
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3230 15 21 1 0 0 0 0
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deepakjadmin
parents:
diff changeset
3231 8 11 2 0 0 0 0
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deepakjadmin
parents:
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3232 M END
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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3233 > <Name>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3234 Thiamphenicol
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3235
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3236 > <MolecularFormula>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3237 C12H15Cl2NO5S
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3238
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3239 > <MolecularWeight>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3240 356.22
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3241
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3242 > <ExactMass>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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3243 355.0048
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3244
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3245 > <HeavyAtoms>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3246 21
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3247
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3248 > <Rings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3249 1
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3250
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3251 > <AromaticRings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3252 1
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3253
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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3254 > <MolecularVolume>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3255 286.22
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3256
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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3257 > <RotatableBonds>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3258 6
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3259
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3260 > <HydrogenBondDonors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3261 3
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3262
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3263 > <HydrogenBondAcceptors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3264 6
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3265
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3266 > <SLogP>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3268
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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3269 > <SMR>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3270 80.58
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3271
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3272 > <TPSA>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3273 103.70
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3274
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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3275 > <Fsp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3277
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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3278 > <Sp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3279 5
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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3280
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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3281 > <MolecularComplexity>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3282 65
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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3283
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3284 $$$$
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deepakjadmin
parents:
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3285 Moveltipril
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deepakjadmin
parents:
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deepakjadmin
parents:
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3287
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
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deepakjadmin
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deepakjadmin
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parents:
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3324 9 10 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3325 10 11 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3326 10 12 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3327 12 13 1 0 0 0 0
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deepakjadmin
parents:
diff changeset
3328 13 14 1 0 0 0 0
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deepakjadmin
parents:
diff changeset
3329 14 15 1 0 0 0 0
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deepakjadmin
parents:
diff changeset
3330 15 16 1 0 0 0 0
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deepakjadmin
parents:
diff changeset
3331 16 17 1 0 0 0 0
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deepakjadmin
parents:
diff changeset
3332 12 17 1 0 0 0 0
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deepakjadmin
parents:
diff changeset
3333 2 18 1 0 0 0 0
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deepakjadmin
parents:
diff changeset
3334 18 19 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3335 18 20 1 0 0 0 0
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deepakjadmin
parents:
diff changeset
3336 20 21 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3337 21 22 1 0 0 0 0
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deepakjadmin
parents:
diff changeset
3338 22 23 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3339 23 24 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3340 20 24 1 0 0 0 0
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deepakjadmin
parents:
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3341 24 25 1 6 0 0 0
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deepakjadmin
parents:
diff changeset
3342 25 26 1 0 0 0 0
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deepakjadmin
parents:
diff changeset
3343 25 27 2 0 0 0 0
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deepakjadmin
parents:
diff changeset
3344 M END
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3345 > <Name>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3346 Moveltipril
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3347
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3348 > <MolecularFormula>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3349 C19H30N2O5S
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3350
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3351 > <MolecularWeight>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3352 398.52
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3353
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3354 > <ExactMass>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3355 398.1875
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3356
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3357 > <HeavyAtoms>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3358 27
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3359
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3360 > <Rings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3361 2
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3362
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3363 > <AromaticRings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3364 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3365
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3366 > <MolecularVolume>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3367 386.44
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3368
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3369 > <RotatableBonds>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3370 8
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3371
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3372 > <HydrogenBondDonors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3373 2
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3374
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3375 > <HydrogenBondAcceptors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3376 7
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3377
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3378 > <SLogP>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3379 3.19
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3380
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3381 > <SMR>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3382 105.18
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3383
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3384 > <TPSA>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3385 103.78
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3386
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3387 > <Fsp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3388 0.79
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3389
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3390 > <Sp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3391 15
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3392
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3393 > <MolecularComplexity>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3394 53
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3395
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3396 $$$$
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3397 Nicardipine
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3398 NPC 12051113412D
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3399
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3400 35 37 0 0 0 0 999 V2000
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3401 1.0819 -3.5475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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3402 1.0819 -2.7225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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3403 1.7964 -2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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3404 2.5109 -2.7225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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3405 1.7964 -1.4850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3406 2.5109 -1.0725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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3407 3.2253 -1.4850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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3408 2.5109 -0.2475 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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3409 1.7964 0.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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3410 1.7964 0.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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3411 1.0819 -0.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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3412 1.0819 -1.0725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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3413 0.3674 -1.4850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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3414 -0.3470 -1.0725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3415 -1.0615 -1.4850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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3416 -1.0615 -2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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3417 -0.3470 -2.7225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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3418 0.3674 -2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3419 -0.3470 -3.5475 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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3420 0.3674 -3.9600 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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3421 -1.0615 -3.9600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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3422 0.3674 0.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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3423 -0.3470 -0.2475 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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3424 0.3674 0.9900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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3425 -0.3470 1.4025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3426 -0.3470 2.2275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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3427 -1.0615 2.6400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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3428 -1.7760 2.2275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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3429 -1.0615 3.4650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3430 -1.7760 3.8775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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3431 -1.7760 4.7025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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3432 -2.4904 5.1150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3433 -3.2049 4.7025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3434 -3.2049 3.8775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3435 -2.4904 3.4650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3436 1 2 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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3437 2 3 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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3438 3 4 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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3439 3 5 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3440 5 6 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3441 6 7 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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3442 6 8 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3443 8 9 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3444 9 10 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3445 9 11 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3446 11 12 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3447 5 12 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3448 12 13 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3449 13 14 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3450 14 15 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3451 15 16 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3452 16 17 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3453 17 18 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3454 13 18 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3455 17 19 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3456 19 20 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3457 19 21 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3458 11 22 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3459 22 23 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3460 22 24 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3461 24 25 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3462 25 26 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3463 26 27 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3464 27 28 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3465 27 29 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3466 29 30 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3467 30 31 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3468 31 32 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3469 32 33 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3470 33 34 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3471 34 35 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3472 30 35 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3473 M CHG 2 19 1 20 -1
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3474 M END
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3475 > <Name>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3476 Nicardipine
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3477
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3478 > <MolecularFormula>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3479 C26H29N3O6
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3480
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3481 > <MolecularWeight>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3482 479.52
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3483
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3484 > <ExactMass>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3485 479.2056
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3486
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3487 > <HeavyAtoms>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3488 35
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3489
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3490 > <Rings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3491 3
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3492
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3493 > <AromaticRings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3494 2
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3495
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3496 > <MolecularVolume>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3497 456.18
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3498
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3499 > <RotatableBonds>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3500 11
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3501
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3502 > <HydrogenBondDonors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3503 1
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3504
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3505 > <HydrogenBondAcceptors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3506 9
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3507
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3508 > <SLogP>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3509 4.25
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3510
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3511 > <SMR>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3512 131.10
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3513
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3514 > <TPSA>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3515 111.01
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3516
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3517 > <Fsp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3518 0.31
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3519
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3520 > <Sp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3521 8
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3522
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3523 > <MolecularComplexity>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3524 70
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3525
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3526 $$$$
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3527 Cinnarizine
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3528 NPC 12051113412D
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deepakjadmin
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deepakjadmin
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deepakjadmin
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3590 M END
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deepakjadmin
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deepakjadmin
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deepakjadmin
parents:
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3593
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deepakjadmin
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
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deepakjadmin
parents:
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3599
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deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
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deepakjadmin
parents:
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3602
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deepakjadmin
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4816e4a8ae95 Uploaded
deepakjadmin
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3604 28
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deepakjadmin
parents:
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3605
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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3606 > <Rings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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3607 4
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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3608
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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3609 > <AromaticRings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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3610 3
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deepakjadmin
parents:
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3611
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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3612 > <MolecularVolume>
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deepakjadmin
parents:
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deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
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3619 0
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
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3622 2
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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3623
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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3626
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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3629
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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3632
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
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deepakjadmin
parents:
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3635
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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3637 6
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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3639 > <MolecularComplexity>
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deepakjadmin
parents:
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3640 34
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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3641
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deepakjadmin
parents:
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
parents:
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3684 M END
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deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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3692 378.10
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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3693
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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3699
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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3700 > <Rings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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3702
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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3704 1
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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3707 259.27
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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3708
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3710 3
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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3713 3
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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3714
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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3716 3
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3717
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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3718 > <SLogP>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3719 3.76
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3720
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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3721 > <SMR>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3722 82.38
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3723
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3724 > <TPSA>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3725 58.28
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3726
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3727 > <Fsp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3728 0.54
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3729
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3730 > <Sp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3731 7
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3732
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3733 > <MolecularComplexity>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3734 51
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3735
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3736 $$$$
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3737 Medroxyprogesterone acetate
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3738 NPC 12051113412D
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3739
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3740 31 34 0 0 0 0 999 V2000
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3741 5.7739 -6.1447 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3742 6.4805 -5.7584 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3743 5.0776 -5.7445 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3744 5.7739 -6.9767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3745 6.5085 -4.9195 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3746 7.2778 -6.0230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3747 4.3502 -6.1447 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3748 5.0776 -4.9195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3749 5.0637 -7.3840 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3750 7.2986 -4.6861 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3751 5.7843 -4.5086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3752 6.5107 -4.1324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3753 7.7825 -5.3371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3754 4.3363 -6.9698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3755 3.6435 -5.7305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3756 4.3413 -5.4210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3757 5.0737 -8.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3758 7.4784 -3.7848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3759 8.2316 -4.6582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3760 3.6435 -7.3666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3761 2.9229 -6.1552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3762 7.0607 -3.0677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3763 8.2687 -3.5342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3764 2.8985 -6.9698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3765 2.2684 -7.3353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3766 5.7843 -5.3406 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3767 6.5113 -6.4297 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3768 5.0185 -6.5033 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3769 9.0310 -5.1191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3770 9.8345 -4.6564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3771 9.0225 -5.8739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3772 1 4 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3773 2 5 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3774 2 6 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3775 3 7 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3776 3 8 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3777 4 9 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3778 5 10 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3779 5 11 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3780 5 12 1 1 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3781 6 13 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3782 7 14 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3783 7 15 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3784 7 16 1 1 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3785 9 17 1 6 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3786 10 18 1 1 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3787 10 19 1 6 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3788 14 20 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3789 15 21 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3790 18 22 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3791 18 23 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3792 20 24 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3793 24 25 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3794 8 11 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3795 9 14 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3796 10 13 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3797 21 24 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3798 1 26 1 1 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3799 2 27 1 6 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3800 3 28 1 6 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3801 19 29 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3802 1 2 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3803 29 30 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3804 1 3 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3805 29 31 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3806 M END
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3807 > <Name>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3808 Medroxyprogesterone acetate
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3809
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3810 > <MolecularFormula>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3811 C24H34O4
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3812
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3813 > <MolecularWeight>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3814 386.52
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3815
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3816 > <ExactMass>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3817 386.2457
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3818
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3819 > <HeavyAtoms>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3820 28
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3821
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3822 > <Rings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3823 4
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3824
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3825 > <AromaticRings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3826 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3827
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3828 > <MolecularVolume>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3829 398.92
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3830
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3831 > <RotatableBonds>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3832 3
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3833
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3834 > <HydrogenBondDonors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3835 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3836
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3837 > <HydrogenBondAcceptors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3838 4
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3839
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3840 > <SLogP>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3841 4.94
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3842
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3843 > <SMR>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3844 106.95
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3845
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3846 > <TPSA>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3847 60.44
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3848
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3849 > <Fsp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3850 0.79
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3851
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3852 > <Sp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3853 19
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3854
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3855 > <MolecularComplexity>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3856 38
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3857
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3858 $$$$
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3859 Fluocinonide
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3860 NPC 12051113412D
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3861
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3862 37 41 0 0 0 0 999 V2000
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3863 3.0380 -3.7694 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3864 2.2976 -4.1787 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3865 3.7813 -4.1787 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3866 3.9631 -3.3112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3867 3.0380 -3.0441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3868 2.2976 -5.0003 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3869 1.5815 -3.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3870 2.2976 -3.4293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3871 3.7813 -5.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3872 4.5290 -3.9659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3873 4.8127 -3.3113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3874 1.5815 -5.4097 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3875 0.8320 -4.1787 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3876 5.1177 -2.7877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3877 5.4886 -3.4436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3878 0.8320 -5.0003 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3879 1.5815 -6.2733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3880 0.2542 -3.7874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3881 0.0886 -5.4097 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3882 0.8471 -5.7768 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3883 0.8320 -6.7007 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3884 0.0886 -6.2733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3885 -0.6276 -5.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3886 0.1067 -4.6693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3887 0.8230 -7.4260 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3888 -0.6276 -6.7007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3889 -1.3770 -5.4097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3890 -1.3770 -6.2733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3891 -1.9368 -6.6074 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3892 2.2976 -5.7588 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3893 3.6616 -2.6840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3894 2.4144 -2.6840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3895 2.4073 -1.9637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3896 1.7804 -1.6098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3897 1.7733 -0.8898 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3898 1.1603 -1.9760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3899 1.5747 -4.6875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3900 2 8 1 1 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3901 3 9 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3902 3 10 1 6 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3903 4 11 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3904 6 12 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3905 7 13 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3906 11 14 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3907 11 15 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3908 12 16 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3909 12 17 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3910 13 18 1 1 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3911 16 19 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3912 16 20 1 6 0 0 0
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deepakjadmin
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deepakjadmin
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
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deepakjadmin
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deepakjadmin
parents:
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3920 26 28 1 0 0 0 0
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deepakjadmin
parents:
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3921 28 29 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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3924 13 16 1 0 0 0 0
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deepakjadmin
parents:
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3925 21 22 1 0 0 0 0
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
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deepakjadmin
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deepakjadmin
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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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3939 2 7 1 0 0 0 0
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deepakjadmin
parents:
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3940 12 37 1 1 0 0 0
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deepakjadmin
parents:
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3941 M END
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deepakjadmin
parents:
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3942 > <Name>
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deepakjadmin
parents:
diff changeset
3943 Fluocinonide
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deepakjadmin
parents:
diff changeset
3944
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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3945 > <MolecularFormula>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3946 C26H32F2O7
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3947
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3948 > <MolecularWeight>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3949 494.52
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3950
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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3951 > <ExactMass>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3952 494.2116
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3953
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3954 > <HeavyAtoms>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3955 35
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3956
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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3957 > <Rings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3958 5
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3959
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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3960 > <AromaticRings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3961 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3962
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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3963 > <MolecularVolume>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3964 457.03
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3965
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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3966 > <RotatableBonds>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3967 4
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3968
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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3969 > <HydrogenBondDonors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3970 1
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3971
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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3972 > <HydrogenBondAcceptors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3973 7
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3974
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3975 > <SLogP>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3976 4.94
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3977
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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3978 > <SMR>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3979 121.99
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3980
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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3981 > <TPSA>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3982 103.27
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3983
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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3984 > <Fsp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3985 0.73
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3986
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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3987 > <Sp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3988 19
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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3989
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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3990 > <MolecularComplexity>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3991 53
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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3992
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
3993 $$$$
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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3994 Capecitabine
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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3995 NPC 12051113412D
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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3996
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
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3999 0.0776 -5.2205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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deepakjadmin
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4000 0.3326 -4.4359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
parents:
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4008 0.2483 -0.0712 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
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deepakjadmin
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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4012 -0.8558 1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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4017 0.9907 3.1911 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
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deepakjadmin
parents:
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deepakjadmin
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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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4025 3 4 1 0 0 0 0
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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4028 6 7 1 0 0 0 0
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deepakjadmin
parents:
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4029 7 8 2 0 0 0 0
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deepakjadmin
parents:
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4030 7 9 1 0 0 0 0
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deepakjadmin
parents:
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deepakjadmin
parents:
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4032 10 11 2 0 0 0 0
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deepakjadmin
parents:
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4033 11 12 1 0 0 0 0
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deepakjadmin
parents:
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4034 12 13 2 0 0 0 0
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deepakjadmin
parents:
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4035 12 14 1 0 0 0 0
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deepakjadmin
parents:
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4036 14 15 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4037 15 16 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4038 10 16 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4039 16 17 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4040 14 18 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4041 18 19 1 1 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4042 19 20 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4043 20 21 1 1 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4044 20 22 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4045 22 23 1 6 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4046 22 24 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4047 18 24 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4048 24 25 1 6 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4049 M END
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4050 > <Name>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4051 Capecitabine
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4052
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4053 > <MolecularFormula>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4054 C15H22FN3O6
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4055
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4056 > <MolecularWeight>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4057 359.35
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4058
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4059 > <ExactMass>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4060 359.1493
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4061
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4062 > <HeavyAtoms>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4063 25
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4064
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4065 > <Rings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4066 2
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4067
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4068 > <AromaticRings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4069 1
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4070
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4071 > <MolecularVolume>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4072 313.69
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4073
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4074 > <RotatableBonds>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4075 8
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4076
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4077 > <HydrogenBondDonors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4078 3
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4079
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4080 > <HydrogenBondAcceptors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4081 9
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4082
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4083 > <SLogP>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4084 2.80
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4085
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4086 > <SMR>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4087 86.68
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4088
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4089 > <TPSA>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4090 124.98
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4091
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4092 > <Fsp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4093 0.67
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4094
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4095 > <Sp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4096 10
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4097
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4098 > <MolecularComplexity>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4099 82
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4100
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4101 $$$$
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4102 Alfaprostol
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4103 NPC 12051113412D
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4104
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4105 30 31 0 0 0 0 999 V2000
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4106 0.3826 -2.8973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4108 -0.6793 -3.8534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4109 0.6797 -4.2950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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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
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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4167 M END
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deepakjadmin
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4168 > <Name>
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deepakjadmin
parents:
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4169 Alfaprostol
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deepakjadmin
parents:
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4170
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deepakjadmin
parents:
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4171 > <MolecularFormula>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4172 C24H38O5
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deepakjadmin
parents:
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4173
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deepakjadmin
parents:
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4174 > <MolecularWeight>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4175 406.56
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deepakjadmin
parents:
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4176
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4177 > <ExactMass>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4178 406.2719
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deepakjadmin
parents:
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4179
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4180 > <HeavyAtoms>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4181 29
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4182
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4183 > <Rings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4184 2
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4185
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4186 > <AromaticRings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4187 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4188
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4189 > <MolecularVolume>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4190 432.43
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deepakjadmin
parents:
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4191
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4192 > <RotatableBonds>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4193 10
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4194
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4195 > <HydrogenBondDonors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4196 3
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4197
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4198 > <HydrogenBondAcceptors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4199 5
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4200
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4201 > <SLogP>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4202 4.22
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4203
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4204 > <SMR>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4205 114.36
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4206
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4207 > <TPSA>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4208 86.99
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4209
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4210 > <Fsp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4211 0.79
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4212
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4213 > <Sp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4214 19
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4215
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4216 > <MolecularComplexity>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4217 43
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4218
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4219 $$$$
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deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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4222
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
parents:
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deepakjadmin
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deepakjadmin
parents:
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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
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deepakjadmin
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deepakjadmin
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parents:
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deepakjadmin
parents:
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deepakjadmin
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4276 M END
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4277 > <Name>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4278 Carboprost
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4279
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4280 > <MolecularFormula>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4281 C21H36O5
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4282
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4283 > <MolecularWeight>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4284 368.51
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4285
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4287 368.2563
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4288
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4290 26
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4291
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4292 > <Rings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4293 1
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4294
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4295 > <AromaticRings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4296 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4297
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4298 > <MolecularVolume>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4299 395.53
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4300
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4301 > <RotatableBonds>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4302 12
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4303
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4304 > <HydrogenBondDonors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4305 4
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4306
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4307 > <HydrogenBondAcceptors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4308 5
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4309
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4310 > <SLogP>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4311 4.29
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4312
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4313 > <SMR>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4314 104.30
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4315
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deepakjadmin
parents:
diff changeset
4316 > <TPSA>
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deepakjadmin
parents:
diff changeset
4317 97.99
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deepakjadmin
parents:
diff changeset
4318
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4319 > <Fsp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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deepakjadmin
parents:
diff changeset
4321
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4322 > <Sp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4323 16
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deepakjadmin
parents:
diff changeset
4324
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deepakjadmin
parents:
diff changeset
4325 > <MolecularComplexity>
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deepakjadmin
parents:
diff changeset
4326 40
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deepakjadmin
parents:
diff changeset
4327
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deepakjadmin
parents:
diff changeset
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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
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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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:
diff changeset
4405 M END
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deepakjadmin
parents:
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4406 > <Name>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4407 Silodosin
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deepakjadmin
parents:
diff changeset
4408
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4409 > <MolecularFormula>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4410 C25H32F3N3O4
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deepakjadmin
parents:
diff changeset
4411
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4412 > <MolecularWeight>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4413 495.53
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deepakjadmin
parents:
diff changeset
4414
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4416 495.2345
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deepakjadmin
parents:
diff changeset
4417
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4418 > <HeavyAtoms>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4419 35
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deepakjadmin
parents:
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4420
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4421 > <Rings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4422 3
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4423
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deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4425 2
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4426
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deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4428 450.07
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deepakjadmin
parents:
diff changeset
4429
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4430 > <RotatableBonds>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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4432
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4433 > <HydrogenBondDonors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4434 3
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deepakjadmin
parents:
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4435
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4437 7
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deepakjadmin
parents:
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4438
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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4441
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deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4443 131.20
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deepakjadmin
parents:
diff changeset
4444
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4445 > <TPSA>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
diff changeset
4447
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deepakjadmin
parents:
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deepakjadmin
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deepakjadmin
parents:
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4450
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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4453
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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4456
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
diff changeset
4507 19 20 1 0 0 0 0
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deepakjadmin
parents:
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4508 20 21 1 0 0 0 0
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deepakjadmin
parents:
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4509 21 22 1 0 0 0 0
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
diff changeset
4512 M END
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4513 > <Name>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4514 Ethylmorphine
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4515
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4516 > <MolecularFormula>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4517 C19H23NO3
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4518
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4519 > <MolecularWeight>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4520 313.39
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4521
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4522 > <ExactMass>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4523 313.1678
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4524
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4525 > <HeavyAtoms>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4526 23
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4527
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4528 > <Rings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4529 5
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4530
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4531 > <AromaticRings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4532 1
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4533
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4534 > <MolecularVolume>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4535 291.37
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4536
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4537 > <RotatableBonds>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4538 2
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4539
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4540 > <HydrogenBondDonors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4541 1
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4542
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4543 > <HydrogenBondAcceptors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4544 4
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4545
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4546 > <SLogP>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4547 3.32
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4548
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4549 > <SMR>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4550 89.60
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4551
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4552 > <TPSA>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4553 44.00
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4554
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4555 > <Fsp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4556 0.58
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deepakjadmin
parents:
diff changeset
4557
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4558 > <Sp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4559 11
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4560
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4561 > <MolecularComplexity>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4562 62
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4563
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4564 $$$$
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deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4566 NPC 12051113412D
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deepakjadmin
parents:
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4567
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
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deepakjadmin
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deepakjadmin
parents:
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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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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deepakjadmin
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deepakjadmin
parents:
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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4600 -0.5230 -4.8099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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deepakjadmin
parents:
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deepakjadmin
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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4637 M END
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4638 > <Name>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4639 Cefminox
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4640
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4641 > <MolecularFormula>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4642 C16H21N7O7S3
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4643
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4644 > <MolecularWeight>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4645 519.58
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4646
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4647 > <ExactMass>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4648 519.0665
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4649
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4650 > <HeavyAtoms>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4651 33
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4652
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4653 > <Rings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4654 3
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4655
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4656 > <AromaticRings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4657 1
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4658
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4659 > <MolecularVolume>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4660 412.96
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4661
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4662 > <RotatableBonds>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4663 11
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4664
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4665 > <HydrogenBondDonors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4666 4
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4667
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4668 > <HydrogenBondAcceptors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4669 14
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4670
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4671 > <SLogP>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4672 0.16
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4673
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4674 > <SMR>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4675 121.59
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4676
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4677 > <TPSA>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4679
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4682
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4684 9
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4685
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4686 > <MolecularComplexity>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4688
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4689 $$$$
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4690 Zabicipril
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4691 NPC 12051113412D
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4692
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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deepakjadmin
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deepakjadmin
parents:
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deepakjadmin
parents:
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4697 -1.1802 -2.4710 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
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deepakjadmin
parents:
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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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4883 M END
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deepakjadmin
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4816e4a8ae95 Uploaded
deepakjadmin
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4816e4a8ae95 Uploaded
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deepakjadmin
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4816e4a8ae95 Uploaded
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4816e4a8ae95 Uploaded
deepakjadmin
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deepakjadmin
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4816e4a8ae95 Uploaded
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4816e4a8ae95 Uploaded
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4816e4a8ae95 Uploaded
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diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4898
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4899 > <Rings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4900 3
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4901
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4902 > <AromaticRings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4903 3
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4904
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4905 > <MolecularVolume>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4906 357.34
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4907
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4908 > <RotatableBonds>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4909 7
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4910
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4911 > <HydrogenBondDonors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4912 6
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4913
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4914 > <HydrogenBondAcceptors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4915 13
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4916
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4917 > <SLogP>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4918 1.57
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4919
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4920 > <SMR>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4921 109.31
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4922
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4923 > <TPSA>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4924 208.09
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4925
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4926 > <Fsp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4927 0.41
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4928
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4929 > <Sp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4930 7
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4931
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4932 > <MolecularComplexity>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4933 80
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4934
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4935 $$$$
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4936 Nizatidine
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4937 NPC 12051113412D
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4938
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
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4816e4a8ae95 Uploaded
deepakjadmin
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4816e4a8ae95 Uploaded
deepakjadmin
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4816e4a8ae95 Uploaded
deepakjadmin
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4816e4a8ae95 Uploaded
deepakjadmin
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4816e4a8ae95 Uploaded
deepakjadmin
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4816e4a8ae95 Uploaded
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4816e4a8ae95 Uploaded
deepakjadmin
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deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4956 6.8220 -4.1848 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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4959 0.3055 -2.9519 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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4962 2 3 1 0 0 0 0
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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4969 9 10 2 0 0 0 0
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deepakjadmin
parents:
diff changeset
4970 10 11 1 0 0 0 0
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deepakjadmin
parents:
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4971 11 12 1 0 0 0 0
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deepakjadmin
parents:
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4972 12 13 1 0 0 0 0
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deepakjadmin
parents:
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4973 13 14 1 0 0 0 0
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deepakjadmin
parents:
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4974 14 15 1 0 0 0 0
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deepakjadmin
parents:
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4975 14 16 1 0 0 0 0
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deepakjadmin
parents:
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4976 12 17 2 0 0 0 0
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deepakjadmin
parents:
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4977 9 17 1 0 0 0 0
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deepakjadmin
parents:
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4978 3 18 2 0 0 0 0
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deepakjadmin
parents:
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4979 18 19 1 0 0 0 0
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deepakjadmin
parents:
diff changeset
4980 19 20 1 0 0 0 0
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deepakjadmin
parents:
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4981 19 21 2 0 0 0 0
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deepakjadmin
parents:
diff changeset
4982 M CHG 2 19 1 20 -1
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4983 M END
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4984 > <Name>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4985 Nizatidine
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4986
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4987 > <MolecularFormula>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4988 C12H21N5O2S2
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4989
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4990 > <MolecularWeight>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4991 331.46
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4992
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4993 > <ExactMass>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4994 331.1137
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4995
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4996 > <HeavyAtoms>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4997 21
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4998
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
4999 > <Rings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5000 1
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5001
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5002 > <AromaticRings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5003 1
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5004
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5005 > <MolecularVolume>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5006 291.94
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5007
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5008 > <RotatableBonds>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5009 10
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5010
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5011 > <HydrogenBondDonors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5012 2
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5013
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5014 > <HydrogenBondAcceptors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5015 7
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5016
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5017 > <SLogP>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5018 1.89
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5019
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5020 > <SMR>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5021 88.79
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5022
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5023 > <TPSA>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5024 83.33
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5025
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5026 > <Fsp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5027 0.58
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5028
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5029 > <Sp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5030 7
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5031
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5032 > <MolecularComplexity>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5033 69
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5034
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5035 $$$$
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5036 Furostilbestrol
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5037 NPC 12051113412D
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5038
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5039 34 37 0 0 0 0 999 V2000
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
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deepakjadmin
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5111 M END
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deepakjadmin
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deepakjadmin
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5114
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deepakjadmin
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deepakjadmin
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5117
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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5123
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deepakjadmin
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deepakjadmin
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5126
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deepakjadmin
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deepakjadmin
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5128 4
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deepakjadmin
parents:
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5129
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deepakjadmin
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deepakjadmin
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deepakjadmin
parents:
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5132
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deepakjadmin
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deepakjadmin
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deepakjadmin
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5135
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deepakjadmin
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5137 10
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deepakjadmin
parents:
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deepakjadmin
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deepakjadmin
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5140 0
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
parents:
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5144
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deepakjadmin
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deepakjadmin
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5147
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deepakjadmin
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deepakjadmin
parents:
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5150
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deepakjadmin
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deepakjadmin
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5153
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deepakjadmin
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deepakjadmin
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5156
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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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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5226 M END
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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5229
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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5238
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deepakjadmin
parents:
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4816e4a8ae95 Uploaded
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deepakjadmin
parents:
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5241
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
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deepakjadmin
parents:
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5250
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deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
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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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5262
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deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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5265
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deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
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deepakjadmin
parents:
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deepakjadmin
parents:
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parents:
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5328 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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diff changeset
5488
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5489 > <MolecularVolume>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5490 556.67
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5491
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5492 > <RotatableBonds>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5493 13
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5494
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5495 > <HydrogenBondDonors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5496 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5497
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5498 > <HydrogenBondAcceptors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5499 5
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5500
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5501 > <SLogP>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5502 9.09
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5503
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5504 > <SMR>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5505 164.97
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5506
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5507 > <TPSA>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5508 57.53
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5509
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5510 > <Fsp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5511 0.35
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5512
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5513 > <Sp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5514 12
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5515
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5516 > <MolecularComplexity>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5517 65
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5518
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5519 $$$$
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5520 Hydrocortisone aceponate
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5521 NPC 12051113412D
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5522
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5523 36 39 0 0 1 0 999 V2000
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5524 3.5687 1.4550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5525 2.7471 1.5296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5526 2.2717 0.8554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5527 2.6179 0.1065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5528 1.4501 0.9300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5529 0.9747 0.2558 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5530 1.4596 -0.4117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5531 0.9747 -1.0791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5533 -0.5244 -1.2367 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5534 -0.5244 -2.0617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5535 -1.2389 -2.4742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5536 -1.9534 -2.0617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5537 -2.6678 -2.4742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5538 -3.3823 -2.0617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5539 -4.0968 -2.4742 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5540 -3.3823 -1.2367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5541 -2.6678 -0.8242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5542 -1.9534 -1.2367 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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5543 -1.9534 -0.4117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5544 -1.2389 -0.8242 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5545 -1.2389 0.0008 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5546 -1.9534 0.4133 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5547 -0.5244 0.4133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5548 0.1900 0.0008 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5549 0.1313 0.8237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5550 0.9863 1.0807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5551 0.2778 1.5033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5552 1.7066 1.4830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5553 1.7183 2.3079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5554 2.4385 2.7103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5555 3.1471 2.2877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5556 2.4502 3.5352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5557 -1.2389 -1.6492 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5558 -0.5244 -0.4117 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5559 0.1900 -1.6492 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5560 1 2 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5561 2 3 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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5562 3 4 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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5563 3 5 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5564 6 5 1 6 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5565 6 7 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5566 7 8 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5567 9 8 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5568 10 9 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5569 10 11 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5570 11 12 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5571 12 13 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5572 13 14 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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5573 14 15 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5574 15 16 2 0 0 0 0
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deepakjadmin
parents:
diff changeset
5575 15 17 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5576 17 18 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5577 19 18 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5578 19 13 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5579 19 20 1 1 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5580 21 19 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5581 21 10 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5582 21 22 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5583 22 23 1 1 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5584 22 24 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5585 25 24 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5586 25 6 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5587 9 25 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5588 25 26 1 1 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5589 6 27 1 1 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5590 27 28 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5591 27 29 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5592 29 30 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5593 30 31 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5594 31 32 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5595 31 33 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5596 21 34 1 6 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5597 10 35 1 1 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5598 9 36 1 6 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5599 M END
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5600 > <Name>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5601 Hydrocortisone aceponate
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5602
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5603 > <MolecularFormula>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5604 C26H36O7
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5605
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5606 > <MolecularWeight>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5607 460.56
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5608
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5609 > <ExactMass>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5610 460.2461
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5611
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5612 > <HeavyAtoms>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5613 33
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5614
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5615 > <Rings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5616 4
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5617
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5618 > <AromaticRings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5619 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5620
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5621 > <MolecularVolume>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5622 457.25
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5623
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5624 > <RotatableBonds>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5625 7
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5626
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5627 > <HydrogenBondDonors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5628 1
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5629
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5630 > <HydrogenBondAcceptors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5631 7
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5632
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5633 > <SLogP>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5634 4.17
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5635
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5636 > <SMR>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5637 120.37
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5638
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5639 > <TPSA>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5640 106.97
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5641
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5642 > <Fsp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5643 0.77
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5644
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5645 > <Sp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5646 20
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5647
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5648 > <MolecularComplexity>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5649 47
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5650
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5651 $$$$
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5652 Dihydro-alpha-ergocryptine
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5653 NPC 12051113412D
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5654
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5655 45 51 0 0 0 0 999 V2000
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5659 1.1107 -7.4191 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
diff changeset
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deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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deepakjadmin
parents:
diff changeset
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deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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deepakjadmin
parents:
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5868 25 26 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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5871 22 28 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
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deepakjadmin
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deepakjadmin
parents:
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5878 33 35 2 0 0 0 0
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deepakjadmin
parents:
diff changeset
5879 M END
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5880 > <Name>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5881 Octotiamine
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5882
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5883 > <MolecularFormula>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5884 C23H36N4O5S3
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5885
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5886 > <MolecularWeight>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5887 544.75
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5888
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5889 > <ExactMass>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5890 544.1848
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5891
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5892 > <HeavyAtoms>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5893 35
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5894
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5895 > <Rings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5896 1
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5897
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5898 > <AromaticRings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5899 1
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5900
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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5901 > <MolecularVolume>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5902 508.20
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5903
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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5904 > <RotatableBonds>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5905 18
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5906
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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5907 > <HydrogenBondDonors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5908 2
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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5909
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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5910 > <HydrogenBondAcceptors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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5911 9
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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5912
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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5913 > <SLogP>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5914 4.95
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5915
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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5916 > <SMR>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5917 145.89
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5918
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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5919 > <TPSA>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5920 135.71
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5921
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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5922 > <Fsp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5924
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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5925 > <Sp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5926 14
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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5927
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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5928 > <MolecularComplexity>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5929 71
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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5930
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5931 $$$$
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5933 NPC 12051113412D
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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5934
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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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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5952 2.4513 0.3109 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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5953 3.1658 -0.1016 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
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deepakjadmin
parents:
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5954 3.8802 0.3109 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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5956 5.3092 0.3109 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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5957 4.5947 -0.9266 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
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deepakjadmin
parents:
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deepakjadmin
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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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5972 10 12 1 0 0 0 0
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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5975 12 15 1 0 0 0 0
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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5983 21 23 2 0 0 0 0
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deepakjadmin
parents:
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5984 21 24 1 0 0 0 0
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deepakjadmin
parents:
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deepakjadmin
parents:
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5986 1 25 1 1 0 0 0
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deepakjadmin
parents:
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5987 20 26 1 6 0 0 0
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deepakjadmin
parents:
diff changeset
5988 M END
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5989 > <Name>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5990 Cilastatin
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5991
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5992 > <MolecularFormula>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5993 C16H26N2O5S
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5994
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5995 > <MolecularWeight>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5996 358.45
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5997
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5998 > <ExactMass>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
5999 358.1562
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6000
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6001 > <HeavyAtoms>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6002 24
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6003
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6004 > <Rings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6005 1
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6006
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6007 > <AromaticRings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6008 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6009
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6010 > <MolecularVolume>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6011 346.90
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6012
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6013 > <RotatableBonds>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6014 11
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6015
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6016 > <HydrogenBondDonors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6017 4
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6018
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6019 > <HydrogenBondAcceptors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6020 7
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6021
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6022 > <SLogP>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6023 2.29
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6024
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6025 > <SMR>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6026 94.03
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6027
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6028 > <TPSA>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6029 129.72
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6030
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6033
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6034 > <Sp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6035 11
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6036
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6037 > <MolecularComplexity>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6038 52
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6039
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6040 $$$$
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6041 Calcifediol
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6042 NPC 12051113412D
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6043
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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parents:
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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6105 M END
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deepakjadmin
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6106 > <Name>
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deepakjadmin
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6107 Calcifediol
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deepakjadmin
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6108
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deepakjadmin
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6109 > <MolecularFormula>
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deepakjadmin
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6110 C27H44O2
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deepakjadmin
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6111
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deepakjadmin
parents:
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6112 > <MolecularWeight>
4816e4a8ae95 Uploaded
deepakjadmin
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6113 400.64
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deepakjadmin
parents:
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6114
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deepakjadmin
parents:
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6115 > <ExactMass>
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deepakjadmin
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6116 400.3341
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deepakjadmin
parents:
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6117
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deepakjadmin
parents:
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6118 > <HeavyAtoms>
4816e4a8ae95 Uploaded
deepakjadmin
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6119 29
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deepakjadmin
parents:
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6120
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deepakjadmin
parents:
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6121 > <Rings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6122 3
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deepakjadmin
parents:
diff changeset
6123
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deepakjadmin
parents:
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6124 > <AromaticRings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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6125 0
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deepakjadmin
parents:
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6126
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deepakjadmin
parents:
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6127 > <MolecularVolume>
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deepakjadmin
parents:
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6128 448.24
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deepakjadmin
parents:
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6129
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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6130 > <RotatableBonds>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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6131 6
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deepakjadmin
parents:
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6132
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deepakjadmin
parents:
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6133 > <HydrogenBondDonors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6134 2
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deepakjadmin
parents:
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6135
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deepakjadmin
parents:
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6136 > <HydrogenBondAcceptors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6137 2
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deepakjadmin
parents:
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6138
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deepakjadmin
parents:
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6139 > <SLogP>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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6140 7.31
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deepakjadmin
parents:
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6141
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deepakjadmin
parents:
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6142 > <SMR>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6143 123.67
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deepakjadmin
parents:
diff changeset
6144
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deepakjadmin
parents:
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6145 > <TPSA>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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6146 40.46
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deepakjadmin
parents:
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6147
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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6148 > <Fsp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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6149 0.78
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deepakjadmin
parents:
diff changeset
6150
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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6151 > <Sp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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6152 21
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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6153
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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6154 > <MolecularComplexity>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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6155 40
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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6156
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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6157 $$$$
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deepakjadmin
parents:
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6158 Clostebol
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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6160
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deepakjadmin
parents:
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
parents:
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deepakjadmin
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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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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6215 M END
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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6218
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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6219 > <MolecularFormula>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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6220 C19H27ClO2
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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6221
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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6224
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6227
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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6230
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6232 4
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6233
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6234 > <AromaticRings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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6235 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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6236
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6238 315.33
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6239
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6241 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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6242
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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6243 > <HydrogenBondDonors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6244 1
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6245
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6246 > <HydrogenBondAcceptors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6247 2
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6248
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6249 > <SLogP>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6250 4.73
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6251
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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6252 > <SMR>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6253 88.02
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6254
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6255 > <TPSA>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6256 37.30
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6257
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6259 0.84
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6260
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6262 16
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6263
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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6264 > <MolecularComplexity>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6265 45
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6266
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6267 $$$$
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6268 Cynarine
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6269 NPC 12051113412D
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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6270
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6271 37 39 0 0 1 0 999 V2000
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
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deepakjadmin
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diff changeset
6462 314.25
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6463
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6464 > <ExactMass>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6465 314.0651
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6466
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6467 > <HeavyAtoms>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6468 23
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6469
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6470 > <Rings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6471 3
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6472
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6473 > <AromaticRings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6474 2
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6475
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6476 > <MolecularVolume>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6477 256.07
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6478
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6479 > <RotatableBonds>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6480 4
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6481
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6482 > <HydrogenBondDonors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6483 1
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6484
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6485 > <HydrogenBondAcceptors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6486 9
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6487
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6488 > <SLogP>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6489 2.03
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6490
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6491 > <SMR>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6492 79.13
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6493
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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6494 > <TPSA>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6495 118.05
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6496
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6499
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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6500 > <Sp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6501 1
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6502
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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6503 > <MolecularComplexity>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6504 68
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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6505
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6506 $$$$
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deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6508 NPC 12051113412D
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deepakjadmin
parents:
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6509
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deepakjadmin
parents:
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
parents:
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deepakjadmin
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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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6555 8 16 2 0 0 0 0
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deepakjadmin
parents:
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6556 9 17 1 0 0 0 0
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deepakjadmin
parents:
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6557 11 18 1 0 0 0 0
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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6561 18 22 1 0 0 0 0
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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6564 22 25 1 0 0 0 0
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deepakjadmin
parents:
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6565 24 26 1 0 0 0 0
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deepakjadmin
parents:
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6566 25 27 1 0 0 0 0
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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6569 10 13 1 0 0 0 0
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deepakjadmin
parents:
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deepakjadmin
parents:
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6571 17 21 2 0 0 0 0
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deepakjadmin
parents:
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6572 19 22 1 0 0 0 0
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deepakjadmin
parents:
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6573 2 28 1 1 0 0 0
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deepakjadmin
parents:
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6574 6 29 1 6 0 0 0
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deepakjadmin
parents:
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6575 18 30 1 6 0 0 0
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deepakjadmin
parents:
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6576 M CHG 1 13 1
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deepakjadmin
parents:
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6577 M END
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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6578 > <Name>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6579 Prajmalium
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6580
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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6581 > <MolecularFormula>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6582 C23H33N2O2+
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6583
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6584 > <MolecularWeight>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6585 369.52
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6586
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6587 > <ExactMass>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6588 369.2542
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6589
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6590 > <HeavyAtoms>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6591 27
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6592
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6593 > <Rings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6594 7
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6595
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6596 > <AromaticRings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6597 1
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6598
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6599 > <MolecularVolume>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6600 350.58
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6601
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6602 > <RotatableBonds>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6603 3
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6604
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6605 > <HydrogenBondDonors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6606 2
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6607
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6608 > <HydrogenBondAcceptors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6609 4
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6610
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6611 > <SLogP>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6612 4.20
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6613
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6614 > <SMR>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6615 108.36
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6616
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6617 > <TPSA>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6618 43.70
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6619
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6622
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6624 17
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6625
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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6626 > <MolecularComplexity>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6627 64
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6628
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6629 $$$$
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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6632
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deepakjadmin
parents:
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parents:
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parents:
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parents:
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parents:
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deepakjadmin
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6850 C31H41N5O5
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6851
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6852 > <MolecularWeight>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6853 563.69
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6854
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6855 > <ExactMass>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6856 563.3108
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6857
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6858 > <HeavyAtoms>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6859 41
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6860
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6861 > <Rings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6862 7
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6863
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6864 > <AromaticRings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6865 2
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6866
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6867 > <MolecularVolume>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6868 517.01
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6869
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6870 > <RotatableBonds>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6871 4
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6872
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6873 > <HydrogenBondDonors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6874 3
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6875
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6876 > <HydrogenBondAcceptors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6877 10
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6878
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6879 > <SLogP>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6880 3.98
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6881
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6882 > <SMR>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6883 154.69
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6884
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6885 > <TPSA>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6886 120.28
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6887
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6888 > <Fsp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6889 0.65
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6890
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6891 > <Sp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6892 20
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6893
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6894 > <MolecularComplexity>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6895 79
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6896
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6897 $$$$
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6898 Dehydrocholic acid
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6899 NPC 12051113412D
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6900
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6901 34 37 0 0 0 0 999 V2000
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6902 4.0308 -5.5354 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6903 4.7439 -5.1205 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6904 3.3104 -5.1205 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6905 4.0308 -6.3528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6906 4.7439 -4.3106 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6907 6.1848 -5.1205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6908 2.5899 -5.5354 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6909 3.3104 -4.3106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6910 3.3104 -6.7701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6911 4.5202 -6.6981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6912 5.4717 -3.8957 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6913 4.0308 -3.8957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6914 4.7439 -3.6350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6915 6.1848 -4.3106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6916 2.5899 -6.3528 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6917 1.8620 -5.1205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6918 2.5899 -4.7801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6919 5.4717 -3.0013 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6920 4.0308 -3.3119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6921 1.8620 -6.7701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6922 1.1416 -5.5354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6923 6.1848 -2.5691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6924 4.9724 -2.6983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6925 1.1416 -6.3528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6926 6.9351 -2.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6927 0.6496 -6.6708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6928 7.4446 -2.6682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6929 7.9644 -2.9565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6930 7.4345 -2.0738 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6931 3.3051 -5.9468 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6932 4.7400 -5.7127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6933 4.0255 -4.7070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6934 2.5846 -7.1685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6935 5.9828 -3.5933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6936 3 8 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6937 4 9 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6938 4 10 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6939 5 11 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6940 5 12 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6941 5 13 1 1 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6942 6 14 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6943 7 15 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6944 7 16 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6945 7 17 1 1 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6946 11 18 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6947 12 19 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6948 15 20 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6949 16 21 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6950 18 22 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6951 18 23 1 6 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6952 20 24 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6953 22 25 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6954 24 26 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6955 8 12 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6956 9 15 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6957 11 14 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6958 21 24 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6959 25 27 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6960 1 2 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6961 27 28 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6962 1 3 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6963 27 29 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6964 1 4 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6965 3 30 1 6 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6966 2 5 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6967 2 31 1 6 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6968 2 6 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6969 1 32 1 1 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6970 3 7 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6971 15 33 1 1 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6972 11 34 1 6 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6973 M END
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6974 > <Name>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6975 Dehydrocholic acid
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6976
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6977 > <MolecularFormula>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6978 C24H34O5
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6979
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6980 > <MolecularWeight>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6981 402.52
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6982
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6983 > <ExactMass>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6984 402.2406
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6985
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6986 > <HeavyAtoms>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6987 29
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6988
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6989 > <Rings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6990 4
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6991
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6992 > <AromaticRings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6993 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6994
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6995 > <MolecularVolume>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6996 407.71
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6997
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6998 > <RotatableBonds>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
6999 4
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7000
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7001 > <HydrogenBondDonors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7002 1
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7003
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7004 > <HydrogenBondAcceptors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7005 5
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7006
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7007 > <SLogP>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7008 4.07
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7009
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7010 > <SMR>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7011 107.04
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7012
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7013 > <TPSA>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7014 88.51
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7015
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7016 > <Fsp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7017 0.83
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7018
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7019 > <Sp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7020 20
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7021
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7022 > <MolecularComplexity>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7023 37
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7024
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7025 $$$$
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7026 Valsartan
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7027 NPC 12051113412D
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7028
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7029 32 34 0 0 1 0 999 V2000
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7030 4.6924 -2.6814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7031 4.6621 -1.8570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7032 3.9330 -1.4709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7033 3.9027 -0.6465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7034 3.1735 -0.2605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7035 2.4747 -0.6989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7036 3.1432 0.5640 0.0000 N 0 0 2 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7037 2.4141 0.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7038 1.7152 0.5115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7039 1.7455 -0.3129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7040 1.0467 -0.7514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7041 0.3175 -0.3654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7042 0.2873 0.4591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7043 0.9861 0.8975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7044 -0.3813 -0.8038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7045 -0.3510 -1.6284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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deepakjadmin
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deepakjadmin
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7096 M END
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deepakjadmin
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7097 > <Name>
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deepakjadmin
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7099
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deepakjadmin
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deepakjadmin
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deepakjadmin
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7102
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deepakjadmin
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deepakjadmin
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7104 435.52
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deepakjadmin
parents:
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7105
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deepakjadmin
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deepakjadmin
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7107 435.2270
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deepakjadmin
parents:
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7108
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deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
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7110 32
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deepakjadmin
parents:
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7111
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deepakjadmin
parents:
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7112 > <Rings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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7113 3
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deepakjadmin
parents:
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7114
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deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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7116 3
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deepakjadmin
parents:
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7117
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deepakjadmin
parents:
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7118 > <MolecularVolume>
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deepakjadmin
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deepakjadmin
parents:
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7120
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deepakjadmin
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4816e4a8ae95 Uploaded
deepakjadmin
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deepakjadmin
parents:
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7123
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deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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7125 2
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deepakjadmin
parents:
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7126
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deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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7128 8
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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7129
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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7130 > <SLogP>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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7131 4.29
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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7132
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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7134 121.83
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deepakjadmin
parents:
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7135
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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7136 > <TPSA>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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7137 112.07
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deepakjadmin
parents:
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7138
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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7140 0.38
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deepakjadmin
parents:
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7141
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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7143 9
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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7144
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deepakjadmin
parents:
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7145 > <MolecularComplexity>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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7146 73
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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7147
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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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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7205 M END
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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7210 C21H23NO3
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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7211
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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7213 337.41
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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7216 337.1678
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deepakjadmin
parents:
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7217
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
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parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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7220
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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7222 3
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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7232
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deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7234 1
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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7235
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7237 4
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7238
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7240 3.87
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7241
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7243 99.30
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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7244
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7247
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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7250
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
parents:
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
parents:
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deepakjadmin
parents:
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7370 M END
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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7376
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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7391
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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deepakjadmin
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4816e4a8ae95 Uploaded
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
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deepakjadmin
parents:
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7406
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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7409
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parents:
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4816e4a8ae95 Uploaded
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deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
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4816e4a8ae95 Uploaded
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deepakjadmin
parents:
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deepakjadmin
parents:
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4816e4a8ae95 Uploaded
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deepakjadmin
parents:
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deepakjadmin
parents:
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4816e4a8ae95 Uploaded
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parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
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parents:
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4816e4a8ae95 Uploaded
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parents:
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4816e4a8ae95 Uploaded
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parents:
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
parents:
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deepakjadmin
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deepakjadmin
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deepakjadmin
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7501
4816e4a8ae95 Uploaded
deepakjadmin
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4816e4a8ae95 Uploaded
deepakjadmin
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7503 28
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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7504
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
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7506 3
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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7507
4816e4a8ae95 Uploaded
deepakjadmin
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7508 > <AromaticRings>
4816e4a8ae95 Uploaded
deepakjadmin
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7509 1
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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7510
4816e4a8ae95 Uploaded
deepakjadmin
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deepakjadmin
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deepakjadmin
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4816e4a8ae95 Uploaded
deepakjadmin
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4816e4a8ae95 Uploaded
deepakjadmin
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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deepakjadmin
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deepakjadmin
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4816e4a8ae95 Uploaded
deepakjadmin
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deepakjadmin
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deepakjadmin
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
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4816e4a8ae95 Uploaded
deepakjadmin
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7525
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
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deepakjadmin
parents:
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7528
4816e4a8ae95 Uploaded
deepakjadmin
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4816e4a8ae95 Uploaded
deepakjadmin
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deepakjadmin
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7531
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
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deepakjadmin
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7534
4816e4a8ae95 Uploaded
deepakjadmin
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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7539 63
4816e4a8ae95 Uploaded
deepakjadmin
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7540
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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deepakjadmin
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4816e4a8ae95 Uploaded
deepakjadmin
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deepakjadmin
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4816e4a8ae95 Uploaded
deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
parents:
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deepakjadmin
parents:
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7599 M END
4816e4a8ae95 Uploaded
deepakjadmin
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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7625 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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7629
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7631 2
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7632
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7634 4.63
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7635
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7636 > <SMR>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7637 89.36
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7638
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7639 > <TPSA>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7640 40.46
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7641
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7642 > <Fsp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7643 0.90
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7644
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7645 > <Sp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7646 18
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7647
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7648 > <MolecularComplexity>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7649 39
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7650
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7651 $$$$
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7652 Loteprednol
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7653 NPC 12051113412D
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7654
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
parents:
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deepakjadmin
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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7703 21 9 1 0 0 0 0
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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7717 20 30 1 6 0 0 0
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deepakjadmin
parents:
diff changeset
7718 21 24 1 6 0 0 0
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deepakjadmin
parents:
diff changeset
7719 M END
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7720 > <Name>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7721 Loteprednol
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7722
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7723 > <MolecularFormula>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7724 C21H27ClO5
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7725
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7726 > <MolecularWeight>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7727 394.89
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7728
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7729 > <ExactMass>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7730 394.1547
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7731
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7732 > <HeavyAtoms>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7733 27
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7734
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7735 > <Rings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7736 4
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7737
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7738 > <AromaticRings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7739 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7740
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7741 > <MolecularVolume>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7742 371.02
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7743
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7744 > <RotatableBonds>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7745 3
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7746
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7747 > <HydrogenBondDonors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7748 2
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7749
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7751 5
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7752
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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7753 > <SLogP>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7754 3.31
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7755
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7756 > <SMR>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7757 100.79
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7758
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7759 > <TPSA>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7761
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
7764
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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7767
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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7770
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
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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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7836 M END
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deepakjadmin
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4816e4a8ae95 Uploaded
deepakjadmin
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deepakjadmin
parents:
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7839
4816e4a8ae95 Uploaded
deepakjadmin
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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7841 C22H28O3
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deepakjadmin
parents:
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7842
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deepakjadmin
parents:
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7843 > <MolecularWeight>
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deepakjadmin
parents:
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7844 340.46
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deepakjadmin
parents:
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7845
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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deepakjadmin
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7847 340.2038
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deepakjadmin
parents:
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7848
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
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deepakjadmin
parents:
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7851
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deepakjadmin
parents:
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7852 > <Rings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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7853 5
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deepakjadmin
parents:
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7854
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deepakjadmin
parents:
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7855 > <AromaticRings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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7856 0
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deepakjadmin
parents:
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7857
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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7860
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deepakjadmin
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deepakjadmin
parents:
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7862 0
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deepakjadmin
parents:
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7863
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deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
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7865 0
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deepakjadmin
parents:
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7866
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deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
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7868 3
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deepakjadmin
parents:
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7869
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deepakjadmin
parents:
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7870 > <SLogP>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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7871 4.66
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deepakjadmin
parents:
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7872
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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7875
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deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
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deepakjadmin
parents:
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7878
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
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deepakjadmin
parents:
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7881
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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deepakjadmin
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deepakjadmin
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7884
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deepakjadmin
parents:
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7885 > <MolecularComplexity>
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deepakjadmin
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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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
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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7943 M END
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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7946
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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7949
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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7952
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
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deepakjadmin
parents:
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7955
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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7958
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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7964
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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7967
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
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deepakjadmin
parents:
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deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
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deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
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deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
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deepakjadmin
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
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deepakjadmin
parents:
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7988
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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7991
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deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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7994
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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deepakjadmin
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diff changeset
8215 3 30 1 0 0 0 0
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deepakjadmin
parents:
diff changeset
8216 30 31 1 1 0 0 0
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deepakjadmin
parents:
diff changeset
8217 M END
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8218 > <Name>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8219 Ribostamycin
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8220
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8221 > <MolecularFormula>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8222 C17H34N4O10
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8223
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8224 > <MolecularWeight>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8225 454.47
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8226
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8227 > <ExactMass>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8228 454.2275
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8229
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8230 > <HeavyAtoms>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8231 31
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8232
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8233 > <Rings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8234 3
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8235
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8236 > <AromaticRings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8237 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8238
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8239 > <MolecularVolume>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8240 397.48
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8241
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8242 > <RotatableBonds>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8243 6
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8244
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8245 > <HydrogenBondDonors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8246 10
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8247
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8248 > <HydrogenBondAcceptors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8249 14
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8250
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8251 > <SLogP>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8252 -2.07
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8253
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8254 > <SMR>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8255 109.93
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8256
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8257 > <TPSA>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8258 266.52
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8259
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8260 > <Fsp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8261 1.00
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8262
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8263 > <Sp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8264 17
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8265
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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8266 > <MolecularComplexity>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8267 50
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8268
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8269 $$$$
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8270 Sulbenicillin
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8271 NPC 12051113412D
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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8272
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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8300 -1.6385 -1.6483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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8308 7 8 2 0 0 0 0
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deepakjadmin
parents:
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8309 7 9 1 0 0 0 0
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deepakjadmin
parents:
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8310 5 9 1 0 0 0 0
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deepakjadmin
parents:
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8311 9 10 1 0 0 0 0
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deepakjadmin
parents:
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8312 2 10 1 0 0 0 0
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deepakjadmin
parents:
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8313 10 11 1 1 0 0 0
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deepakjadmin
parents:
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8314 11 12 1 0 0 0 0
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deepakjadmin
parents:
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8315 11 13 2 0 0 0 0
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deepakjadmin
parents:
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8316 5 14 1 1 0 0 0
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deepakjadmin
parents:
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8317 6 15 1 6 0 0 0
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deepakjadmin
parents:
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deepakjadmin
parents:
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8319 16 17 1 0 0 0 0
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deepakjadmin
parents:
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8320 17 18 1 0 0 0 0
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deepakjadmin
parents:
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8321 18 19 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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8322 18 20 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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8323 18 21 2 0 0 0 0
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deepakjadmin
parents:
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8324 16 22 2 0 0 0 0
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deepakjadmin
parents:
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8325 17 23 1 0 0 0 0
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deepakjadmin
parents:
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8326 23 24 1 0 0 0 0
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deepakjadmin
parents:
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8327 23 28 2 0 0 0 0
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deepakjadmin
parents:
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8328 24 25 2 0 0 0 0
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deepakjadmin
parents:
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8329 25 26 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8330 26 27 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8331 27 28 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8332 M END
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8333 > <Name>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8334 Sulbenicillin
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8335
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8336 > <MolecularFormula>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8337 C16H18N2O7S2
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8338
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8339 > <MolecularWeight>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8340 414.45
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8341
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8342 > <ExactMass>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8343 414.0555
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8344
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8345 > <HeavyAtoms>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8346 27
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8347
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8348 > <Rings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8349 3
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8350
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8351 > <AromaticRings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8352 1
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8353
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8354 > <MolecularVolume>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8355 342.09
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8356
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8357 > <RotatableBonds>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8358 5
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8359
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8360 > <HydrogenBondDonors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8361 3
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8362
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8363 > <HydrogenBondAcceptors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8364 9
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8365
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8366 > <SLogP>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8367 2.64
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8368
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8369 > <SMR>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8370 98.34
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8371
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8372 > <TPSA>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8373 141.08
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8374
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8375 > <Fsp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8376 0.44
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8377
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8378 > <Sp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8379 7
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8380
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8381 > <MolecularComplexity>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8382 75
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8383
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8384 $$$$
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8386 NPC 12051113412D
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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8387
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
diff changeset
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
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deepakjadmin
parents:
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parents:
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deepakjadmin
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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parents:
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deepakjadmin
parents:
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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8446 M END
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deepakjadmin
parents:
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8447 > <Name>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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8448 Topterone
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8449
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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8450 > <MolecularFormula>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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8451 C22H34O2
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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8452
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8453 > <MolecularWeight>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8454 330.50
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8455
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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8456 > <ExactMass>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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8457 330.2559
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8458
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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8459 > <HeavyAtoms>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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8460 24
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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8461
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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8462 > <Rings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8463 4
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8464
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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8465 > <AromaticRings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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8466 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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8467
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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8468 > <MolecularVolume>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8469 352.02
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8470
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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8471 > <RotatableBonds>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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8472 2
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8473
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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8474 > <HydrogenBondDonors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8475 1
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8476
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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8477 > <HydrogenBondAcceptors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8478 2
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8479
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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8480 > <SLogP>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8481 5.34
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8482
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8483 > <SMR>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8484 97.08
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8485
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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8486 > <TPSA>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8487 37.30
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8488
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8489 > <Fsp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8490 0.86
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8491
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8492 > <Sp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8493 19
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8494
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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8495 > <MolecularComplexity>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8496 42
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8497
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8498 $$$$
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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8500 NPC 12051113412D
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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8501
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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deepakjadmin
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4816e4a8ae95 Uploaded
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4816e4a8ae95 Uploaded
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deepakjadmin
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4816e4a8ae95 Uploaded
deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
parents:
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deepakjadmin
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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8574 33 34 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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8575 33 35 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8576 M END
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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8577 > <Name>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8578 Estriol succinate
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8579
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8580 > <MolecularFormula>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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8581 C26H32O9
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8582
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8583 > <MolecularWeight>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8584 488.53
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8585
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8586 > <ExactMass>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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8587 488.2046
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8588
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8589 > <HeavyAtoms>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8590 35
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8591
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8592 > <Rings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8593 4
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8594
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8595 > <AromaticRings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8596 1
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8597
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8598 > <MolecularVolume>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8599 458.65
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8600
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8601 > <RotatableBonds>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8602 10
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8603
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8604 > <HydrogenBondDonors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8605 3
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8606
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8607 > <HydrogenBondAcceptors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8608 9
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8609
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8610 > <SLogP>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8611 3.98
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8612
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8613 > <SMR>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8614 122.63
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8615
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8616 > <TPSA>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8617 147.43
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8618
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8619 > <Fsp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8620 0.62
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8621
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8622 > <Sp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8623 16
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8624
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8625 > <MolecularComplexity>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8626 45
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8627
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8628 $$$$
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8629 Disopyramide
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8630 NPC 12051113412D
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8631
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8632 25 26 0 0 0 0 999 V2000
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8633 1.2071 -1.6665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8634 0.4926 -2.0790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8635 0.4926 -2.9040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8636 -0.2218 -1.6665 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8637 -0.2218 -0.8415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8638 0.4926 -0.4290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8639 0.4926 0.3960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8640 1.3176 0.3960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8641 1.7301 1.1105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8642 1.7301 -0.3185 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8643 0.4926 1.2210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8644 1.2071 1.6335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8645 1.2071 2.4585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8646 0.4926 2.8710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8647 -0.2218 2.4585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8648 -0.2218 1.6335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8649 -0.3324 0.3960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8650 -0.7449 1.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8651 -1.5699 1.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8652 -1.9824 0.3960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8653 -1.5699 -0.3185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8654 -0.7449 -0.3185 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8655 -0.9363 -2.0790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8656 -1.6508 -1.6665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8657 -0.9363 -2.9040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8658 1 2 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8659 2 3 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8660 2 4 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8661 4 5 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8662 5 6 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8663 6 7 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8664 7 8 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8665 8 9 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8666 8 10 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8667 7 11 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8668 11 12 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8669 12 13 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8670 13 14 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8671 14 15 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8672 15 16 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8673 11 16 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8674 7 17 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8675 17 18 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8676 18 19 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8677 19 20 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8678 20 21 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8679 21 22 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8680 17 22 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8681 4 23 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8682 23 24 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8683 23 25 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8684 M END
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8685 > <Name>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8686 Disopyramide
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8687
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8688 > <MolecularFormula>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8689 C21H29N3O
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8690
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8691 > <MolecularWeight>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8692 339.47
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8693
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8694 > <ExactMass>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8695 339.2311
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8696
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8697 > <HeavyAtoms>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8698 25
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8699
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8700 > <Rings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8701 2
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8702
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8703 > <AromaticRings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8704 2
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8705
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8706 > <MolecularVolume>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8707 348.65
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8708
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8709 > <RotatableBonds>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8710 8
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8711
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8712 > <HydrogenBondDonors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8713 1
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8714
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8715 > <HydrogenBondAcceptors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8716 4
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8717
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8718 > <SLogP>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8719 4.22
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8720
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8721 > <SMR>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8722 103.76
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8723
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8724 > <TPSA>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8725 59.22
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8726
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8727 > <Fsp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8728 0.43
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8729
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8730 > <Sp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8731 9
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8732
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8733 > <MolecularComplexity>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8734 58
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8735
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8736 $$$$
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8737 Benzthiazide
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8738 NPC 12051113412D
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8739
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8740 26 28 0 0 0 0 999 V2000
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8741 -3.1055 0.9066 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8742 -2.6930 1.6211 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8743 -2.2805 2.3356 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8744 -3.4075 2.0336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8745 -1.9785 1.2086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8746 -1.2641 1.6211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8747 -0.5496 1.2086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8748 -0.5496 0.3836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8749 0.1649 -0.0289 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8750 0.8793 0.3836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8751 1.5938 -0.0289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8752 1.5938 -0.8539 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8753 2.3083 -1.2664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8754 2.3083 -2.0914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8755 1.5938 -2.5039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8756 1.5938 -3.3289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8757 2.3083 -3.7414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8758 3.0228 -3.3289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8759 3.0228 -2.5039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8760 0.8793 1.2086 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8761 0.1649 1.6211 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8762 -0.0789 2.4093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8763 0.4087 2.4093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8764 -1.2641 -0.0289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8765 -1.9785 0.3836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8766 -2.6930 -0.0289 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8767 1 2 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8768 2 3 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8769 2 4 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8770 2 5 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8771 5 6 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8772 6 7 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8773 7 8 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8774 8 9 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8775 9 10 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8776 10 11 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8777 11 12 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8778 12 13 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8779 13 14 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8780 14 15 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8781 15 16 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8782 16 17 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8783 17 18 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8784 18 19 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8785 14 19 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8786 10 20 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8787 20 21 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8788 7 21 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8789 21 22 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8790 21 23 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8791 8 24 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8792 24 25 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8793 5 25 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8794 25 26 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8795 M END
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8796 > <Name>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8797 Benzthiazide
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8798
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8799 > <MolecularFormula>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8800 C15H14ClN3O4S3
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8801
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8802 > <MolecularWeight>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8803 431.94
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8804
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8805 > <ExactMass>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8806 430.9835
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8807
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8808 > <HeavyAtoms>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8809 26
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8810
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8811 > <Rings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8812 3
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8813
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8814 > <AromaticRings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8815 2
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8816
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8817 > <MolecularVolume>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8818 329.60
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8819
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8820 > <RotatableBonds>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8821 5
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8822
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8823 > <HydrogenBondDonors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8824 2
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8825
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8826 > <HydrogenBondAcceptors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8827 7
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8828
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8829 > <SLogP>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8830 4.88
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8831
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8832 > <SMR>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8833 104.25
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8834
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8835 > <TPSA>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8836 118.69
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8837
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8838 > <Fsp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8839 0.13
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8840
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8841 > <Sp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8842 2
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8843
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8844 > <MolecularComplexity>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8845 73
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8846
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8847 $$$$
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8848 Ezetimibe
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8849 NPC 12051113412D
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8850
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8851 30 33 0 0 0 0 999 V2000
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8852 1.3898 -2.9949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8853 1.3886 -3.8218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8854 2.1032 -4.2347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8855 2.8194 -3.8214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8856 2.8165 -2.9912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8857 2.1014 -2.5821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8858 3.5280 -4.2320 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8859 4.2404 -3.8153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8860 3.5297 -5.0566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8861 4.9526 -4.2278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8862 5.6649 -3.8112 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8863 6.4630 -4.0204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8864 6.6721 -3.2222 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8865 5.8739 -3.0132 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8866 7.3816 -2.8047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8867 8.0984 -3.2150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8868 8.8099 -2.7992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8869 8.8057 -1.9737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8870 8.0842 -1.5655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8871 7.3756 -1.9835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8872 5.4587 -2.3041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8873 5.8688 -1.5871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8874 5.4532 -0.8758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8875 4.6275 -0.8799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8876 4.2194 -1.6014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8877 4.6374 -2.3099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8878 6.8794 -4.7323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8879 0.6755 -2.5825 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8880 4.2103 -0.1685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8881 9.5171 -1.5564 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8882 4 7 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8883 3 4 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8884 15 16 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8885 7 8 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8886 16 17 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8887 17 18 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8888 7 9 1 6 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8889 18 19 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8890 4 5 1 0 0 0 0
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deepakjadmin
parents:
diff changeset
8891 19 20 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8892 20 15 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8893 13 15 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8894 8 10 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8895 2 3 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8896 21 22 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8897 11 10 1 6 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8898 22 23 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8899 11 12 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8900 23 24 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8901 5 6 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8902 24 25 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8903 6 1 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8904 25 26 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8905 26 21 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8906 14 21 1 1 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8907 1 2 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8908 12 27 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8909 12 13 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8910 1 28 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8911 13 14 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8912 24 29 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8913 14 11 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8914 18 30 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8915 M END
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8916 > <Name>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8917 Ezetimibe
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8918
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8919 > <MolecularFormula>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8920 C24H21F2NO3
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8921
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8922 > <MolecularWeight>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8923 409.43
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8924
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8925 > <ExactMass>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8926 409.1489
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8927
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8928 > <HeavyAtoms>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8929 30
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8930
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8931 > <Rings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8932 4
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8933
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8934 > <AromaticRings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8935 3
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8936
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8937 > <MolecularVolume>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8938 364.73
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8939
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8940 > <RotatableBonds>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8941 6
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8942
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8943 > <HydrogenBondDonors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8944 2
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8945
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8946 > <HydrogenBondAcceptors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8947 4
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8948
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8949 > <SLogP>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8950 4.89
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8951
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8952 > <SMR>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8953 108.82
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8954
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8955 > <TPSA>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8956 60.77
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8957
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8958 > <Fsp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8959 0.21
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8960
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8961 > <Sp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8962 5
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8963
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8964 > <MolecularComplexity>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8965 57
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8966
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8967 $$$$
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8968 Thiamphenicol
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8969 NPC 12051113412D
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8970
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8971 25 25 0 0 1 0 999 V2000
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8972 0.3106 -2.5740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8973 -0.5144 -2.5740 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8974 -1.3394 -2.5740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8975 -0.5144 -3.3990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
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diff changeset
8976 -0.5144 -1.7490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
8977 0.2001 -1.3365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
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4816e4a8ae95 Uploaded
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4816e4a8ae95 Uploaded
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4816e4a8ae95 Uploaded
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4816e4a8ae95 Uploaded
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deepakjadmin
parents:
diff changeset
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deepakjadmin
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4816e4a8ae95 Uploaded
deepakjadmin
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4816e4a8ae95 Uploaded
deepakjadmin
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diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
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diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
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diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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parents:
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deepakjadmin
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deepakjadmin
parents:
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deepakjadmin
parents:
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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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deepakjadmin
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deepakjadmin
parents:
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deepakjadmin
parents:
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9013 16 17 2 0 0 0 0
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deepakjadmin
parents:
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9014 16 18 1 0 0 0 0
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deepakjadmin
parents:
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deepakjadmin
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deepakjadmin
parents:
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deepakjadmin
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deepakjadmin
parents:
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deepakjadmin
parents:
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9020 23 24 1 0 0 0 0
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deepakjadmin
parents:
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9021 23 25 1 0 0 0 0
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deepakjadmin
parents:
diff changeset
9022 M END
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9023 > <Name>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9024 Thiamphenicol
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9025
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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9026 > <MolecularFormula>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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9027 C14H18Cl2N2O6S
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9028
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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9029 > <MolecularWeight>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9030 413.27
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deepakjadmin
parents:
diff changeset
9031
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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9032 > <ExactMass>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9033 412.0263
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deepakjadmin
parents:
diff changeset
9034
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9035 > <HeavyAtoms>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9036 25
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9037
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9038 > <Rings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9039 1
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9040
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9041 > <AromaticRings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9042 1
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9043
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9044 > <MolecularVolume>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9045 337.97
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deepakjadmin
parents:
diff changeset
9046
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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9047 > <RotatableBonds>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9048 9
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9049
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deepakjadmin
parents:
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9050 > <HydrogenBondDonors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9051 3
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9052
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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9053 > <HydrogenBondAcceptors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9054 8
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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9055
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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9056 > <SLogP>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9057 2.14
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deepakjadmin
parents:
diff changeset
9058
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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9059 > <SMR>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9060 94.00
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9061
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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9062 > <TPSA>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9063 135.79
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9064
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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9065 > <Fsp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9066 0.43
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9067
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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9068 > <Sp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9069 6
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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9070
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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9071 > <MolecularComplexity>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9072 69
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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9073
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9074 $$$$
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9075 Methylergometrine
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9076 NPC 12051113412D
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deepakjadmin
parents:
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9077
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
parents:
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deepakjadmin
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deepakjadmin
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:
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
parents:
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
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deepakjadmin
parents:
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9110 7 8 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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9119 16 17 1 0 0 0 0
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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9124 21 22 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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9127 23 24 2 0 0 0 0
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deepakjadmin
parents:
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9128 9 24 1 0 0 0 0
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deepakjadmin
parents:
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9129 22 25 1 0 0 0 0
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deepakjadmin
parents:
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9130 15 25 1 0 0 0 0
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deepakjadmin
parents:
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9131 18 25 2 0 0 0 0
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deepakjadmin
parents:
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9132 M END
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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9133 > <Name>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9134 Methylergometrine
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9135
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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9137 C20H25N3O2
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9138
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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9139 > <MolecularWeight>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9140 339.43
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9141
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9143 339.1947
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9144
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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9145 > <HeavyAtoms>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9146 25
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9147
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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9148 > <Rings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9149 4
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9150
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9151 > <AromaticRings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9152 2
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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9153
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9155 318.06
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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9156
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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9157 > <RotatableBonds>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9158 4
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9159
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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9160 > <HydrogenBondDonors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9161 3
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9162
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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9163 > <HydrogenBondAcceptors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9164 5
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9165
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9167 2.91
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9168
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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9169 > <SMR>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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9170 101.13
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9171
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9172 > <TPSA>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9173 68.36
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9174
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9176 0.45
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9177
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9179 9
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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9180
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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9181 > <MolecularComplexity>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9182 70
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9183
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9184 $$$$
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9185 Loxoribine
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9186 NPC 12051113412D
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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9187
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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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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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
parents:
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9234 20 23 1 0 0 0 0
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deepakjadmin
parents:
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deepakjadmin
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9236 5 9 1 0 0 0 0
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deepakjadmin
parents:
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9237 12 17 1 0 0 0 0
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deepakjadmin
parents:
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9238 13 14 1 0 0 0 0
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deepakjadmin
parents:
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9239 M END
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deepakjadmin
parents:
diff changeset
9240 > <Name>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9241 Loxoribine
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deepakjadmin
parents:
diff changeset
9242
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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9243 > <MolecularFormula>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9244 C13H17N5O6
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deepakjadmin
parents:
diff changeset
9245
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deepakjadmin
parents:
diff changeset
9246 > <MolecularWeight>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9247 339.30
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deepakjadmin
parents:
diff changeset
9248
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deepakjadmin
parents:
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9249 > <ExactMass>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9250 339.1179
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deepakjadmin
parents:
diff changeset
9251
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deepakjadmin
parents:
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9252 > <HeavyAtoms>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9253 24
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9254
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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9255 > <Rings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9256 3
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9257
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deepakjadmin
parents:
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9258 > <AromaticRings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9259 2
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deepakjadmin
parents:
diff changeset
9260
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deepakjadmin
parents:
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9261 > <MolecularVolume>
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deepakjadmin
parents:
diff changeset
9262 269.12
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deepakjadmin
parents:
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9263
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deepakjadmin
parents:
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9264 > <RotatableBonds>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9265 4
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9266
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deepakjadmin
parents:
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9267 > <HydrogenBondDonors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9268 5
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9269
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deepakjadmin
parents:
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9270 > <HydrogenBondAcceptors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9271 11
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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9272
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deepakjadmin
parents:
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9273 > <SLogP>
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deepakjadmin
parents:
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9274 0.05
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deepakjadmin
parents:
diff changeset
9275
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deepakjadmin
parents:
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9276 > <SMR>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9277 84.41
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9278
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9279 > <TPSA>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9280 170.69
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9281
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9282 > <Fsp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9283 0.46
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9284
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9285 > <Sp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9286 6
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9287
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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9288 > <MolecularComplexity>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9289 76
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9290
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9291 $$$$
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deepakjadmin
parents:
diff changeset
9292 Drostanolone
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9293 NPC 12051113412D
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deepakjadmin
parents:
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9294
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
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deepakjadmin
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deepakjadmin
parents:
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9299 -0.7582 0.3284 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
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deepakjadmin
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deepakjadmin
parents:
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9301 -0.7582 1.1534 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
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deepakjadmin
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deepakjadmin
parents:
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deepakjadmin
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deepakjadmin
parents:
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deepakjadmin
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deepakjadmin
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
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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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9319 2 3 1 0 0 0 0
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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9325 9 8 1 1 0 0 0
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deepakjadmin
parents:
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deepakjadmin
parents:
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9327 10 11 1 6 0 0 0
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deepakjadmin
parents:
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9328 11 12 1 0 0 0 0
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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9332 10 15 1 0 0 0 0
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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9340 20 21 1 0 0 0 0
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deepakjadmin
parents:
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9341 2 21 1 0 0 0 0
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deepakjadmin
parents:
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9342 21 22 2 0 0 0 0
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deepakjadmin
parents:
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9343 M END
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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9344 > <Name>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9345 Drostanolone
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9346
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9347 > <MolecularFormula>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9348 C20H32O2
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9349
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9350 > <MolecularWeight>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9351 304.47
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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9352
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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9354 304.2402
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9355
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9356 > <HeavyAtoms>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9357 22
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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9358
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9359 > <Rings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9360 4
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9361
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9362 > <AromaticRings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9363 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9364
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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9365 > <MolecularVolume>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9366 320.06
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9367
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9368 > <RotatableBonds>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9369 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9370
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9371 > <HydrogenBondDonors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9372 1
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9373
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9374 > <HydrogenBondAcceptors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9375 2
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9376
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9377 > <SLogP>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9378 4.49
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9379
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9380 > <SMR>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9381 87.80
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9382
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9383 > <TPSA>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9384 37.30
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9385
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9386 > <Fsp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9387 0.95
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9388
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9389 > <Sp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9390 19
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9391
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9392 > <MolecularComplexity>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9393 37
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9394
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9395 $$$$
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9396 Cefuzonam
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9397 NPC 12051113412D
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9398
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9399 33 36 0 0 0 0 999 V2000
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9400 6.2416 -4.1875 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9401 5.5683 -4.6742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9403 6.6541 -5.4625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9405 1.1833 -3.4416 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
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9596 M SAL 1 1 29
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9597 M SBL 1 1 34
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9598 M SMT 1 Me
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9599 M SAL 2 3 28 32 33
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9600 M SBL 2 1 33
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9601 M SMT 2 COOH
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9602 M SAL 3 1 30
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9603 M SBL 3 1 32
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9604 M SMT 3 Me
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9605 M SAL 4 1 31
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9606 M SBL 4 1 31
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9607 M SMT 4 Me
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9608 M END
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9609 > <Name>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9610 Dicloxacillin
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9611
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9612 > <MolecularFormula>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9613 C19H17Cl2N3O5S
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9614
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9615 > <MolecularWeight>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9616 470.33
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9617
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9618 > <ExactMass>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9619 469.0266
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9620
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9621 > <HeavyAtoms>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9622 30
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9623
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9624 > <Rings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9625 4
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9626
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9627 > <AromaticRings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9628 2
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9629
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9630 > <MolecularVolume>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9631 370.78
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9632
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9633 > <RotatableBonds>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9634 4
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9635
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9636 > <HydrogenBondDonors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9637 2
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9638
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9639 > <HydrogenBondAcceptors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9640 8
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9641
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9642 > <SLogP>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9643 4.35
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9644
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9645 > <SMR>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9646 113.73
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9647
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9648 > <TPSA>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9649 112.74
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9650
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9651 > <Fsp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9652 0.37
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9653
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9654 > <Sp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9655 7
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9656
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9657 > <MolecularComplexity>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9658 78
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9659
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9660 $$$$
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9661 Bekanamycin
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9662 NPC 12051113412D
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9663
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9664 33 35 0 0 0 0 999 V2000
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9665 0.9063 -0.3869 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9666 0.0815 -0.3869 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9667 1.6394 0.4378 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9668 1.3205 -1.0861 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9669 -0.3360 -1.0861 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9670 -0.4481 0.5330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9671 2.3456 0.9402 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9672 0.9063 -1.8126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9673 2.1588 -1.0861 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9674 -1.2491 -1.0658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9675 0.0815 -1.8126 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9676 3.1703 0.9402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9677 1.9348 1.6191 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9678 -2.1995 -1.0794 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9679 -0.4481 -2.6034 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9680 3.5641 1.6191 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9681 2.3218 2.3557 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9682 1.1846 1.6021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9683 -2.6171 -0.3530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9684 -2.6374 -1.7786 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9685 3.1533 2.3592 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9686 4.3516 1.6394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9687 1.6938 2.9192 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9688 -3.4420 -0.3530 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9689 -3.4420 -1.7786 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9690 -2.4575 -2.5050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9691 3.7304 2.8819 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9692 4.7454 2.3557 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9693 -3.8559 -1.0794 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9694 -4.0156 0.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9695 -3.8357 -2.4881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9696 -4.6434 -1.0896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9697 -3.6489 1.2457 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9698 1 2 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9699 1 3 1 1 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9700 1 4 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9701 2 5 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9702 2 6 1 6 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9703 7 3 1 6 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9705 4 9 1 6 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9706 5 10 1 1 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9708 7 12 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9709 7 13 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9710 14 10 1 6 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9711 11 15 1 6 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9712 12 16 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9713 13 17 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9714 13 18 1 6 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9715 14 19 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9716 14 20 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9717 16 21 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9718 16 22 1 1 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9719 17 23 1 1 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9720 19 24 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9721 20 25 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9722 20 26 1 6 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9723 21 27 1 6 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9724 22 28 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9725 24 29 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9726 24 30 1 1 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9727 25 31 1 1 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9728 29 32 1 6 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9729 30 33 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9730 8 11 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9731 17 21 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9732 25 29 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9733 M END
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9734 > <Name>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9735 Bekanamycin
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9736
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9737 > <MolecularFormula>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9738 C18H36N4O11
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9739
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9740 > <MolecularWeight>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9741 484.50
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9742
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9743 > <ExactMass>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9744 484.2381
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9745
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9746 > <HeavyAtoms>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9747 33
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9748
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9749 > <Rings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9750 3
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9751
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9752 > <AromaticRings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9753 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9754
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9755 > <MolecularVolume>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9756 423.57
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9757
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9758 > <RotatableBonds>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9759 6
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9760
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9761 > <HydrogenBondDonors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9762 11
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9763
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9764 > <HydrogenBondAcceptors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9765 15
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9766
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9767 > <SLogP>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9768 -2.43
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9769
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9770 > <SMR>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9771 116.45
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9772
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9773 > <TPSA>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9774 286.75
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9775
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9776 > <Fsp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9777 1.00
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9778
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9779 > <Sp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9780 18
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9781
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9782 > <MolecularComplexity>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9783 49
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9784
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9785 $$$$
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9786 Furazabol
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9787 NPC 12051113412D
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9788
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9789 28 32 0 0 0 0 999 V2000
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9790 -0.0174 0.0696 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9791 0.7008 -0.3482 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9792 -0.7399 -0.3482 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9793 -0.0174 0.9010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9794 1.4212 0.0696 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9795 0.7008 -1.1817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9796 -0.7399 -1.1817 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9797 -1.4451 0.0696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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4816e4a8ae95 Uploaded
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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4816e4a8ae95 Uploaded
deepakjadmin
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deepakjadmin
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deepakjadmin
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4816e4a8ae95 Uploaded
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4816e4a8ae95 Uploaded
deepakjadmin
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9883
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deepakjadmin
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4816e4a8ae95 Uploaded
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deepakjadmin
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9886
4816e4a8ae95 Uploaded
deepakjadmin
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4816e4a8ae95 Uploaded
deepakjadmin
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deepakjadmin
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9889
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deepakjadmin
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deepakjadmin
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9892
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deepakjadmin
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deepakjadmin
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deepakjadmin
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4816e4a8ae95 Uploaded
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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diff changeset
9990
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9991 > <Rings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9992 3
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9993
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9994 > <AromaticRings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9995 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9996
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9997 > <MolecularVolume>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9998 423.57
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
9999
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10000 > <RotatableBonds>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10001 6
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10002
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10003 > <HydrogenBondDonors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10004 11
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10005
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10006 > <HydrogenBondAcceptors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10007 15
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10008
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10009 > <SLogP>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10010 -2.43
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10011
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10012 > <SMR>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10013 116.45
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10014
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10015 > <TPSA>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10016 286.75
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10017
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10018 > <Fsp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10019 1.00
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10020
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10021 > <Sp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10022 18
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10023
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10024 > <MolecularComplexity>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10025 48
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10026
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10027 $$$$
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10028 Fumagillin
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10029 NPC 12051113412D
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10030
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10031 33 35 0 0 1 0 999 V2000
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10032 1.9520 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10033 2.3645 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10034 1.9520 1.1270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10035 2.3645 0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10036 1.9520 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10037 1.1270 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10038 0.7145 0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10039 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10040 0.0000 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10041 1.1270 1.1270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10042 0.7145 1.8414 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10043 1.3465 2.3717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10044 -0.0608 1.5593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10045 0.0825 2.3717 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10046 -0.1997 3.1470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10047 -1.0121 3.2902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10048 -1.2943 4.0655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10049 -2.1068 4.2088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10050 -0.7640 4.6975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10051 3.1895 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10052 3.6020 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10053 3.1895 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10054 4.4270 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10055 4.8395 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10056 5.6645 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10057 6.0770 -1.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10058 6.9020 -1.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10059 7.3145 -2.4454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10060 8.1395 -2.4454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10061 8.5520 -3.1599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10062 9.3770 -3.1599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10063 9.7895 -2.4454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10064 9.7895 -3.8743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10065 1 2 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10066 3 2 1 6 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10067 3 4 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10068 4 5 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10069 5 6 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10070 6 7 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10071 7 8 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10072 8 9 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10073 7 9 1 1 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10074 7 10 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10075 3 10 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10076 11 10 1 1 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10077 11 12 1 6 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10078 11 13 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10079 13 14 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10080 11 14 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10081 14 15 1 6 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10082 15 16 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10083 16 17 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10084 17 18 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10085 17 19 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10086 4 20 1 6 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10087 20 21 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10088 21 22 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10089 21 23 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10090 23 24 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10091 24 25 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10092 25 26 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10093 26 27 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10094 27 28 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10095 28 29 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10096 29 30 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10097 30 31 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10098 31 32 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10099 31 33 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10100 M END
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10101 > <Name>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10102 Fumagillin
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10103
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10104 > <MolecularFormula>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10105 C26H34O7
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10106
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10107 > <MolecularWeight>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10108 458.54
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10109
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10110 > <ExactMass>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10111 458.2305
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10112
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10113 > <HeavyAtoms>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10114 33
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10115
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10116 > <Rings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10117 3
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10118
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10119 > <AromaticRings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10120 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10121
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10122 > <MolecularVolume>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10123 464.33
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10124
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10125 > <RotatableBonds>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10126 11
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10127
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10128 > <HydrogenBondDonors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10129 1
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10130
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10131 > <HydrogenBondAcceptors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10132 7
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10133
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10134 > <SLogP>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10135 5.63
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10136
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10137 > <SMR>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10138 126.66
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10139
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10140 > <TPSA>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10141 97.89
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10142
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10143 > <Fsp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10144 0.54
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10145
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10146 > <Sp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10147 14
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10148
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10149 > <MolecularComplexity>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10150 49
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10151
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10152 $$$$
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10153 Fluprednisolone
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10154 NPC 12051113412D
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10155
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10156 30 33 0 0 0 0 999 V2000
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10157 0.2040 -0.5602 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10158 0.9095 -0.1418 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10159 -0.5048 -0.1972 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10160 0.2040 -1.4629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10161 0.8992 0.6467 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10168 0.7228 1.5459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10171 -1.9401 -0.2214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10173 -1.0686 1.1309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10174 -0.4565 -2.7425 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10175 1.6462 1.7258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
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parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
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parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10183 -3.3407 -1.9228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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deepakjadmin
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deepakjadmin
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
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deepakjadmin
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deepakjadmin
parents:
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deepakjadmin
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deepakjadmin
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deepakjadmin
parents:
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deepakjadmin
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deepakjadmin
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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10210 21 25 1 0 0 0 0
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deepakjadmin
parents:
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10211 23 26 1 0 0 0 0
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deepakjadmin
parents:
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10212 25 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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10215 10 13 1 0 0 0 0
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deepakjadmin
parents:
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10216 22 25 1 0 0 0 0
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deepakjadmin
parents:
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10217 1 28 1 1 0 0 0
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deepakjadmin
parents:
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10218 2 29 1 6 0 0 0
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deepakjadmin
parents:
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10219 3 30 1 6 0 0 0
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deepakjadmin
parents:
diff changeset
10220 M END
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10221 > <Name>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10222 Fluprednisolone
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10223
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10224 > <MolecularFormula>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10225 C21H27FO5
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10226
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10227 > <MolecularWeight>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10228 378.43
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10229
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10230 > <ExactMass>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10231 378.1843
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10232
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10233 > <HeavyAtoms>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10234 27
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10235
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10236 > <Rings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10237 4
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10238
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10239 > <AromaticRings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10240 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10241
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10242 > <MolecularVolume>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10243 361.88
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10244
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10245 > <RotatableBonds>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10246 2
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10247
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10248 > <HydrogenBondDonors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10249 3
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10250
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10251 > <HydrogenBondAcceptors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10252 5
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10253
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10254 > <SLogP>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10255 2.65
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10256
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10257 > <SMR>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10258 97.35
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10259
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10260 > <TPSA>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10261 94.83
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10262
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10263 > <Fsp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10264 0.71
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10265
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10266 > <Sp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10267 15
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10268
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10269 > <MolecularComplexity>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10270 52
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10271
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10272 $$$$
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10273 Etisomicin
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10274 NPC 12051113412D
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10275
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10276 32 34 0 0 0 0 999 V2000
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10277 6.7428 -1.1965 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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10278 7.4449 -2.4387 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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10279 6.7428 -2.0274 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10280 4.5866 -0.7603 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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10281 5.2971 -1.1840 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10282 3.8637 -1.1674 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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10283 6.0116 -0.7728 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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10284 7.4449 -3.2530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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10285 6.7303 -3.6643 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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10286 3.8512 -1.9900 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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10287 6.0116 -3.2530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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10288 8.1678 -2.0274 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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10289 7.4449 -0.7852 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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10290 5.2888 -2.0067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10291 8.1678 -1.1965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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10292 5.3012 -3.6643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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10293 4.5783 -2.4179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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10294 5.3012 -4.4869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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10295 6.7303 -4.4869 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10296 6.0199 -4.9064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10297 3.1450 -0.7478 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10298 4.5991 0.0623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10299 6.0199 -2.4428 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10300 7.4449 0.0374 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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10301 8.8783 -2.4428 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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10302 3.8429 -2.8125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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10303 7.4449 -4.8982 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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10304 3.8803 -3.6518 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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10305 3.0121 -1.6825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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10306 4.5908 -3.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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10310 3 1 1 0 0 0 0
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deepakjadmin
parents:
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10311 4 5 1 0 0 0 0
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deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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10313 6 4 1 0 0 0 0
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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10318 11 9 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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10319 12 15 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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10321 14 5 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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10322 15 13 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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10323 16 11 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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10324 17 14 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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10325 18 20 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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10326 19 9 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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10327 20 19 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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10328 6 21 1 1 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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10329 4 22 1 6 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10330 3 23 1 6 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10331 13 24 1 6 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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10332 12 25 1 6 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10333 10 26 1 1 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10334 19 27 1 6 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10335 28 30 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10336 29 10 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10337 30 16 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10338 31 21 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10339 32 31 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10340 2 12 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10341 6 10 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10342 16 18 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10343 M END
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10344 > <Name>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10345 Etisomicin
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10346
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10347 > <MolecularFormula>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10348 C20H39N5O7
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10349
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10350 > <MolecularWeight>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10351 461.55
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10352
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10353 > <ExactMass>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10354 461.2849
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10355
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10356 > <HeavyAtoms>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10357 32
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10358
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10359 > <Rings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10360 3
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10361
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10362 > <AromaticRings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10363 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10364
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10365 > <MolecularVolume>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10366 431.37
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10367
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10368 > <RotatableBonds>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10369 7
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10370
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10371 > <HydrogenBondDonors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10372 8
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10373
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10374 > <HydrogenBondAcceptors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10375 12
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10376
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10377 > <SLogP>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10378 0.54
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10379
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10380 > <SMR>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10381 121.86
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10382
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10383 > <TPSA>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10384 217.86
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10385
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10386 > <Fsp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10387 0.90
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10388
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10389 > <Sp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10390 18
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10391
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10392 > <MolecularComplexity>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10393 62
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10394
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10395 $$$$
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10396 Lisuride
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10397 NPC 12051113412D
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10398
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10399 25 28 0 0 1 0 999 V2000
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deepakjadmin
parents:
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10400 3.5439 -1.8501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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deepakjadmin
parents:
diff changeset
10401 2.8901 -1.3483 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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10402 2.8051 -0.5287 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
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deepakjadmin
parents:
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10403 3.5816 -0.2530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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deepakjadmin
parents:
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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10437 13 14 1 0 0 0 0
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deepakjadmin
parents:
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10438 14 15 1 0 0 0 0
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deepakjadmin
parents:
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10439 15 16 2 0 0 0 0
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deepakjadmin
parents:
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10440 16 17 1 0 0 0 0
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deepakjadmin
parents:
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10441 17 18 1 0 0 0 0
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deepakjadmin
parents:
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10442 18 19 1 0 0 0 0
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deepakjadmin
parents:
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deepakjadmin
parents:
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10444 20 21 1 0 0 0 0
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deepakjadmin
parents:
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10445 21 22 2 0 0 0 0
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deepakjadmin
parents:
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deepakjadmin
parents:
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10447 13 23 1 0 0 0 0
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deepakjadmin
parents:
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10448 23 24 2 0 0 0 0
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deepakjadmin
parents:
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10449 9 24 1 0 0 0 0
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deepakjadmin
parents:
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10450 22 25 1 0 0 0 0
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deepakjadmin
parents:
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10451 15 25 1 0 0 0 0
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deepakjadmin
parents:
diff changeset
10452 18 25 2 0 0 0 0
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deepakjadmin
parents:
diff changeset
10453 M END
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10454 > <Name>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10455 Lisuride
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10456
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10457 > <MolecularFormula>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10458 C20H26N4O
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10459
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10460 > <MolecularWeight>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10461 338.45
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10462
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10463 > <ExactMass>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10464 338.2107
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10465
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10466 > <HeavyAtoms>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10467 25
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10468
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10469 > <Rings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10470 4
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10471
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10472 > <AromaticRings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10473 2
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10474
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10475 > <MolecularVolume>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10476 320.27
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10477
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10478 > <RotatableBonds>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10479 5
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10480
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10481 > <HydrogenBondDonors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10482 2
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10483
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10484 > <HydrogenBondAcceptors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10485 5
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10486
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10487 > <SLogP>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10488 4.11
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10489
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10490 > <SMR>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10491 104.06
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10492
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10493 > <TPSA>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10494 51.37
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10495
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10496 > <Fsp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10497 0.45
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10498
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10499 > <Sp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10500 9
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10501
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10502 > <MolecularComplexity>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10503 65
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10504
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10505 $$$$
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10506 Cilengitide
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10507 NPC 12051113412D
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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10508
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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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10574 5 6 1 0 0 0 0
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deepakjadmin
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10575 15 16 1 0 0 0 0
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deepakjadmin
parents:
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deepakjadmin
parents:
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10577 21 25 1 0 0 0 0
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deepakjadmin
parents:
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10578 34 35 2 0 0 0 0
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deepakjadmin
parents:
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10579 15 17 2 0 0 0 0
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deepakjadmin
parents:
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10580 34 36 1 0 0 0 0
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deepakjadmin
parents:
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10581 18 4 1 0 0 0 0
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deepakjadmin
parents:
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10582 5 7 1 0 0 0 0
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deepakjadmin
parents:
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10583 28 29 1 0 0 0 0
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deepakjadmin
parents:
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10584 37 38 2 0 0 0 0
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deepakjadmin
parents:
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10585 1 2 1 0 0 0 0
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deepakjadmin
parents:
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10586 38 39 1 0 0 0 0
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deepakjadmin
parents:
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10587 18 19 1 0 0 0 0
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deepakjadmin
parents:
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10588 39 40 2 0 0 0 0
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deepakjadmin
parents:
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10589 19 21 1 0 0 0 0
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deepakjadmin
parents:
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10590 40 41 1 0 0 0 0
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deepakjadmin
parents:
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10591 21 20 2 0 0 0 0
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deepakjadmin
parents:
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10592 41 42 2 0 0 0 0
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deepakjadmin
parents:
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10593 42 37 1 0 0 0 0
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deepakjadmin
parents:
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10594 12 38 1 0 0 0 0
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deepakjadmin
parents:
diff changeset
10595 M END
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10596 > <Name>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10597 Cilengitide
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10598
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10599 > <MolecularFormula>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10600 C27H40N8O7
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10601
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10602 > <MolecularWeight>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10603 588.66
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10604
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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10605 > <ExactMass>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10606 588.3020
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10607
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10608 > <HeavyAtoms>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10609 42
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10610
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10611 > <Rings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10612 2
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10613
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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10614 > <AromaticRings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10615 1
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10616
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10617 > <MolecularVolume>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10618 563.17
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10619
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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10620 > <RotatableBonds>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10621 10
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10622
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10623 > <HydrogenBondDonors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10624 8
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10625
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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10626 > <HydrogenBondAcceptors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10627 15
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10628
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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10629 > <SLogP>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10630 -0.25
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10631
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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10632 > <SMR>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10633 154.78
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10634
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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10635 > <TPSA>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10636 235.91
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10637
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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10638 > <Fsp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10639 0.52
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10640
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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10641 > <Sp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10642 14
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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10643
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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10644 > <MolecularComplexity>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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10645 68
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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10646
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10647 $$$$
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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10648 Acitretin
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10649 NPC 12051113412D
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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10650
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
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deepakjadmin
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deepakjadmin
parents:
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
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10665 3.9159 0.8706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
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deepakjadmin
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deepakjadmin
parents:
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10670 6.0821 1.2501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
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deepakjadmin
parents:
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10674 7.5615 2.0528 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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deepakjadmin
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10675 8.2330 0.8096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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deepakjadmin
parents:
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10676 1 2 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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10684 5 10 2 0 0 0 0
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deepakjadmin
parents:
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10685 5 11 1 0 0 0 0
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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10688 12 14 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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10692 17 18 2 0 0 0 0
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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10695 19 21 1 0 0 0 0
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deepakjadmin
parents:
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10696 20 22 1 0 0 0 0
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deepakjadmin
parents:
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deepakjadmin
parents:
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10698 22 24 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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10699 7 10 1 0 0 0 0
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deepakjadmin
parents:
diff changeset
10700 M END
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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10701 > <Name>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10702 Acitretin
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10703
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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10704 > <MolecularFormula>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10705 C21H26O3
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10706
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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10707 > <MolecularWeight>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10708 326.43
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10709
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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10710 > <ExactMass>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10711 326.1882
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10712
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10713 > <HeavyAtoms>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10714 24
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10715
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10716 > <Rings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10717 1
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10718
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10719 > <AromaticRings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10720 1
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10721
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10722 > <MolecularVolume>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10723 353.85
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10724
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10725 > <RotatableBonds>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10726 6
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10727
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10728 > <HydrogenBondDonors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10729 1
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10730
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10731 > <HydrogenBondAcceptors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10732 3
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10733
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10734 > <SLogP>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10735 5.17
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10736
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10737 > <SMR>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10738 100.53
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10739
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10740 > <TPSA>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10741 46.53
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10742
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10743 > <Fsp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10744 0.29
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10745
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10746 > <Sp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10747 6
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10748
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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10749 > <MolecularComplexity>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10750 36
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10751
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10752 $$$$
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10753 Drospirenone
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10754 NPC 12051113412D
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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10755
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10756 30 36 0 0 0 0 999 V2000
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
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parents:
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4816e4a8ae95 Uploaded
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deepakjadmin
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deepakjadmin
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4816e4a8ae95 Uploaded
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deepakjadmin
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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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10783 -0.4631 -3.0412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
parents:
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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10807 10 11 1 0 0 0 0
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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10810 10 12 1 0 0 0 0
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deepakjadmin
parents:
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10811 7 24 2 0 0 0 0
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deepakjadmin
parents:
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deepakjadmin
parents:
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10813 3 25 2 0 0 0 0
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deepakjadmin
parents:
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deepakjadmin
parents:
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10815 10 26 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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10819 16 28 1 1 0 0 0
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deepakjadmin
parents:
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10820 1 2 1 1 0 0 0
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deepakjadmin
parents:
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deepakjadmin
parents:
diff changeset
10822 17 30 1 6 0 0 0
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deepakjadmin
parents:
diff changeset
10823 M END
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10824 > <Name>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10825 Drospirenone
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10826
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10827 > <MolecularFormula>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10828 C24H30O3
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10829
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10830 > <MolecularWeight>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10831 366.49
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10832
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10833 > <ExactMass>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10834 366.2195
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10835
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10836 > <HeavyAtoms>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10837 27
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10838
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10839 > <Rings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10840 7
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10841
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10842 > <AromaticRings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10843 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10844
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10845 > <MolecularVolume>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10846 355.69
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10847
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10848 > <RotatableBonds>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10849 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10850
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10851 > <HydrogenBondDonors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10852 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10853
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10854 > <HydrogenBondAcceptors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10855 3
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10856
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10857 > <SLogP>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10858 4.59
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10859
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10860 > <SMR>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10861 100.01
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10862
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10863 > <TPSA>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10864 45.44
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10865
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10866 > <Fsp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10867 0.83
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10868
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10869 > <Sp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10870 20
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10871
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10872 > <MolecularComplexity>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10873 41
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10874
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10875 $$$$
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10876 Estrofurate
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10877 NPC 12051113412D
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10878
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10879 30 34 0 0 0 0 999 V2000
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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10881 1.2898 1.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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10882 1.0268 0.6285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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10883 1.6902 0.1371 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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10884 2.3577 0.6168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
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4816e4a8ae95 Uploaded
deepakjadmin
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4816e4a8ae95 Uploaded
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parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
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deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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10897 0.9755 -1.0987 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
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4816e4a8ae95 Uploaded
deepakjadmin
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deepakjadmin
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4816e4a8ae95 Uploaded
deepakjadmin
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4816e4a8ae95 Uploaded
deepakjadmin
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4816e4a8ae95 Uploaded
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4816e4a8ae95 Uploaded
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4816e4a8ae95 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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10923 4 5 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
parents:
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deepakjadmin
parents:
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10928 5 1 1 0 0 0 0
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deepakjadmin
parents:
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10929 7 23 1 0 0 0 0
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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10932 24 25 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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10933 10 14 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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10934 24 26 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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10935 22 4 1 6 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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10936 11 12 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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10937 22 27 1 1 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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10938 12 13 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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10939 18 28 1 1 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10940 13 15 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10941 19 29 1 6 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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10942 14 15 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10943 14 30 1 6 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10944 M END
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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10945 > <Name>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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10946 Estrofurate
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10947
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10948 > <MolecularFormula>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10949 C24H26O4
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10950
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10951 > <MolecularWeight>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10952 378.46
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10953
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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10954 > <ExactMass>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10955 378.1831
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10956
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10957 > <HeavyAtoms>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10958 28
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10959
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10960 > <Rings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10961 5
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10962
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10963 > <AromaticRings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10964 2
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10965
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10966 > <MolecularVolume>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10967 356.84
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10968
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10969 > <RotatableBonds>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10970 3
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10971
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10972 > <HydrogenBondDonors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10973 1
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10974
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10975 > <HydrogenBondAcceptors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10976 4
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10977
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10978 > <SLogP>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10979 4.87
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10980
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10981 > <SMR>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10982 104.95
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10983
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10984 > <TPSA>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10985 59.67
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10986
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10987 > <Fsp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10988 0.46
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10989
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10990 > <Sp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10991 11
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10992
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10993 > <MolecularComplexity>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10994 51
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10995
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10996 $$$$
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10997 Levocabastine
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10998 NPC 12051113412D
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
10999
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11000 32 35 0 0 0 0 999 V2000
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11007 6.7616 -3.2587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11008 5.4257 -1.1803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11010 5.4797 -2.5267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11013 8.4400 -3.2411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11014 7.1755 -3.9661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11015 5.0406 -1.8374 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11017 4.3085 -1.8521 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11020 3.1050 -1.1376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11024 1.9192 -1.2161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11025 2.5014 -3.2411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11026 1.2516 -2.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11027 0.9658 -1.2161 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11028 1.9836 -3.8946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11029 0.7333 -3.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11030 1.2194 -3.8946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11031 0.7158 -4.5839 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11032 4.7698 -1.0275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11033 1 2 1 1 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11034 1 3 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11035 1 4 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11036 1 5 1 6 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11037 2 6 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11038 2 7 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11039 3 8 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11040 3 9 1 1 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11041 4 10 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11042 5 11 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11043 5 12 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11044 6 13 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11045 7 14 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11046 8 15 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11047 13 16 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11048 15 17 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11049 17 18 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11050 17 19 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11051 18 20 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11052 19 21 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11053 20 22 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11054 22 23 1 6 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11055 22 24 1 1 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11056 23 25 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11057 23 26 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11058 24 27 3 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11059 25 28 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11060 26 29 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11061 28 30 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11062 30 31 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11063 10 15 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11064 14 16 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11065 21 22 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11066 29 30 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11067 17 32 1 6 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11068 M END
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11069 > <Name>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11070 Levocabastine
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11071
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11072 > <MolecularFormula>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11073 C26H29FN2O2
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11074
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11075 > <MolecularWeight>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11076 420.52
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11077
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11078 > <ExactMass>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11079 420.2213
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11080
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11081 > <HeavyAtoms>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11082 31
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11083
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11084 > <Rings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11085 4
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11086
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11087 > <AromaticRings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11088 2
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11089
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11090 > <MolecularVolume>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11091 409.01
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11092
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11093 > <RotatableBonds>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11094 4
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11095
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11096 > <HydrogenBondDonors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11097 1
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11098
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11099 > <HydrogenBondAcceptors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11100 4
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11101
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11102 > <SLogP>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11103 5.75
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11104
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11105 > <SMR>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11106 118.55
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11107
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11108 > <TPSA>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11109 64.33
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11110
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11111 > <Fsp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11112 0.46
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11113
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11114 > <Sp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11115 12
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11116
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11117 > <MolecularComplexity>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11118 60
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11119
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11120 $$$$
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11121 Nivacortol
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11122 NPC 12051113412D
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11123
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11124 35 40 0 0 0 0 999 V2000
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
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diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
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4816e4a8ae95 Uploaded
deepakjadmin
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4816e4a8ae95 Uploaded
deepakjadmin
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
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deepakjadmin
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4816e4a8ae95 Uploaded
deepakjadmin
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4816e4a8ae95 Uploaded
deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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4816e4a8ae95 Uploaded
deepakjadmin
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4816e4a8ae95 Uploaded
deepakjadmin
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diff changeset
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4816e4a8ae95 Uploaded
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11200 M END
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11215
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11251
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11353 > <Name>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11354 Deserpidine
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11355
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11356 > <MolecularFormula>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11357 C32H38N2O8
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11358
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11359 > <MolecularWeight>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11360 578.65
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11361
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11362 > <ExactMass>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11363 578.2628
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11364
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11365 > <HeavyAtoms>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11366 42
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11367
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11368 > <Rings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11369 6
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11370
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11371 > <AromaticRings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11372 2
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11373
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11374 > <MolecularVolume>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11375 534.76
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11376
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11377 > <RotatableBonds>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11378 9
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11379
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11380 > <HydrogenBondDonors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11381 1
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11382
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11383 > <HydrogenBondAcceptors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11384 10
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11385
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11386 > <SLogP>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11387 5.42
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11388
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11389 > <SMR>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11390 157.30
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11391
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11392 > <TPSA>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11393 104.79
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11394
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11395 > <Fsp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11396 0.50
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11397
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11398 > <Sp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11399 16
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11400
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11401 > <MolecularComplexity>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11402 65
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11403
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11404 $$$$
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11405 Epicriptine
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11406 NPC 12051113412D
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11407
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11408 46 52 0 0 1 0 999 V2000
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11410 -1.7713 -0.0808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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11411 -2.4859 -0.4766 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11412 -2.5081 -1.3103 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11413 -3.2340 -1.7058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11414 -3.9276 -1.2790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11415 -4.7299 -1.4685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11416 -5.1517 -0.7608 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11417 -4.6032 -0.1194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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11418 -4.6245 0.7245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11419 -3.9245 1.1611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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11420 -3.1967 0.7671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11421 -3.1786 -0.0518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11422 -3.8810 -0.4648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11423 -1.8118 -1.7329 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11424 -1.8194 -2.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11425 -1.0869 -1.3357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11426 -2.4859 0.3484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11427 -2.5081 -2.1353 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11428 -0.3455 -0.1168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11429 0.3588 -0.5464 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11430 -0.3256 0.7079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11431 1.0830 -0.1513 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11432 1.2538 1.1726 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11433 0.6875 0.5727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11434 1.8938 0.0011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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deepakjadmin
parents:
diff changeset
11435 1.9993 0.8193 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11436 1.0830 -0.9763 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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11437 1.7975 -1.3888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11438 0.3685 -1.3888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11439 1.9993 2.4694 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11440 2.7138 1.2318 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11441 2.7138 2.0568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11442 1.0073 3.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11443 0.6718 2.6088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11444 1.2849 2.0568 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11445 1.8278 3.2763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11446 2.4937 -0.5652 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11447 3.4283 2.4693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11448 3.4283 0.8193 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11449 4.1428 1.2318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11450 3.4283 -0.0057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11452 2.7138 0.4068 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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11456 3 2 1 0 0 0 0
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deepakjadmin
parents:
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11457 3 4 1 0 0 0 0
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deepakjadmin
parents:
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11458 4 5 1 0 0 0 0
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deepakjadmin
parents:
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11459 5 6 1 0 0 0 0
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deepakjadmin
parents:
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11460 6 7 2 0 0 0 0
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deepakjadmin
parents:
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11461 7 8 1 0 0 0 0
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deepakjadmin
parents:
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11462 8 9 1 0 0 0 0
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deepakjadmin
parents:
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11463 9 10 1 0 0 0 0
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deepakjadmin
parents:
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11464 10 11 2 0 0 0 0
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deepakjadmin
parents:
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deepakjadmin
parents:
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11466 12 13 2 0 0 0 0
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deepakjadmin
parents:
diff changeset
11467 3 13 1 0 0 0 0
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deepakjadmin
parents:
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11468 13 14 1 0 0 0 0
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deepakjadmin
parents:
diff changeset
11469 6 14 1 0 0 0 0
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deepakjadmin
parents:
diff changeset
11470 9 14 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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11474 1 17 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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deepakjadmin
parents:
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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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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11483 26 27 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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deepakjadmin
parents:
diff changeset
11491 32 33 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11493 31 37 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11494 34 35 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11495 35 36 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11496 34 37 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11497 36 31 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11498 26 38 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11499 33 39 2 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11500 32 40 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11501 40 41 1 6 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11502 40 42 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11503 42 43 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11504 32 44 1 1 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11505 24 45 1 6 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11506 36 46 1 1 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11507 M END
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11508 > <Name>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11509 Epicriptine
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11510
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11511 > <MolecularFormula>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11512 C32H43N5O5
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11513
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11514 > <MolecularWeight>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11515 577.71
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11516
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11517 > <ExactMass>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11518 577.3264
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11519
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11520 > <HeavyAtoms>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11521 42
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11522
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11523 > <Rings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11524 7
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11525
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11526 > <AromaticRings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11527 2
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11528
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11529 > <MolecularVolume>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11530 534.31
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11531
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11532 > <RotatableBonds>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11533 5
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11534
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11535 > <HydrogenBondDonors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11536 3
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11537
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11538 > <HydrogenBondAcceptors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11539 10
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11540
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11541 > <SLogP>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11542 4.37
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11543
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11544 > <SMR>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11545 159.31
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11546
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11547 > <TPSA>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11548 120.28
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11549
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11550 > <Fsp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11551 0.66
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11552
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11553 > <Sp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11554 21
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11555
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11556 > <MolecularComplexity>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11557 80
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11558
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11559 $$$$
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11560 Ceftibuten
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11561 NPC 12051113412D
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11562
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11563 28 30 0 0 0 0 999 V2000
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deepakjadmin
parents:
diff changeset
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deepakjadmin
parents:
diff changeset
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
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deepakjadmin
parents:
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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11599 4 9 1 0 0 0 0
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deepakjadmin
parents:
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11600 5 10 1 1 0 0 0
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deepakjadmin
parents:
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11601 6 11 1 0 0 0 0
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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11606 14 16 2 0 0 0 0
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deepakjadmin
parents:
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11607 15 17 1 0 0 0 0
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deepakjadmin
parents:
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11608 15 18 2 0 0 0 0
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deepakjadmin
parents:
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11609 17 19 2 0 0 0 0
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deepakjadmin
parents:
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11610 17 20 1 0 0 0 0
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deepakjadmin
parents:
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11611 19 21 1 0 0 0 0
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deepakjadmin
parents:
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11612 20 22 2 0 0 0 0
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deepakjadmin
parents:
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11613 22 23 1 0 0 0 0
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deepakjadmin
parents:
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11614 3 5 1 0 0 0 0
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deepakjadmin
parents:
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11615 8 11 1 0 0 0 0
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deepakjadmin
parents:
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11616 21 22 1 0 0 0 0
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deepakjadmin
parents:
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11617 2 24 1 6 0 0 0
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deepakjadmin
parents:
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11618 18 25 1 0 0 0 0
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deepakjadmin
parents:
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11619 25 26 1 0 0 0 0
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deepakjadmin
parents:
diff changeset
11620 26 27 1 0 0 0 0
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deepakjadmin
parents:
diff changeset
11621 26 28 2 0 0 0 0
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deepakjadmin
parents:
diff changeset
11622 M END
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11623 > <Name>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11624 Ceftibuten
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11625
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11626 > <MolecularFormula>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11627 C15H14N4O6S2
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11628
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11629 > <MolecularWeight>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11630 410.42
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11631
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11632 > <ExactMass>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11633 410.0355
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11634
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11635 > <HeavyAtoms>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11636 27
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11637
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11638 > <Rings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11639 3
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11640
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11641 > <AromaticRings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11642 1
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11643
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11644 > <MolecularVolume>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11645 332.72
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11646
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11647 > <RotatableBonds>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11648 6
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11649
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11650 > <HydrogenBondDonors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11651 4
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11652
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11653 > <HydrogenBondAcceptors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11654 10
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11655
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11656 > <SLogP>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11657 0.81
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11658
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11659 > <SMR>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11660 99.01
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11661
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11662 > <TPSA>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11663 162.92
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11664
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11665 > <Fsp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11666 0.27
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11667
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11668 > <Sp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11669 4
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11670
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11671 > <MolecularComplexity>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11672 65
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11673
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11674 $$$$
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11675 Dimyristoyl lecithin
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11676 NPC 12051113412D
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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11677
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
parents:
diff changeset
11930
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11931 > <HeavyAtoms>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11932 44
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11933
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11934 > <Rings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11935 3
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11936
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11937 > <AromaticRings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11938 2
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11939
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11940 > <MolecularVolume>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11941 656.27
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11942
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11943 > <RotatableBonds>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11944 17
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11945
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11946 > <HydrogenBondDonors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11947 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11948
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11949 > <HydrogenBondAcceptors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11950 4
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11951
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11952 > <SLogP>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11953 12.12
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11954
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11955 > <SMR>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11956 185.54
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11957
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11958 > <TPSA>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11959 46.83
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11960
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11961 > <Fsp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11962 0.67
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11963
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11964 > <Sp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11965 26
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11966
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11967 > <MolecularComplexity>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11968 49
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11969
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11970 $$$$
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deepakjadmin
parents:
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11971 Paramethasone
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
11972 NPC 12051113412D
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deepakjadmin
parents:
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11973
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
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deepakjadmin
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deepakjadmin
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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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11987 -2.6859 -0.9949 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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11988 -1.9714 -0.5824 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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11989 -1.2569 -0.9949 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
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deepakjadmin
parents:
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deepakjadmin
parents:
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11991 -0.5424 -0.5824 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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11992 -0.5424 0.2426 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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11993 -1.2569 0.6551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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deepakjadmin
parents:
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11994 0.1720 0.6551 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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11995 0.8865 0.2426 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
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deepakjadmin
parents:
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11996 0.8277 1.0655 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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11997 1.6711 0.4976 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
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deepakjadmin
parents:
diff changeset
11998 2.1465 1.1718 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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deepakjadmin
parents:
diff changeset
11999 1.6828 1.3225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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deepakjadmin
parents:
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deepakjadmin
parents:
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12001 0.9742 1.7451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
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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12020 15 9 1 0 0 0 0
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deepakjadmin
parents:
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deepakjadmin
parents:
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12022 17 15 1 1 0 0 0
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deepakjadmin
parents:
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12023 17 5 1 0 0 0 0
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deepakjadmin
parents:
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12024 17 18 1 0 0 0 0
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deepakjadmin
parents:
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12025 18 19 1 1 0 0 0
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deepakjadmin
parents:
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12026 18 20 1 0 0 0 0
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deepakjadmin
parents:
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12027 21 20 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12028 4 21 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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12029 21 22 1 1 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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12030 21 23 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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12031 23 2 1 0 0 0 0
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deepakjadmin
parents:
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12032 23 24 1 6 0 0 0
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deepakjadmin
parents:
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12033 23 25 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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12034 25 26 2 0 0 0 0
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deepakjadmin
parents:
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12035 25 27 1 0 0 0 0
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deepakjadmin
parents:
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12036 27 28 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12037 28 29 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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12038 29 30 1 0 0 0 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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12039 29 31 2 0 0 0 0
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deepakjadmin
parents:
diff changeset
12040 M APO 9 2 1 4 1 5 1 7 1 15 1 17 1 18 1 21 1 23 1
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12041 M END
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12042 > <Name>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12043 Paramethasone
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12044
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12045 > <MolecularFormula>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12046 C24H31FO6
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12047
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12048 > <MolecularWeight>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12049 434.50
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12050
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12051 > <ExactMass>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12052 434.2105
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12053
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12054 > <HeavyAtoms>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12055 31
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12056
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12057 > <Rings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12058 4
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12059
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12060 > <AromaticRings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12061 0
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12062
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12063 > <MolecularVolume>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12064 419.93
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12065
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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12066 > <RotatableBonds>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12067 4
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12068
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12069 > <HydrogenBondDonors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12070 2
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12071
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12072 > <HydrogenBondAcceptors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12073 6
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12074
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12075 > <SLogP>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12076 3.47
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12077
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12078 > <SMR>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12079 111.45
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12080
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12081 > <TPSA>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12082 100.90
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12083
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12084 > <Fsp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12085 0.71
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12086
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12087 > <Sp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12088 17
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12089
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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12090 > <MolecularComplexity>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12091 49
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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12092
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12093 $$$$
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12094 Cortivazol
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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12095 NPC 12051113412D
4816e4a8ae95 Uploaded
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parents:
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12096
4816e4a8ae95 Uploaded
deepakjadmin
parents:
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4816e4a8ae95 Uploaded
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parents:
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4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12316 > <MolecularFormula>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12317 C25H25ClN2O4S
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12318
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12319 > <MolecularWeight>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12320 485.00
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12321
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12322 > <ExactMass>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12323 484.1224
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12324
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12325 > <HeavyAtoms>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12326 33
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12327
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12328 > <Rings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12329 3
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12330
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12331 > <AromaticRings>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12332 3
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12333
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12334 > <MolecularVolume>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12335 433.12
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12336
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12337 > <RotatableBonds>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12338 10
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12339
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12340 > <HydrogenBondDonors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12341 2
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12342
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12343 > <HydrogenBondAcceptors>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12344 6
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12345
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12346 > <SLogP>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12347 6.31
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12348
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12349 > <SMR>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12350 130.12
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12351
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12352 > <TPSA>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12353 96.36
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12354
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12355 > <Fsp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12356 0.20
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12357
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12358 > <Sp3Carbons>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12359 5
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12360
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12361 > <MolecularComplexity>
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12362 72
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12363
4816e4a8ae95 Uploaded
deepakjadmin
parents:
diff changeset
12364 $$$$