Mercurial > repos > deepakjadmin > mayatool3_test3

annotate mayachemtools/data/Sample3.sdf @ 9:ab29fa5c8c1f draft default tip

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author deepakjadmin
date Thu, 15 Dec 2016 14:18:03 -0500
parents 73ae111cf86f
children
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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1045 4 5 1 0 0 0 0
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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1067 M END
73ae111cf86f Uploaded
deepakjadmin
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1068 > <Name>
73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
parents:
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1070
73ae111cf86f Uploaded
deepakjadmin
parents:
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1071 > <MolecularFormula>
73ae111cf86f Uploaded
deepakjadmin
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1072 C17H21NO4
73ae111cf86f Uploaded
deepakjadmin
parents:
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1073
73ae111cf86f Uploaded
deepakjadmin
parents:
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1074 > <MolecularWeight>
73ae111cf86f Uploaded
deepakjadmin
parents:
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1075 303.35
73ae111cf86f Uploaded
deepakjadmin
parents:
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1076
73ae111cf86f Uploaded
deepakjadmin
parents:
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1077 > <ExactMass>
73ae111cf86f Uploaded
deepakjadmin
parents:
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1078 303.1471
73ae111cf86f Uploaded
deepakjadmin
parents:
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1079
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1080 > <HeavyAtoms>
73ae111cf86f Uploaded
deepakjadmin
parents:
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1081 22
73ae111cf86f Uploaded
deepakjadmin
parents:
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1082
73ae111cf86f Uploaded
deepakjadmin
parents:
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1083 > <Rings>
73ae111cf86f Uploaded
deepakjadmin
parents:
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1084 4
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1085
73ae111cf86f Uploaded
deepakjadmin
parents:
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1086 > <AromaticRings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1087 1
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1088
73ae111cf86f Uploaded
deepakjadmin
parents:
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1089 > <MolecularVolume>
73ae111cf86f Uploaded
deepakjadmin
parents:
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1090 277.92
73ae111cf86f Uploaded
deepakjadmin
parents:
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1091
73ae111cf86f Uploaded
deepakjadmin
parents:
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1092 > <RotatableBonds>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1093 5
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1094
73ae111cf86f Uploaded
deepakjadmin
parents:
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1095 > <HydrogenBondDonors>
73ae111cf86f Uploaded
deepakjadmin
parents:
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1096 1
73ae111cf86f Uploaded
deepakjadmin
parents:
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1097
73ae111cf86f Uploaded
deepakjadmin
parents:
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1098 > <HydrogenBondAcceptors>
73ae111cf86f Uploaded
deepakjadmin
parents:
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1099 5
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1100
73ae111cf86f Uploaded
deepakjadmin
parents:
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1101 > <SLogP>
73ae111cf86f Uploaded
deepakjadmin
parents:
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1102 2.63
73ae111cf86f Uploaded
deepakjadmin
parents:
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1103
73ae111cf86f Uploaded
deepakjadmin
parents:
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1104 > <SMR>
73ae111cf86f Uploaded
deepakjadmin
parents:
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1105 82.43
73ae111cf86f Uploaded
deepakjadmin
parents:
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1106
73ae111cf86f Uploaded
deepakjadmin
parents:
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1107 > <TPSA>
73ae111cf86f Uploaded
deepakjadmin
parents:
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1108 62.30
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1109
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1111 0.59
73ae111cf86f Uploaded
deepakjadmin
parents:
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1112
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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1114 10
73ae111cf86f Uploaded
deepakjadmin
parents:
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1115
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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1117 61
73ae111cf86f Uploaded
deepakjadmin
parents:
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1118
73ae111cf86f Uploaded
deepakjadmin
parents:
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1119 $$$$
73ae111cf86f Uploaded
deepakjadmin
parents:
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1120 Ampicillin
73ae111cf86f Uploaded
deepakjadmin
parents:
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1121 NPC 12051113412D
73ae111cf86f Uploaded
deepakjadmin
parents:
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1122
73ae111cf86f Uploaded
deepakjadmin
parents:
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
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deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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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1155 17 14 1 0 0 0 0
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deepakjadmin
parents:
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1156 18 13 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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1158 11 20 1 1 0 0 0
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deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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1163 9 7 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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1164 10 9 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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1165 11 7 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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1166 12 8 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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1167 10 1 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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1168 4 2 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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1169 5 22 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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1170 3 5 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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1172 3 6 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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1173 23 24 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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1174 24 25 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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1175 2 1 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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1176 25 26 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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1177 26 5 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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1178 M END
73ae111cf86f Uploaded
deepakjadmin
parents:
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1179 > <Name>
73ae111cf86f Uploaded
deepakjadmin
parents:
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1180 Ampicillin
73ae111cf86f Uploaded
deepakjadmin
parents:
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1181
73ae111cf86f Uploaded
deepakjadmin
parents:
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1182 > <MolecularFormula>
73ae111cf86f Uploaded
deepakjadmin
parents:
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1183 C16H19N3O4S
73ae111cf86f Uploaded
deepakjadmin
parents:
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1184
73ae111cf86f Uploaded
deepakjadmin
parents:
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1185 > <MolecularWeight>
73ae111cf86f Uploaded
deepakjadmin
parents:
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1186 349.40
73ae111cf86f Uploaded
deepakjadmin
parents:
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1187
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1189 349.1096
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1190
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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1192 24
73ae111cf86f Uploaded
deepakjadmin
parents:
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1193
73ae111cf86f Uploaded
deepakjadmin
parents:
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1194 > <Rings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1195 3
73ae111cf86f Uploaded
deepakjadmin
parents:
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1196
73ae111cf86f Uploaded
deepakjadmin
parents:
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1197 > <AromaticRings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1198 1
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1199
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1200 > <MolecularVolume>
73ae111cf86f Uploaded
deepakjadmin
parents:
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1201 308.21
73ae111cf86f Uploaded
deepakjadmin
parents:
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1202
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1204 4
73ae111cf86f Uploaded
deepakjadmin
parents:
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1205
73ae111cf86f Uploaded
deepakjadmin
parents:
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1206 > <HydrogenBondDonors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1207 3
73ae111cf86f Uploaded
deepakjadmin
parents:
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1208
73ae111cf86f Uploaded
deepakjadmin
parents:
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1209 > <HydrogenBondAcceptors>
73ae111cf86f Uploaded
deepakjadmin
parents:
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1210 7
73ae111cf86f Uploaded
deepakjadmin
parents:
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1211
73ae111cf86f Uploaded
deepakjadmin
parents:
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1212 > <SLogP>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1213 1.46
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1214
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1215 > <SMR>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1216 91.08
73ae111cf86f Uploaded
deepakjadmin
parents:
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1217
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1219 112.73
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1220
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1222 0.44
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1223
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1225 7
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1226
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1228 59
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1229
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1230 $$$$
73ae111cf86f Uploaded
deepakjadmin
parents:
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1231 Adenosine triphosphate
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1232 NPC 12051113412D
73ae111cf86f Uploaded
deepakjadmin
parents:
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1233
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1234 31 33 0 0 1 0 999 V2000
73ae111cf86f Uploaded
deepakjadmin
parents:
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1235 0.4239 -4.2648 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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1237 1.1384 -3.0273 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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1238 1.1384 -2.2023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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1240 -0.2906 -2.2023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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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
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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1294 13 28 1 0 0 0 0
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deepakjadmin
parents:
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1295 28 29 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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1296 28 30 1 0 0 0 0
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deepakjadmin
parents:
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1297 11 30 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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1298 30 31 1 1 0 0 0
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deepakjadmin
parents:
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1299 M END
73ae111cf86f Uploaded
deepakjadmin
parents:
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1300 > <Name>
73ae111cf86f Uploaded
deepakjadmin
parents:
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1301 Adenosine triphosphate
73ae111cf86f Uploaded
deepakjadmin
parents:
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1302
73ae111cf86f Uploaded
deepakjadmin
parents:
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1303 > <MolecularFormula>
73ae111cf86f Uploaded
deepakjadmin
parents:
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1304 C10H16N5O13P3
73ae111cf86f Uploaded
deepakjadmin
parents:
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1305
73ae111cf86f Uploaded
deepakjadmin
parents:
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1306 > <MolecularWeight>
73ae111cf86f Uploaded
deepakjadmin
parents:
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1307 507.18
73ae111cf86f Uploaded
deepakjadmin
parents:
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1308
73ae111cf86f Uploaded
deepakjadmin
parents:
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1309 > <ExactMass>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1310 506.9957
73ae111cf86f Uploaded
deepakjadmin
parents:
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1311
73ae111cf86f Uploaded
deepakjadmin
parents:
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1312 > <HeavyAtoms>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1313 31
73ae111cf86f Uploaded
deepakjadmin
parents:
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1314
73ae111cf86f Uploaded
deepakjadmin
parents:
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1315 > <Rings>
73ae111cf86f Uploaded
deepakjadmin
parents:
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1316 3
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1317
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1318 > <AromaticRings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1319 2
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1320
73ae111cf86f Uploaded
deepakjadmin
parents:
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1321 > <MolecularVolume>
73ae111cf86f Uploaded
deepakjadmin
parents:
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1322 340.88
73ae111cf86f Uploaded
deepakjadmin
parents:
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1323
73ae111cf86f Uploaded
deepakjadmin
parents:
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1324 > <RotatableBonds>
73ae111cf86f Uploaded
deepakjadmin
parents:
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1325 8
73ae111cf86f Uploaded
deepakjadmin
parents:
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1326
73ae111cf86f Uploaded
deepakjadmin
parents:
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1327 > <HydrogenBondDonors>
73ae111cf86f Uploaded
deepakjadmin
parents:
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1328 7
73ae111cf86f Uploaded
deepakjadmin
parents:
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1329
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1330 > <HydrogenBondAcceptors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1331 18
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1332
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1333 > <SLogP>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1334 0.20
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1335
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1336 > <SMR>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1337 96.95
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1338
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1339 > <TPSA>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1340 281.20
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1341
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1343 0.50
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1344
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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1346 5
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1347
73ae111cf86f Uploaded
deepakjadmin
parents:
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1348 > <MolecularComplexity>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1349 76
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1350
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1351 $$$$
73ae111cf86f Uploaded
deepakjadmin
parents:
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1352 Levopropoxyphene
73ae111cf86f Uploaded
deepakjadmin
parents:
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1353 NPC 12051113412D
73ae111cf86f Uploaded
deepakjadmin
parents:
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1354
73ae111cf86f Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1371 1.0180 2.1150 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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1372 2.1770 0.4574 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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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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1385 2 6 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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1387 3 8 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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1390 5 11 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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1392 7 13 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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1395 9 16 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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1396 11 17 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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1397 11 18 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1398 12 19 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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1399 14 20 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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1400 15 21 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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1401 16 22 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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1402 16 23 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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1403 17 24 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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1404 20 25 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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1405 13 19 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1406 21 25 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1407 M END
73ae111cf86f Uploaded
deepakjadmin
parents:
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1408 > <Name>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1409 Levopropoxyphene
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1410
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1411 > <MolecularFormula>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1412 C22H29NO2
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1413
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1414 > <MolecularWeight>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1415 339.47
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1416
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1417 > <ExactMass>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1418 339.2198
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1419
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1420 > <HeavyAtoms>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1421 25
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1422
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1423 > <Rings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1424 2
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1425
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1426 > <AromaticRings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1427 2
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1428
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1429 > <MolecularVolume>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1430 352.74
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1431
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1432 > <RotatableBonds>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1433 9
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1434
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1435 > <HydrogenBondDonors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1436 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1437
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1438 > <HydrogenBondAcceptors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1439 3
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1440
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1441 > <SLogP>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1442 4.56
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1443
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1444 > <SMR>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1445 102.86
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1446
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1447 > <TPSA>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1448 29.54
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1449
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1450 > <Fsp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1451 0.41
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1452
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1453 > <Sp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1454 9
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1455
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1456 > <MolecularComplexity>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1457 49
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1458
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1459 $$$$
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
parents:
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deepakjadmin
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1524 M END
73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
parents:
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1527
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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1529 C26H29NO2
73ae111cf86f Uploaded
deepakjadmin
parents:
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1530
73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
parents:
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1532 387.51
73ae111cf86f Uploaded
deepakjadmin
parents:
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1533
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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1538 29
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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1541 3
73ae111cf86f Uploaded
deepakjadmin
parents:
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1542
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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1544 3
73ae111cf86f Uploaded
deepakjadmin
parents:
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1545
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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1547 390.76
73ae111cf86f Uploaded
deepakjadmin
parents:
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1548
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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1550 8
73ae111cf86f Uploaded
deepakjadmin
parents:
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1551
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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1553 1
73ae111cf86f Uploaded
deepakjadmin
parents:
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1554
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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1556 3
73ae111cf86f Uploaded
deepakjadmin
parents:
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1557
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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1559 6.27
73ae111cf86f Uploaded
deepakjadmin
parents:
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1560
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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1563
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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1565 32.70
73ae111cf86f Uploaded
deepakjadmin
parents:
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1566
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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1569
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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1571 6
73ae111cf86f Uploaded
deepakjadmin
parents:
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1572
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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1574 50
73ae111cf86f Uploaded
deepakjadmin
parents:
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1575
73ae111cf86f Uploaded
deepakjadmin
parents:
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1576 $$$$
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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1579
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deepakjadmin
parents:
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deepakjadmin
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deepakjadmin
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1646 M END
73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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deepakjadmin
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73ae111cf86f Uploaded
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deepakjadmin
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deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1660 28
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1661
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1662 > <Rings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1663 4
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1664
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1665 > <AromaticRings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1666 1
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1667
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1668 > <MolecularVolume>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1669 396.53
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1670
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1671 > <RotatableBonds>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1672 7
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1673
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1674 > <HydrogenBondDonors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1675 1
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1676
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1677 > <HydrogenBondAcceptors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1678 3
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1679
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1680 > <SLogP>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1681 6.42
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1682
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1683 > <SMR>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1684 111.87
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1685
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1686 > <TPSA>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1687 46.53
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1688
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1689 > <Fsp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1690 0.72
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1691
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1692 > <Sp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1693 18
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1694
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1695 > <MolecularComplexity>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1696 43
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1697
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1698 $$$$
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1699 Gemifloxacin
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1700 NPC 12051113412D
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1701
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1702 28 31 0 0 0 0 999 V2000
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1703 -3.2822 -1.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1704 -2.4617 -1.0876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1705 -2.1262 -1.8413 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1706 -1.3057 -1.9275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1707 -0.7537 -1.3144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1708 0.0000 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1709 -0.0862 -2.4705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1710 -0.8932 -2.6420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1711 -1.2288 -3.3957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1713 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1714 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1715 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1716 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1717 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1718 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1719 2.8579 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1720 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1721 3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1722 2.8579 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1723 2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1724 3.2704 -3.1895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1725 2.4454 -3.1895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1726 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1727 1.4289 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1728 4.2868 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1729 4.2868 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1730 5.0013 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1731 1 2 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1732 2 3 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1733 3 4 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1734 4 5 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1735 5 6 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1736 6 7 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1737 7 8 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1738 4 8 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1739 8 9 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1740 9 10 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1741 6 11 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1742 11 12 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1743 12 13 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1744 12 14 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1745 14 15 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1746 15 16 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1747 16 17 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1748 16 18 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1749 18 19 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1750 19 20 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1751 20 21 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1752 21 22 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1753 22 23 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1754 21 23 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1755 20 24 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1756 15 24 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1757 24 25 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1758 11 25 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1759 18 26 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1760 26 27 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1761 26 28 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1762 M END
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1763 > <Name>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1764 Gemifloxacin
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1765
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1766 > <MolecularFormula>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1767 C18H20FN5O4
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1768
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1769 > <MolecularWeight>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1770 389.38
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1771
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1772 > <ExactMass>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1773 389.1499
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1774
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1775 > <HeavyAtoms>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1776 28
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1777
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1778 > <Rings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1779 4
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1780
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1781 > <AromaticRings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1782 2
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1783
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1784 > <MolecularVolume>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1785 326.47
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1786
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1787 > <RotatableBonds>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1788 5
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1789
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1790 > <HydrogenBondDonors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1791 2
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1792
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1793 > <HydrogenBondAcceptors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1794 9
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1795
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1796 > <SLogP>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1797 2.72
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1798
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1799 > <SMR>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1800 101.97
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1801
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1802 > <TPSA>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1803 123.04
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1804
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1805 > <Fsp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1806 0.44
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1807
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1808 > <Sp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1809 8
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1810
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1811 > <MolecularComplexity>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1812 88
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1813
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1814 $$$$
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1815 Pravastatin
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1816 NPC 12051113412D
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1817
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1818 31 32 0 0 0 0 999 V2000
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1819 2.1486 -4.2326 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1820 2.8627 -3.8221 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1821 1.4381 -3.8152 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1822 2.1452 -5.0605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1823 3.5768 -4.2395 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1824 2.9048 -2.4530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1825 0.7240 -4.2326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1826 1.4312 -2.9907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1827 1.4381 -5.4676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1828 2.8558 -5.4711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1830 4.2944 -3.8324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1831 3.6154 -2.0390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1832 0.7240 -5.0605 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1833 0.7137 -2.5802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1834 0.0099 -5.4711 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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parents:
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deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
diff changeset
1862 9 14 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1863 10 11 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1864 1 22 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1865 13 23 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1866 1 2 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1867 23 24 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1868 1 3 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1869 24 25 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1870 1 4 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1871 25 26 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1872 2 5 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1873 26 27 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1874 2 6 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1875 27 28 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1876 3 7 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1877 27 29 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1878 3 8 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1879 25 30 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1880 4 9 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1881 23 31 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1882 M END
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1883 > <Name>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1884 Pravastatin
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1885
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1886 > <MolecularFormula>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1887 C23H36O7
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1888
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1889 > <MolecularWeight>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1890 424.53
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1891
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1892 > <ExactMass>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1893 424.2461
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1894
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1895 > <HeavyAtoms>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1896 30
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1897
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1898 > <Rings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1899 2
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1900
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1901 > <AromaticRings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1902 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1903
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1904 > <MolecularVolume>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1905 432.71
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1906
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1907 > <RotatableBonds>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1908 11
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1909
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1910 > <HydrogenBondDonors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1911 4
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1912
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1913 > <HydrogenBondAcceptors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1914 7
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1915
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1916 > <SLogP>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1917 3.59
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1918
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1919 > <SMR>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1920 113.49
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1921
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1922 > <TPSA>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1923 124.29
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1924
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1925 > <Fsp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1926 0.74
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1927
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1928 > <Sp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1929 17
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1930
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1931 > <MolecularComplexity>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1932 44
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1933
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1934 $$$$
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1935 Neomycin
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1936 NPC 12051113412D
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1937
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1938 22 23 0 0 1 0 999 V2000
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1939 -0.6170 -2.0438 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1940 -1.3315 -1.6312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1941 -1.3315 -0.8062 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1942 -0.6170 -0.3937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1943 -0.6170 0.4313 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1944 0.0974 0.8438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1945 0.8119 0.4313 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1946 0.8119 -0.3937 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1947 0.0974 -0.8062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1948 1.5264 -0.8063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1949 2.2408 -0.3938 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1950 2.9553 -0.8063 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1951 2.2408 0.4312 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1952 2.9553 0.8437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1953 1.5264 0.8437 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1954 1.5264 1.6687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1955 -1.3315 0.8438 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1956 -1.3315 1.6688 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1957 -2.0460 0.4313 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1958 -2.7605 0.8438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1959 -2.0460 -0.3937 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1960 -2.7605 -0.8062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1961 1 2 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1962 3 2 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1963 3 4 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1964 4 5 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1965 5 6 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1966 7 6 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1967 7 8 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1968 8 9 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1969 8 10 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1970 10 11 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1971 11 12 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1972 11 13 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1973 13 14 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1974 13 15 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1975 7 15 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1976 15 16 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1977 5 17 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1978 17 18 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1979 17 19 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1980 19 20 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1981 19 21 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1982 3 21 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1983 21 22 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1984 M END
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1985 > <Name>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1986 Neomycin
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1987
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1988 > <MolecularFormula>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1989 C12H26N4O6
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1990
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1991 > <MolecularWeight>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1992 322.36
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1993
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1994 > <ExactMass>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1995 322.1852
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1996
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1997 > <HeavyAtoms>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1998 22
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1999
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2000 > <Rings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2001 2
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2002
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2003 > <AromaticRings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2004 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2005
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2006 > <MolecularVolume>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2007 288.18
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2008
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2009 > <RotatableBonds>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2010 3
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2011
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2012 > <HydrogenBondDonors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2013 8
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2014
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2015 > <HydrogenBondAcceptors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2016 10
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2017
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2018 > <SLogP>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2019 -1.97
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2020
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2021 > <SMR>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2022 80.77
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2023
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2024 > <TPSA>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2025 205.53
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2026
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2027 > <Fsp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2028 1.00
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2029
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2030 > <Sp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2031 12
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2032
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2033 > <MolecularComplexity>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2034 46
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2035
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2036 $$$$
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2037 Betamethasone acetate
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2038 NPC 12051113412D
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2039
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2040 33 36 0 0 0 0 999 V2000
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2041 1.4438 -2.2360 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2042 2.1156 -2.6049 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2043 0.7335 -2.6676 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2044 1.4402 -1.4318 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2045 1.4647 -2.7929 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2046 2.8361 -2.1768 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2047 2.1156 -3.4299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2048 0.7335 -3.4752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2049 -0.0079 -2.2672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2050 0.6048 -1.6198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2051 2.0807 -0.9828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2052 1.0921 -0.6278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2053 2.8361 -1.3900 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2054 3.6332 -2.4204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2055 1.4820 -3.8651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2056 0.0444 -3.9103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2057 -0.6831 -2.7023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2058 3.5949 -1.0907 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2059 2.6377 -0.4293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2060 4.0857 -1.7207 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2061 -0.6831 -3.5378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2062 3.9256 -0.1334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2063 4.5765 -0.8227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2064 4.8933 -1.7207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2065 -1.4142 -3.9730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2066 4.6950 0.0789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2067 3.4940 0.4131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2068 4.8863 0.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2069 2.1086 -1.8008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2070 3.1007 -3.1584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2071 5.6846 0.9834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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deepakjadmin
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2110 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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2118 434.50
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deepakjadmin
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2119
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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2125
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deepakjadmin
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deepakjadmin
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deepakjadmin
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2128
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deepakjadmin
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deepakjadmin
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2130 0
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deepakjadmin
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2131
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deepakjadmin
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2133 419.93
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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2140
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deepakjadmin
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deepakjadmin
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2142 6
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deepakjadmin
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2143
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deepakjadmin
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2148 111.52
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deepakjadmin
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2149
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deepakjadmin
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2152
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deepakjadmin
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deepakjadmin
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2154 0.71
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deepakjadmin
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2155
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deepakjadmin
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deepakjadmin
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2157 17
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deepakjadmin
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2158
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deepakjadmin
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deepakjadmin
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2160 51
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deepakjadmin
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2161
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deepakjadmin
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2162 $$$$
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deepakjadmin
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deepakjadmin
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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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2251 M END
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deepakjadmin
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deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
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deepakjadmin
parents:
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
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parents:
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deepakjadmin
parents:
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73ae111cf86f Uploaded
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parents:
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parents:
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73ae111cf86f Uploaded
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parents:
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2265 37
73ae111cf86f Uploaded
deepakjadmin
parents:
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2266
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
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parents:
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2268 5
73ae111cf86f Uploaded
deepakjadmin
parents:
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2269
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
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parents:
diff changeset
2271 1
73ae111cf86f Uploaded
deepakjadmin
parents:
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2272
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
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parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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2275
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
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parents:
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2277 4
73ae111cf86f Uploaded
deepakjadmin
parents:
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2278
73ae111cf86f Uploaded
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parents:
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73ae111cf86f Uploaded
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parents:
diff changeset
2280 2
73ae111cf86f Uploaded
deepakjadmin
parents:
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2281
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2282 > <HydrogenBondAcceptors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2283 4
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2284
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2285 > <SLogP>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2286 6.86
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2287
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2288 > <SMR>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2289 124.53
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2290
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2291 > <TPSA>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2292 58.20
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2293
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2294 > <Fsp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2295 0.63
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2296
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2297 > <Sp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2298 17
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2299
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2300 > <MolecularComplexity>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2301 59
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2302
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2303 $$$$
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2304 Nabilone
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2305 NPC 12051113412D
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2306
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2307 27 29 0 0 1 0 999 V2000
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2308 -4.6480 -4.2059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2309 -4.2355 -3.4914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2310 -3.4105 -3.4914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2311 -2.9980 -2.7770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2312 -2.1730 -2.7770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2313 -1.7605 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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2314 -0.9355 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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2315 -0.9355 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2316 -0.9355 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2317 -0.1105 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2318 0.3020 -1.3480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2319 1.1270 -1.3480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2320 1.5395 -0.6336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2321 1.5395 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2322 2.3645 -2.0625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2323 2.7770 -1.3480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2324 3.6020 -1.3480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2325 4.0145 -0.6336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2326 4.0145 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2327 3.6020 -2.7770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2328 2.7770 -2.7770 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2329 2.3645 -3.4914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2330 3.1397 -3.7736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2331 2.2212 -4.3039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2332 1.5395 -3.4914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2333 1.1270 -2.7770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2334 0.3020 -2.7770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2335 1 2 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2336 2 3 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2337 3 4 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2338 4 5 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2339 5 6 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2340 6 7 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2341 7 8 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2342 7 9 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2343 7 10 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2344 10 11 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2345 11 12 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2346 12 13 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2347 12 14 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2348 14 15 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2349 15 16 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2350 16 17 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2351 17 18 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2352 17 19 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2353 19 20 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2354 21 20 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2355 15 21 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2356 21 22 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2357 22 23 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2358 22 24 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2359 22 25 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2360 25 26 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2361 14 26 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2362 26 27 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2363 10 27 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2364 M END
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2365 > <Name>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2366 Nabilone
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2367
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2368 > <MolecularFormula>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2369 C24H36O3
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2370
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2371 > <MolecularWeight>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2372 372.54
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2373
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2374 > <ExactMass>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2375 372.2664
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2376
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2377 > <HeavyAtoms>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2378 27
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2379
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2380 > <Rings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2381 3
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2382
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2383 > <AromaticRings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2384 1
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2385
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2386 > <MolecularVolume>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2387 391.59
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2388
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2389 > <RotatableBonds>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2390 6
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2391
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2392 > <HydrogenBondDonors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2393 1
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2394
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2395 > <HydrogenBondAcceptors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2396 3
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2397
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2398 > <SLogP>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2399 6.55
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2400
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2401 > <SMR>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2402 110.20
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2403
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2404 > <TPSA>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2405 48.60
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2406
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2407 > <Fsp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2408 0.71
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2409
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2410 > <Sp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2411 17
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2412
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2413 > <MolecularComplexity>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2414 47
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2415
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2416 $$$$
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2417 Rosuvastatin
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2418 NPC 12051113412D
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2419
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2420 33 34 0 0 1 0 999 V2000
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2421 0.7578 -1.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2422 1.4722 -1.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2423 2.1867 -1.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2424 1.4722 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2425 2.1867 -0.3375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2426 2.1867 0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2427 1.4722 0.9000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2428 0.7578 0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2431 -0.6712 2.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2451 4.0282 1.2020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2483 28 29 1 0 0 0 0
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deepakjadmin
parents:
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2484 28 30 1 0 0 0 0
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deepakjadmin
parents:
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2485 30 31 1 0 0 0 0
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deepakjadmin
parents:
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2486 30 32 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2487 30 33 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2488 M END
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2489 > <Name>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2490 Rosuvastatin
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2491
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2492 > <MolecularFormula>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2493 C22H28FN3O6S
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2494
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2495 > <MolecularWeight>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2496 481.54
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2497
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2498 > <ExactMass>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2499 481.1683
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2500
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2501 > <HeavyAtoms>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2502 33
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2503
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2504 > <Rings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2505 2
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2506
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2507 > <AromaticRings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2508 2
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2509
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2510 > <MolecularVolume>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2511 431.84
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2512
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2513 > <RotatableBonds>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2514 9
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2515
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2516 > <HydrogenBondDonors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2517 3
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2518
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2519 > <HydrogenBondAcceptors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2520 9
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2521
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2522 > <SLogP>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2523 4.06
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2524
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2525 > <SMR>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2526 123.75
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2527
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2528 > <TPSA>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2529 140.92
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2530
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2531 > <Fsp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2532 0.41
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2533
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2534 > <Sp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2535 9
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2536
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2537 > <MolecularComplexity>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2538 84
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2539
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2540 $$$$
73ae111cf86f Uploaded
deepakjadmin
parents:
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2541 Natamycin
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2542 NPC 12051113412D
73ae111cf86f Uploaded
deepakjadmin
parents:
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2543
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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deepakjadmin
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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2568 0.8513 -0.3145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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2569 1.5302 1.7449 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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2574 2.2089 2.1437 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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2583 3.6316 2.2127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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2638 46 47 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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2639 7 11 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
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2642 45 46 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2643 18 48 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2644 M END
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2645 > <Name>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2646 Natamycin
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2647
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2648 > <MolecularFormula>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2649 C33H47NO13
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2650
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2651 > <MolecularWeight>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2652 665.73
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2653
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2654 > <ExactMass>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2655 665.3047
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2656
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2657 > <HeavyAtoms>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2658 47
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2659
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2660 > <Rings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2661 4
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2662
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2663 > <AromaticRings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2664 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2665
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2666 > <MolecularVolume>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2667 636.81
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2668
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2669 > <RotatableBonds>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2670 3
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2671
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2672 > <HydrogenBondDonors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2673 7
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2674
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2675 > <HydrogenBondAcceptors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2676 14
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2677
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2678 > <SLogP>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2679 3.84
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2680
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2681 > <SMR>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2682 171.82
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2683
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2684 > <TPSA>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2685 237.20
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2686
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2687 > <Fsp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2688 0.64
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2689
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2690 > <Sp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2691 21
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2692
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2693 > <MolecularComplexity>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2694 56
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2695
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2696 $$$$
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2697 Testosterone ketolaurate
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2698 NPC 12051113412D
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2699
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2700 38 41 0 0 0 0 999 V2000
73ae111cf86f Uploaded
deepakjadmin
parents:
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2701 -2.5563 -1.7973 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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2702 -2.5563 -2.6229 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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2703 -1.8436 -3.0317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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2714 1.0089 -1.3928 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
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deepakjadmin
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2715 1.8072 -0.3219 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
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deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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deepakjadmin
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deepakjadmin
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2719 1.0134 0.2627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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deepakjadmin
parents:
diff changeset
2720 2.1255 0.4425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2721 2.9451 0.5461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2722 3.4387 -0.1137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2723 4.2583 -0.0103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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deepakjadmin
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2724 4.7519 -0.6700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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deepakjadmin
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2725 5.5698 -0.5704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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deepakjadmin
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2726 6.0635 -1.2301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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deepakjadmin
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2727 6.8814 -1.1304 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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2728 7.3750 -1.7902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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deepakjadmin
parents:
diff changeset
2729 8.1929 -1.6906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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deepakjadmin
parents:
diff changeset
2730 8.6866 -2.3503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2731 9.5046 -2.2507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2732 9.9982 -2.9104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2733 3.2654 1.3070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2734 4.5786 0.7507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2735 -0.4254 -2.2060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2736 1.0009 -2.2185 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2737 1.7908 -1.6576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2738 2.2842 -0.9957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2739 7 8 1 0 0 0 0
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deepakjadmin
parents:
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2740 2 16 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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2741 8 10 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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2742 5 17 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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2743 9 10 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2744 10 18 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2745 3 6 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2746 13 19 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2747 5 4 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2748 15 20 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2749 5 6 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2750 20 21 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2751 21 22 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2752 9 12 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2753 22 23 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2754 10 14 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2755 23 24 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2756 13 11 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2757 24 25 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2758 11 12 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2759 25 26 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2760 26 27 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2761 1 2 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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2762 27 28 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2763 1 4 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2764 28 29 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2765 2 3 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2766 29 30 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2767 5 9 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2768 30 31 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2769 6 7 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2770 31 32 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2771 21 33 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2772 23 34 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2773 9 35 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2774 14 36 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2775 14 37 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2776 13 14 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2777 15 13 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2778 37 38 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2779 15 38 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2780 M END
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2781 > <Name>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2782 Testosterone ketolaurate
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2783
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2784 > <MolecularFormula>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2785 C31H48O4
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2786
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2787 > <MolecularWeight>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2788 484.71
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2789
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2790 > <ExactMass>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2791 484.3553
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2792
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2793 > <HeavyAtoms>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2794 35
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2795
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2796 > <Rings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2797 4
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2798
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2799 > <AromaticRings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2800 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2801
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2802 > <MolecularVolume>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2803 520.02
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2804
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2805 > <RotatableBonds>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2806 12
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2807
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2808 > <HydrogenBondDonors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2809 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2810
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2811 > <HydrogenBondAcceptors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2812 4
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2813
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2814 > <SLogP>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2815 7.82
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2816
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2817 > <SMR>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2818 139.34
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2819
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2820 > <TPSA>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2821 60.44
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2822
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2823 > <Fsp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2824 0.84
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2825
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2826 > <Sp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2827 26
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2828
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2829 > <MolecularComplexity>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2830 39
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2831
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2832 $$$$
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2833 Epristeride
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2834 NPC 12051113412D
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2835
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2836 32 35 0 0 0 0 999 V2000
73ae111cf86f Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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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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parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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2885 13 23 1 1 0 0 0
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deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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2887 15 24 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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2888 13 11 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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2889 24 25 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2890 11 12 1 0 0 0 0
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deepakjadmin
parents:
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2891 24 26 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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2894 27 28 1 0 0 0 0
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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2897 2 3 2 0 0 0 0
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deepakjadmin
parents:
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2898 27 30 1 0 0 0 0
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deepakjadmin
parents:
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2899 14 31 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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2904 M END
73ae111cf86f Uploaded
deepakjadmin
parents:
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2905 > <Name>
73ae111cf86f Uploaded
deepakjadmin
parents:
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2906 Epristeride
73ae111cf86f Uploaded
deepakjadmin
parents:
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2907
73ae111cf86f Uploaded
deepakjadmin
parents:
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2908 > <MolecularFormula>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2909 C25H37NO3
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2910
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2911 > <MolecularWeight>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2912 399.57
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2913
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2914 > <ExactMass>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2915 399.2773
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2916
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2917 > <HeavyAtoms>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2918 29
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2919
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2920 > <Rings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2921 4
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2922
73ae111cf86f Uploaded
deepakjadmin
parents:
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2923 > <AromaticRings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2924 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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2925
73ae111cf86f Uploaded
deepakjadmin
parents:
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2926 > <MolecularVolume>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2927 418.43
73ae111cf86f Uploaded
deepakjadmin
parents:
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2928
73ae111cf86f Uploaded
deepakjadmin
parents:
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2929 > <RotatableBonds>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2930 3
73ae111cf86f Uploaded
deepakjadmin
parents:
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2931
73ae111cf86f Uploaded
deepakjadmin
parents:
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2932 > <HydrogenBondDonors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2933 2
73ae111cf86f Uploaded
deepakjadmin
parents:
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2934
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2935 > <HydrogenBondAcceptors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2936 4
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2937
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2938 > <SLogP>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2939 5.39
73ae111cf86f Uploaded
deepakjadmin
parents:
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2940
73ae111cf86f Uploaded
deepakjadmin
parents:
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2941 > <SMR>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2942 114.70
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2943
73ae111cf86f Uploaded
deepakjadmin
parents:
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2944 > <TPSA>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2945 66.40
73ae111cf86f Uploaded
deepakjadmin
parents:
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2946
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2948 0.76
73ae111cf86f Uploaded
deepakjadmin
parents:
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2949
73ae111cf86f Uploaded
deepakjadmin
parents:
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2950 > <Sp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2951 19
73ae111cf86f Uploaded
deepakjadmin
parents:
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2952
73ae111cf86f Uploaded
deepakjadmin
parents:
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2953 > <MolecularComplexity>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2954 50
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2955
73ae111cf86f Uploaded
deepakjadmin
parents:
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2956 $$$$
73ae111cf86f Uploaded
deepakjadmin
parents:
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2957 Tretoquinol
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2958 NPC 12051113412D
73ae111cf86f Uploaded
deepakjadmin
parents:
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2959
73ae111cf86f Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
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deepakjadmin
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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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73ae111cf86f Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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2978 1.7384 0.4773 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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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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2986 9 12 1 0 0 0 0
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deepakjadmin
parents:
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2987 5 6 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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2988 4 13 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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2989 5 1 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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2990 13 14 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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2991 6 7 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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2992 14 15 2 0 0 0 0
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deepakjadmin
parents:
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2993 1 2 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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2994 15 16 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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2995 7 8 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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2996 16 17 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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2997 2 3 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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2998 17 18 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2999 8 9 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3000 18 19 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3001 19 14 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3002 3 4 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3003 18 20 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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3004 9 10 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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3005 20 21 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3006 10 5 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3007 17 22 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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3008 22 23 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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3009 8 11 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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3010 16 24 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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3011 6 4 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3012 24 25 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3013 M END
73ae111cf86f Uploaded
deepakjadmin
parents:
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3014 > <Name>
73ae111cf86f Uploaded
deepakjadmin
parents:
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3015 Tretoquinol
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3016
73ae111cf86f Uploaded
deepakjadmin
parents:
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3017 > <MolecularFormula>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3018 C19H23NO5
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3019
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3020 > <MolecularWeight>
73ae111cf86f Uploaded
deepakjadmin
parents:
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3021 345.39
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3022
73ae111cf86f Uploaded
deepakjadmin
parents:
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3023 > <ExactMass>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3024 345.1576
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3025
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3026 > <HeavyAtoms>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3027 25
73ae111cf86f Uploaded
deepakjadmin
parents:
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3028
73ae111cf86f Uploaded
deepakjadmin
parents:
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3029 > <Rings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3030 3
73ae111cf86f Uploaded
deepakjadmin
parents:
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3031
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3032 > <AromaticRings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3033 2
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3034
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3035 > <MolecularVolume>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3036 317.49
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3037
73ae111cf86f Uploaded
deepakjadmin
parents:
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3038 > <RotatableBonds>
73ae111cf86f Uploaded
deepakjadmin
parents:
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3039 5
73ae111cf86f Uploaded
deepakjadmin
parents:
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3040
73ae111cf86f Uploaded
deepakjadmin
parents:
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3041 > <HydrogenBondDonors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3042 3
73ae111cf86f Uploaded
deepakjadmin
parents:
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3043
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3044 > <HydrogenBondAcceptors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3045 6
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3046
73ae111cf86f Uploaded
deepakjadmin
parents:
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3047 > <SLogP>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3048 2.84
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3049
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3050 > <SMR>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3051 94.51
73ae111cf86f Uploaded
deepakjadmin
parents:
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3052
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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3054 80.18
73ae111cf86f Uploaded
deepakjadmin
parents:
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3055
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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3057 0.37
73ae111cf86f Uploaded
deepakjadmin
parents:
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3058
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3060 7
73ae111cf86f Uploaded
deepakjadmin
parents:
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3061
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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3063 57
73ae111cf86f Uploaded
deepakjadmin
parents:
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3064
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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3068
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deepakjadmin
parents:
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parents:
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73ae111cf86f Uploaded
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parents:
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73ae111cf86f Uploaded
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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
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
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deepakjadmin
parents:
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deepakjadmin
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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3117 M END
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deepakjadmin
parents:
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3118 > <Name>
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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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3123
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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3126
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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3129
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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3131 23
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deepakjadmin
parents:
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3132
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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3134 2
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deepakjadmin
parents:
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3135
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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3137 0
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deepakjadmin
parents:
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3138
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deepakjadmin
parents:
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3139 > <MolecularVolume>
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deepakjadmin
parents:
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3140 307.39
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deepakjadmin
parents:
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3141
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deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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3143 5
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deepakjadmin
parents:
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3144
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deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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3146 5
73ae111cf86f Uploaded
deepakjadmin
parents:
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3147
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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3149 8
73ae111cf86f Uploaded
deepakjadmin
parents:
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3150
73ae111cf86f Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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3152 1.78
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deepakjadmin
parents:
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3153
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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3155 85.62
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deepakjadmin
parents:
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3156
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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3158 132.98
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deepakjadmin
parents:
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3159
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deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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3161 1.00
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deepakjadmin
parents:
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3162
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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3164 12
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deepakjadmin
parents:
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3165
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deepakjadmin
parents:
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deepakjadmin
parents:
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3167 37
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deepakjadmin
parents:
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3168
73ae111cf86f Uploaded
deepakjadmin
parents:
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3169 $$$$
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parents:
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parents:
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deepakjadmin
parents:
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deepakjadmin
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deepakjadmin
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deepakjadmin
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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
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deepakjadmin
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
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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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3237 M END
73ae111cf86f Uploaded
deepakjadmin
parents:
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3238 > <Name>
73ae111cf86f Uploaded
deepakjadmin
parents:
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3239 Flupenthixol
73ae111cf86f Uploaded
deepakjadmin
parents:
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3240
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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3243
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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3245 434.52
73ae111cf86f Uploaded
deepakjadmin
parents:
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3246
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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3252
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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3254 4
73ae111cf86f Uploaded
deepakjadmin
parents:
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3255
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3257 2
73ae111cf86f Uploaded
deepakjadmin
parents:
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3258
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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3260 384.25
73ae111cf86f Uploaded
deepakjadmin
parents:
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3261
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
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parents:
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3263 6
73ae111cf86f Uploaded
deepakjadmin
parents:
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3264
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deepakjadmin
parents:
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73ae111cf86f Uploaded
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parents:
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3266 1
73ae111cf86f Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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3269 3
73ae111cf86f Uploaded
deepakjadmin
parents:
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3270
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deepakjadmin
parents:
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
deepakjadmin
parents:
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3273
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deepakjadmin
parents:
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
deepakjadmin
parents:
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3276
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deepakjadmin
parents:
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73ae111cf86f Uploaded
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parents:
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deepakjadmin
parents:
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3279
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deepakjadmin
parents:
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73ae111cf86f Uploaded
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parents:
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deepakjadmin
parents:
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3282
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deepakjadmin
parents:
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73ae111cf86f Uploaded
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parents:
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3284 9
73ae111cf86f Uploaded
deepakjadmin
parents:
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3285
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
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parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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3288
73ae111cf86f Uploaded
deepakjadmin
parents:
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3289 $$$$
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deepakjadmin
parents:
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73ae111cf86f Uploaded
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parents:
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deepakjadmin
parents:
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3292
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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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3365 M END
73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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3367 Methacycline
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deepakjadmin
parents:
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3368
73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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3371
73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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3373 442.42
73ae111cf86f Uploaded
deepakjadmin
parents:
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3374
73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
parents:
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3379 32
73ae111cf86f Uploaded
deepakjadmin
parents:
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3380
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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3382 4
73ae111cf86f Uploaded
deepakjadmin
parents:
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3383
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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3385 1
73ae111cf86f Uploaded
deepakjadmin
parents:
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3386
73ae111cf86f Uploaded
deepakjadmin
parents:
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3387 > <MolecularVolume>
73ae111cf86f Uploaded
deepakjadmin
parents:
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3388 397.38
73ae111cf86f Uploaded
deepakjadmin
parents:
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3389
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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3391 2
73ae111cf86f Uploaded
deepakjadmin
parents:
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3392
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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3394 6
73ae111cf86f Uploaded
deepakjadmin
parents:
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3395
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3397 10
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3398
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3400 0.42
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3401
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3402 > <SMR>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3403 111.93
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3404
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3406 181.62
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3407
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3409 0.32
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3410
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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3412 7
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3413
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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3415 59
73ae111cf86f Uploaded
deepakjadmin
parents:
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3416
73ae111cf86f Uploaded
deepakjadmin
parents:
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3417 $$$$
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
deepakjadmin
parents:
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3420
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
parents:
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
parents:
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deepakjadmin
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deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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3490 17 34 1 0 0 0 0
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deepakjadmin
parents:
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3491 M END
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3493 Alpha-tocopherol acetate
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3494
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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3497
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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3499 472.74
73ae111cf86f Uploaded
deepakjadmin
parents:
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3500
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
parents:
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3503
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
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3505 34
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3508 2
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3509
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3510 > <AromaticRings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3511 1
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3512
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3513 > <MolecularVolume>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3514 525.05
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3515
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3516 > <RotatableBonds>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3517 14
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3518
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3519 > <HydrogenBondDonors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3520 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3521
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3522 > <HydrogenBondAcceptors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3523 3
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3524
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3525 > <SLogP>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3526 9.35
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3527
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3528 > <SMR>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3529 144.55
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3530
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3531 > <TPSA>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3532 37.60
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3533
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3534 > <Fsp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3535 0.77
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3536
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3537 > <Sp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3538 24
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3539
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3540 > <MolecularComplexity>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3541 43
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3542
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3543 $$$$
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3544 Levoxadrol
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3545 NPC 12051113412D
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3546
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3547 25 28 0 0 0 0 999 V2000
73ae111cf86f Uploaded
deepakjadmin
parents:
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3548 -0.2371 -0.2565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3549 -0.8905 -0.7601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3550 -0.0044 -1.0480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3551 0.5476 -0.0015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3552 -0.7220 0.4110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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3553 -1.6534 -0.4460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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3554 -0.7811 -1.5778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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3555 -0.5736 -1.6452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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3556 0.7974 -1.2423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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3557 0.5476 0.8235 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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3558 -0.2371 1.0784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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3559 -2.3068 -0.9496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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3560 -1.4345 -2.0814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3561 -0.3410 -2.4367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3562 1.0300 -2.0338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3563 0.8246 1.6006 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3564 -2.1974 -1.7674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3565 0.4608 -2.6310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3566 1.6361 1.7492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3567 0.2902 2.2290 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3568 1.9132 2.5263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3569 0.5672 3.0061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3570 1.3787 3.1547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3571 0.0131 1.4519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3572 1.3722 0.8468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3573 1 3 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3574 1 4 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3575 1 5 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3576 2 6 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3577 2 7 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3578 3 8 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3579 3 9 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3580 4 10 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3581 5 11 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3582 6 12 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3583 7 13 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3584 8 14 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3585 9 15 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3586 10 16 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3587 12 17 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3588 14 18 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3589 16 19 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3590 16 20 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3591 19 21 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3592 20 22 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3593 21 23 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3594 10 11 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3595 13 17 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3596 15 18 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3597 22 23 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3598 16 24 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3599 10 25 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3600 1 2 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3601 M END
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3602 > <Name>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3603 Levoxadrol
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3604
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3605 > <MolecularFormula>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3606 C22H27NO2
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3607
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3608 > <MolecularWeight>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3609 337.46
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3610
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3611 > <ExactMass>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3612 337.2042
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3613
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3614 > <HeavyAtoms>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3615 25
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3616
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3617 > <Rings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3618 4
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3619
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3620 > <AromaticRings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3621 2
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3622
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3623 > <MolecularVolume>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3624 330.66
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3625
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3626 > <RotatableBonds>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3627 3
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3628
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3629 > <HydrogenBondDonors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3630 1
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3631
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3632 > <HydrogenBondAcceptors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3633 3
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3634
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3635 > <SLogP>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3636 5.37
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3637
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3638 > <SMR>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3639 101.37
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3640
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3641 > <TPSA>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3642 34.63
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3643
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3644 > <Fsp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3645 0.45
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3646
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3647 > <Sp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3648 10
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3649
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3650 > <MolecularComplexity>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3651 57
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3652
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3653 $$$$
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3654 Marimastat
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3655 NPC 12051113412D
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3656
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3657 23 22 0 0 0 0 999 V2000
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3658 -2.0042 -1.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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3659 -1.2917 -1.6083 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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3660 -0.5792 -1.1958 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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3661 0.1333 -1.6083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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3663 -2.7191 -1.6075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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3669 0.1333 -3.3333 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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3672 -1.4411 -4.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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3673 0.0744 -4.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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3674 0.8458 -3.7458 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3675 1.5583 -3.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3676 2.2708 -3.7458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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3677 2.9833 -3.3333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3678 1.5583 -2.5083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3679 0.8458 -4.5708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3680 -2.0083 -3.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3681 12 4 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3682 1 2 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3683 12 13 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3684 1 7 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3685 13 14 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3686 3 4 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3687 14 15 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3688 1 8 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3689 14 16 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3690 12 17 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3691 2 9 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3692 17 18 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3693 4 5 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3694 18 19 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3695 9 10 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3696 19 20 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3697 2 3 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3698 18 21 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3699 9 11 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3700 17 22 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3701 1 6 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3702 11 23 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3703 M END
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3704 > <Name>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3705 Marimastat
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3706
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3707 > <MolecularFormula>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3708 C15H29N3O5
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3709
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3710 > <MolecularWeight>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3711 331.41
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3712
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3713 > <ExactMass>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3714 331.2107
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3715
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3716 > <HeavyAtoms>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3717 23
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3718
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3719 > <Rings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3720 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3721
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3722 > <AromaticRings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3723 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3724
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3725 > <MolecularVolume>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3726 337.09
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3727
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3728 > <RotatableBonds>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3729 8
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3730
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3731 > <HydrogenBondDonors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3732 5
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3733
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3734 > <HydrogenBondAcceptors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3735 8
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3736
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3737 > <SLogP>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3738 0.54
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3739
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3740 > <SMR>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3741 85.22
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3742
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3743 > <TPSA>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3744 127.76
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3745
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3746 > <Fsp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3747 0.80
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3748
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3749 > <Sp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3750 12
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3751
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3752 > <MolecularComplexity>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3753 51
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3754
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3755 $$$$
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3756 Zopiclone
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3757 NPC 12051113412D
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3758
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3759 27 30 0 0 0 0 999 V2000
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3760 1.2379 -3.7786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3761 0.9829 -2.9940 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3762 1.5349 -2.3809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3763 1.2800 -1.5963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3765 -0.0790 -2.0379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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3785 1.7036 1.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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3786 0.8786 1.6979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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3787 1 2 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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3788 2 3 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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3789 3 4 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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3790 4 5 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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3791 5 6 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3792 6 7 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3793 2 7 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3794 5 8 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3795 8 9 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3796 8 10 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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3797 10 11 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3798 11 12 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3799 12 13 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3800 13 14 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3801 13 15 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3802 15 16 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3803 16 17 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3804 17 18 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3805 18 19 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3806 19 20 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3807 11 20 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3808 15 20 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3809 12 21 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3810 21 22 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3811 22 23 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3812 23 24 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3813 24 25 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3814 24 26 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3815 26 27 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3816 21 27 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3817 M END
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3818 > <Name>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3819 Zopiclone
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3820
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3821 > <MolecularFormula>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3822 C17H17ClN6O3
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3823
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3824 > <MolecularWeight>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3825 388.81
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3826
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3827 > <ExactMass>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3828 388.1051
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3829
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3830 > <HeavyAtoms>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3831 27
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3832
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3833 > <Rings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3834 4
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3835
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3836 > <AromaticRings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3837 2
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3838
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3839 > <MolecularVolume>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3840 317.88
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3841
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3842 > <RotatableBonds>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3843 4
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3844
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3845 > <HydrogenBondDonors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3846 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3847
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3848 > <HydrogenBondAcceptors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3849 9
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3850
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3851 > <SLogP>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3852 2.71
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3853
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3854 > <SMR>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3855 98.34
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3856
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3857 > <TPSA>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3858 91.76
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3859
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3860 > <Fsp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3861 0.35
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3862
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3863 > <Sp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3864 6
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3865
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3866 > <MolecularComplexity>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3867 76
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3868
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3869 $$$$
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3870 Eszopiclone
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3871 NPC 12051113412D
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3872
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
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parents:
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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parents:
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73ae111cf86f Uploaded
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parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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parents:
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3922 15 20 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3923 12 21 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3924 21 22 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3925 22 23 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3926 23 24 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3927 24 25 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3928 24 26 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3929 26 27 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3930 21 27 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3931 M END
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3932 > <Name>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3933 Eszopiclone
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3934
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3935 > <MolecularFormula>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3936 C17H17ClN6O3
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3937
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3938 > <MolecularWeight>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3939 388.81
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3940
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3941 > <ExactMass>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3942 388.1051
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3943
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3944 > <HeavyAtoms>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3945 27
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3946
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3947 > <Rings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3948 4
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3949
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3950 > <AromaticRings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3951 2
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3952
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3953 > <MolecularVolume>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3954 317.88
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3955
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3956 > <RotatableBonds>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3957 4
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3958
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3959 > <HydrogenBondDonors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3960 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3961
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3962 > <HydrogenBondAcceptors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3963 9
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3964
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3965 > <SLogP>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3966 2.71
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3967
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3968 > <SMR>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3969 98.34
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3970
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3971 > <TPSA>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3972 91.76
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3973
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3974 > <Fsp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3975 0.35
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3976
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3977 > <Sp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3978 6
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3979
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3980 > <MolecularComplexity>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3981 76
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3982
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3983 $$$$
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3984 Ofloxacin
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3985 NPC 12051113412D
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3986
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3987 26 29 0 0 0 0 999 V2000
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3988 2.3907 -0.9043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3989 1.6763 -0.4918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3990 1.6763 0.3332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3991 0.9618 0.7457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3992 0.2473 0.3332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3993 -0.4672 0.7457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3994 -0.4672 1.5707 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3995 0.2473 1.9832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3996 0.2473 2.8082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3997 -0.4672 3.2207 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3998 -0.4672 4.0457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3999 -1.1816 2.8082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4000 -1.1816 1.9832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4001 -1.1816 0.3332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4002 -1.8961 0.7457 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4003 -1.1816 -0.4918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4004 -0.4672 -0.9043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4005 0.2473 -0.4918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4006 0.9618 -0.9043 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4007 0.9618 -1.7293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4008 0.2473 -2.1418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4009 0.2473 -2.9668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4010 -0.4672 -3.3793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4011 0.9618 -3.3793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4012 -0.4672 -1.7293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4013 -1.1816 -2.1418 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4014 1 2 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4015 2 3 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4016 3 4 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4017 4 5 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4018 5 6 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4019 6 7 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4020 7 8 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4021 8 9 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4022 9 10 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4023 10 11 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4024 10 12 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4025 12 13 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4026 7 13 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4027 6 14 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4028 14 15 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4029 14 16 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4030 16 17 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4031 17 18 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4032 5 18 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4033 18 19 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4034 2 19 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4035 19 20 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4036 20 21 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4037 21 22 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4038 22 23 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4039 22 24 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4040 21 25 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4041 17 25 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4042 25 26 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4043 M END
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4044 > <Name>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4045 Ofloxacin
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4046
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4047 > <MolecularFormula>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4048 C18H20FN3O4
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4049
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4050 > <MolecularWeight>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4051 361.37
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4052
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4053 > <ExactMass>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4054 361.1438
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4055
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4056 > <HeavyAtoms>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4057 26
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4058
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4059 > <Rings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4060 4
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4061
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4062 > <AromaticRings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4063 1
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4064
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4065 > <MolecularVolume>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4066 318.01
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4067
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4068 > <RotatableBonds>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4069 2
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4070
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4071 > <HydrogenBondDonors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4072 1
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4073
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4074 > <HydrogenBondAcceptors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4075 7
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4076
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4077 > <SLogP>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4078 3.04
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4079
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4080 > <SMR>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4081 96.56
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4082
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4083 > <TPSA>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4084 75.39
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4085
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4086 > <Fsp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4087 0.44
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4088
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4089 > <Sp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4090 8
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4091
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4092 > <MolecularComplexity>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4093 70
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4094
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4095 $$$$
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4096 Levofloxacin
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4097 NPC 12051113412D
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4098
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4099 27 30 0 0 0 0 999 V2000
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4100 2.2335 0.5217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4101 1.5058 0.9174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4102 2.2237 -0.2986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4103 2.9612 0.9594 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4104 0.7874 0.4532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4105 1.5058 1.7113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4106 2.9612 -0.6607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4107 1.5480 -0.7166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4108 3.7015 0.5217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4109 2.9612 1.8127 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4110 0.0504 0.8877 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4111 0.7874 -0.2565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4112 2.2039 2.1820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4113 3.7015 -0.2565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4114 2.9776 -1.1874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4115 3.6033 2.2307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4116 0.0504 1.7179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4117 -0.6278 0.5085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4118 0.3171 -0.5731 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4119 4.3770 -0.6252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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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
parents:
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deepakjadmin
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4157 M END
73ae111cf86f Uploaded
deepakjadmin
parents:
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4158 > <Name>
73ae111cf86f Uploaded
deepakjadmin
parents:
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4159 Levofloxacin
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deepakjadmin
parents:
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4160
73ae111cf86f Uploaded
deepakjadmin
parents:
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4161 > <MolecularFormula>
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deepakjadmin
parents:
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4162 C18H20FN3O4
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deepakjadmin
parents:
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4163
73ae111cf86f Uploaded
deepakjadmin
parents:
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4164 > <MolecularWeight>
73ae111cf86f Uploaded
deepakjadmin
parents:
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4165 361.37
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deepakjadmin
parents:
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4166
73ae111cf86f Uploaded
deepakjadmin
parents:
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4167 > <ExactMass>
73ae111cf86f Uploaded
deepakjadmin
parents:
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4168 361.1438
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deepakjadmin
parents:
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4169
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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4171 26
73ae111cf86f Uploaded
deepakjadmin
parents:
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4172
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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4174 4
73ae111cf86f Uploaded
deepakjadmin
parents:
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4175
73ae111cf86f Uploaded
deepakjadmin
parents:
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4176 > <AromaticRings>
73ae111cf86f Uploaded
deepakjadmin
parents:
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4177 2
73ae111cf86f Uploaded
deepakjadmin
parents:
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4178
73ae111cf86f Uploaded
deepakjadmin
parents:
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4179 > <MolecularVolume>
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deepakjadmin
parents:
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4180 307.11
73ae111cf86f Uploaded
deepakjadmin
parents:
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4181
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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4183 2
73ae111cf86f Uploaded
deepakjadmin
parents:
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4184
73ae111cf86f Uploaded
deepakjadmin
parents:
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4185 > <HydrogenBondDonors>
73ae111cf86f Uploaded
deepakjadmin
parents:
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4186 1
73ae111cf86f Uploaded
deepakjadmin
parents:
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4187
73ae111cf86f Uploaded
deepakjadmin
parents:
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4188 > <HydrogenBondAcceptors>
73ae111cf86f Uploaded
deepakjadmin
parents:
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4189 7
73ae111cf86f Uploaded
deepakjadmin
parents:
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4190
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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4192 3.87
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deepakjadmin
parents:
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4193
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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4195 97.60
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deepakjadmin
parents:
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4196
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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deepakjadmin
parents:
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4199
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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4201 0.44
73ae111cf86f Uploaded
deepakjadmin
parents:
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4202
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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4204 8
73ae111cf86f Uploaded
deepakjadmin
parents:
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4205
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deepakjadmin
parents:
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deepakjadmin
parents:
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4207 71
73ae111cf86f Uploaded
deepakjadmin
parents:
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4208
73ae111cf86f Uploaded
deepakjadmin
parents:
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4209 $$$$
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deepakjadmin
parents:
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4210 Fialuridine
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deepakjadmin
parents:
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4211 NPC 12051113412D
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deepakjadmin
parents:
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4212
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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4253 M END
73ae111cf86f Uploaded
deepakjadmin
parents:
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4254 > <Name>
73ae111cf86f Uploaded
deepakjadmin
parents:
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4255 Fialuridine
73ae111cf86f Uploaded
deepakjadmin
parents:
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4256
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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4259
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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4261 372.09
73ae111cf86f Uploaded
deepakjadmin
parents:
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4262
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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4264 371.9618
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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4268
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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4270 2
73ae111cf86f Uploaded
deepakjadmin
parents:
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4271
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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4273 1
73ae111cf86f Uploaded
deepakjadmin
parents:
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4274
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4275 > <MolecularVolume>
73ae111cf86f Uploaded
deepakjadmin
parents:
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4276 218.02
73ae111cf86f Uploaded
deepakjadmin
parents:
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4277
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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4280
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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4283
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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4285 7
73ae111cf86f Uploaded
deepakjadmin
parents:
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4286
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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4288 1.52
73ae111cf86f Uploaded
deepakjadmin
parents:
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4289
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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4292
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
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parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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4295
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
deepakjadmin
parents:
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4301
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
deepakjadmin
parents:
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4304
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
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parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
parents:
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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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4384 12 36 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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4386 M END
73ae111cf86f Uploaded
deepakjadmin
parents:
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4387 > <Name>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4388 Fluazacort
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4389
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4390 > <MolecularFormula>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4391 C25H30FNO6
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4392
73ae111cf86f Uploaded
deepakjadmin
parents:
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4393 > <MolecularWeight>
73ae111cf86f Uploaded
deepakjadmin
parents:
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4394 459.51
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4395
73ae111cf86f Uploaded
deepakjadmin
parents:
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4396 > <ExactMass>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4397 459.2057
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4398
73ae111cf86f Uploaded
deepakjadmin
parents:
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4399 > <HeavyAtoms>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4400 33
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4401
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4402 > <Rings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4403 5
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4404
73ae111cf86f Uploaded
deepakjadmin
parents:
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4405 > <AromaticRings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4406 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4407
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4408 > <MolecularVolume>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4409 433.23
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4410
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4411 > <RotatableBonds>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4412 4
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4413
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4414 > <HydrogenBondDonors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4415 1
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4416
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4417 > <HydrogenBondAcceptors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4418 7
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4419
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4420 > <SLogP>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4421 4.09
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4422
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4423 > <SMR>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4424 118.63
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4425
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4426 > <TPSA>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4427 104.33
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4428
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4429 > <Fsp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4430 0.68
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4431
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4433 17
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4434
73ae111cf86f Uploaded
deepakjadmin
parents:
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4435 > <MolecularComplexity>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4436 66
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4437
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4438 $$$$
73ae111cf86f Uploaded
deepakjadmin
parents:
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4439 Formoterol
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4440 NPC 12051113412D
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4441
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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4471 18 19 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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4472 6 9 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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4474 1 2 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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4475 20 21 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4476 21 14 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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4477 9 10 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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4479 4 5 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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4480 19 23 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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4481 10 11 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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4482 22 24 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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4483 24 25 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4484 11 12 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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4485 5 6 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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4486 12 13 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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4487 2 3 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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4488 13 14 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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4489 6 7 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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4490 10 15 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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4491 13 16 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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4492 7 8 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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4493 14 17 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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4494 8 3 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4495 24 26 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4496 M END
73ae111cf86f Uploaded
deepakjadmin
parents:
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4497 > <Name>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4498 Formoterol
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4499
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4500 > <MolecularFormula>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4501 C19H24N2O4
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4502
73ae111cf86f Uploaded
deepakjadmin
parents:
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4503 > <MolecularWeight>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4504 344.40
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4505
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4506 > <ExactMass>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4507 344.1736
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4508
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4509 > <HeavyAtoms>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4510 25
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4511
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4512 > <Rings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4513 2
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4514
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4515 > <AromaticRings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4516 2
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4517
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4518 > <MolecularVolume>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4519 329.42
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4520
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4521 > <RotatableBonds>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4522 8
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4523
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4524 > <HydrogenBondDonors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4525 4
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4526
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4527 > <HydrogenBondAcceptors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4528 6
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4529
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4530 > <SLogP>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4531 2.79
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4532
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4533 > <SMR>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4534 97.92
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4535
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4536 > <TPSA>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4537 90.82
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4538
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4539 > <Fsp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4540 0.32
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4541
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4542 > <Sp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4543 6
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4544
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4545 > <MolecularComplexity>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4546 53
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4547
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4548 $$$$
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4549 Betaxolol
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4550 NPC 12051113412D
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4551
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4552 22 23 0 0 0 0 999 V2000
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4553 -0.9093 -1.7151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4554 -1.6238 -2.1276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
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deepakjadmin
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deepakjadmin
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4598 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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73ae111cf86f Uploaded
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deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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deepakjadmin
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
deepakjadmin
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deepakjadmin
parents:
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deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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deepakjadmin
parents:
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deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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4631
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deepakjadmin
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73ae111cf86f Uploaded
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deepakjadmin
parents:
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4634
73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
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deepakjadmin
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4640
73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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4646
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deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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4649
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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deepakjadmin
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deepakjadmin
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deepakjadmin
parents:
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deepakjadmin
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4720 M END
73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
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parents:
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
deepakjadmin
parents:
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parents:
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
deepakjadmin
parents:
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4753
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
deepakjadmin
parents:
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4756
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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4759
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
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deepakjadmin
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deepakjadmin
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73ae111cf86f Uploaded
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deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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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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4840 M END
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deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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deepakjadmin
parents:
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4843
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
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deepakjadmin
parents:
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4846
73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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deepakjadmin
parents:
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4849
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
parents:
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4852
73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
parents:
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4854 30
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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4861
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
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deepakjadmin
parents:
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
deepakjadmin
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4882
73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
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deepakjadmin
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deepakjadmin
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
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deepakjadmin
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deepakjadmin
parents:
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deepakjadmin
parents:
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4970 M END
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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4973
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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4979
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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4981 508.1249
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deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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4985
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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4988
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4990 1
73ae111cf86f Uploaded
deepakjadmin
parents:
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4991
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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4993 441.32
73ae111cf86f Uploaded
deepakjadmin
parents:
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4994
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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4996 3
73ae111cf86f Uploaded
deepakjadmin
parents:
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4997
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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4999 7
73ae111cf86f Uploaded
deepakjadmin
parents:
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5000
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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5002 11
73ae111cf86f Uploaded
deepakjadmin
parents:
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5003
73ae111cf86f Uploaded
deepakjadmin
parents:
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5004 > <SLogP>
73ae111cf86f Uploaded
deepakjadmin
parents:
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5005 0.44
73ae111cf86f Uploaded
deepakjadmin
parents:
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5006
73ae111cf86f Uploaded
deepakjadmin
parents:
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5007 > <SMR>
73ae111cf86f Uploaded
deepakjadmin
parents:
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5008 122.18
73ae111cf86f Uploaded
deepakjadmin
parents:
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5009
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5011 187.86
73ae111cf86f Uploaded
deepakjadmin
parents:
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5012
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5014 0.43
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5015
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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5017 10
73ae111cf86f Uploaded
deepakjadmin
parents:
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5018
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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5020 72
73ae111cf86f Uploaded
deepakjadmin
parents:
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5021
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
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deepakjadmin
parents:
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deepakjadmin
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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5085 24 25 2 0 0 0 0
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deepakjadmin
parents:
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5086 25 26 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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5087 26 27 2 0 0 0 0
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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5098 M END
73ae111cf86f Uploaded
deepakjadmin
parents:
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5099 > <Name>
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5101
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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5104
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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5106 464.90
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5107
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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5110
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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5113
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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5116
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5118 2
73ae111cf86f Uploaded
deepakjadmin
parents:
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5119
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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5121 401.40
73ae111cf86f Uploaded
deepakjadmin
parents:
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5122
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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5124 3
73ae111cf86f Uploaded
deepakjadmin
parents:
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5125
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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5127 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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5128
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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5130 9
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5131
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5133 4.36
73ae111cf86f Uploaded
deepakjadmin
parents:
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5134
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5136 129.58
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5137
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5140
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5143
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5145 6
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5146
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5148 80
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5149
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5150 $$$$
73ae111cf86f Uploaded
deepakjadmin
parents:
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5151 Etiproston
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5152 NPC 12051113412D
73ae111cf86f Uploaded
deepakjadmin
parents:
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5153
73ae111cf86f Uploaded
deepakjadmin
parents:
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parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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parents:
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deepakjadmin
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5368 > <ExactMass>
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5370
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5373
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5376
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
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5379
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
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5382
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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5385
73ae111cf86f Uploaded
deepakjadmin
parents:
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5386 > <HydrogenBondDonors>
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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5388
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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5391
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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5394
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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5397
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
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5400
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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5403
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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5409
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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5413
73ae111cf86f Uploaded
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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5454 15 16 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
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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5464 24 25 1 0 0 0 0
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deepakjadmin
parents:
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5465 3 25 2 0 0 0 0
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deepakjadmin
parents:
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5466 M END
73ae111cf86f Uploaded
deepakjadmin
parents:
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5467 > <Name>
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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5469
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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5471 C19H24N2O4
73ae111cf86f Uploaded
deepakjadmin
parents:
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5472
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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5474 344.40
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5475
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5477 344.1736
73ae111cf86f Uploaded
deepakjadmin
parents:
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5478
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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5481
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
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5484
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
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5487
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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5490
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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5492 8
73ae111cf86f Uploaded
deepakjadmin
parents:
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5493
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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5496
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5499
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
parents:
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5502
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
parents:
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5505
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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5508
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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5511
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
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5594 M END
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deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
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deepakjadmin
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
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5771
73ae111cf86f Uploaded
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5777
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5778 > <HydrogenBondDonors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5779 3
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5780
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5781 > <HydrogenBondAcceptors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5782 11
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5783
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5784 > <SLogP>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5785 5.72
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5786
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5787 > <SMR>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5788 167.62
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5789
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5790 > <TPSA>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5791 175.58
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5792
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5793 > <Fsp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5794 0.76
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5795
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5796 > <Sp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5797 25
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5798
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5799 > <MolecularComplexity>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5800 78
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5801
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5802 $$$$
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5804 NPC 12051113412D
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5805
73ae111cf86f Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
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deepakjadmin
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
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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deepakjadmin
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deepakjadmin
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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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
parents:
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deepakjadmin
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deepakjadmin
parents:
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deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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5842 -4.6747 3.0188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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5849 1 2 1 0 0 0 0
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deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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5851 2 4 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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5852 2 6 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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5853 8 5 1 0 0 0 0
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deepakjadmin
parents:
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5854 5 9 1 0 0 0 0
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deepakjadmin
parents:
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5855 7 8 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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5858 10 7 1 0 0 0 0
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deepakjadmin
parents:
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5859 11 12 1 0 0 0 0
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deepakjadmin
parents:
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5860 10 12 1 0 0 0 0
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deepakjadmin
parents:
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deepakjadmin
parents:
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5862 12 14 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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5865 15 17 2 0 0 0 0
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deepakjadmin
parents:
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5866 16 18 1 0 0 0 0
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deepakjadmin
parents:
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5867 18 19 1 0 0 0 0
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deepakjadmin
parents:
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5868 19 20 1 0 0 0 0
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deepakjadmin
parents:
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5869 20 22 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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5870 24 21 1 0 0 0 0
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deepakjadmin
parents:
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5871 21 25 1 0 0 0 0
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deepakjadmin
parents:
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5872 23 24 1 0 0 0 0
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deepakjadmin
parents:
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5873 23 26 1 0 0 0 0
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deepakjadmin
parents:
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5874 25 27 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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5875 27 28 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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5876 28 26 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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5877 26 25 1 0 0 0 0
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deepakjadmin
parents:
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5878 27 29 2 0 0 0 0
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deepakjadmin
parents:
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5879 24 30 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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5880 24 31 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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5881 23 32 2 0 0 0 0
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deepakjadmin
parents:
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5882 23 33 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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5883 8 34 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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5884 38 3 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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5885 3 39 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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5886 35 36 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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5887 36 37 1 0 0 0 0
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deepakjadmin
parents:
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5888 37 38 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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5890 1 40 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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5893 26 42 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5894 21 20 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5895 M END
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5896 > <Name>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5897 Sultamicillin
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5898
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5899 > <MolecularFormula>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5900 C25H30N4O9S2
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5901
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5902 > <MolecularWeight>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5903 594.66
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5904
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5905 > <ExactMass>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5906 594.1454
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5907
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5908 > <HeavyAtoms>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5909 40
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5910
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5911 > <Rings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5912 5
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5913
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5915 1
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5916
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5917 > <MolecularVolume>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5918 507.37
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5919
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5921 9
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5922
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5924 2
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5925
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5927 13
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5928
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5929 > <SLogP>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5930 2.50
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5931
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5933 144.11
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5934
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5935 > <TPSA>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5936 182.48
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5937
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5939 0.56
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5940
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5941 > <Sp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5942 14
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5943
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5944 > <MolecularComplexity>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5945 76
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5946
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5947 $$$$
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5948 Levonorgestrel
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5950
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
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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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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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6009 M END
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deepakjadmin
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deepakjadmin
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deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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deepakjadmin
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73ae111cf86f Uploaded
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deepakjadmin
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6018
73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
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deepakjadmin
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deepakjadmin
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
deepakjadmin
parents:
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deepakjadmin
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73ae111cf86f Uploaded
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deepakjadmin
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deepakjadmin
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73ae111cf86f Uploaded
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deepakjadmin
parents:
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6042
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deepakjadmin
parents:
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73ae111cf86f Uploaded
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deepakjadmin
parents:
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deepakjadmin
parents:
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73ae111cf86f Uploaded
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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
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deepakjadmin
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73ae111cf86f Uploaded
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deepakjadmin
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73ae111cf86f Uploaded
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deepakjadmin
parents:
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deepakjadmin
parents:
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73ae111cf86f Uploaded
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deepakjadmin
parents:
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parents:
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
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deepakjadmin
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deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
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parents:
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73ae111cf86f Uploaded
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deepakjadmin
parents:
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73ae111cf86f Uploaded
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parents:
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
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deepakjadmin
parents:
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parents:
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
deepakjadmin
parents:
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6156
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parents:
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73ae111cf86f Uploaded
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deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
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deepakjadmin
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parents:
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73ae111cf86f Uploaded
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deepakjadmin
parents:
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parents:
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73ae111cf86f Uploaded
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parents:
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parents:
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deepakjadmin
parents:
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73ae111cf86f Uploaded
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deepakjadmin
parents:
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6171
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deepakjadmin
parents:
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73ae111cf86f Uploaded
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parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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6174
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
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parents:
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73ae111cf86f Uploaded
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parents:
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parents:
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deepakjadmin
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deepakjadmin
parents:
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deepakjadmin
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6252 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
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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73ae111cf86f Uploaded
deepakjadmin
parents:
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deepakjadmin
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deepakjadmin
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deepakjadmin
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6272 2
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deepakjadmin
parents:
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6273
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deepakjadmin
parents:
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deepakjadmin
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deepakjadmin
parents:
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deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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6285
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deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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deepakjadmin
parents:
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deepakjadmin
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73ae111cf86f Uploaded
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deepakjadmin
parents:
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deepakjadmin
parents:
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73ae111cf86f Uploaded
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deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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deepakjadmin
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6300
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deepakjadmin
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deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
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deepakjadmin
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
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deepakjadmin
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73ae111cf86f Uploaded
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diff changeset
6389 > <ExactMass>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6390 473.1659
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6391
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6392 > <HeavyAtoms>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6393 34
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6394
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6395 > <Rings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6396 3
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6397
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6398 > <AromaticRings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6399 2
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6400
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6401 > <MolecularVolume>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6402 407.81
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6403
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6404 > <RotatableBonds>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6405 9
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6406
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6407 > <HydrogenBondDonors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6408 7
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6409
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6410 > <HydrogenBondAcceptors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6411 14
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6412
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6413 > <SLogP>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6414 1.15
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6415
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6416 > <SMR>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6417 122.83
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6418
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6419 > <TPSA>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6420 219.84
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6421
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6422 > <Fsp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6423 0.30
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6424
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6425 > <Sp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6426 6
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6427
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6428 > <MolecularComplexity>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6429 74
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6430
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6431 $$$$
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6432 Olvanil
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6433 NPC 12051113412D
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6434
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
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6456 3.1578 -0.2304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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6458 4.5681 -0.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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6469 2 5 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6471 4 7 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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6472 5 8 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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6473 5 9 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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6474 7 10 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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6475 8 11 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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6476 9 12 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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6477 10 13 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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6478 10 14 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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6479 13 15 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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6480 15 16 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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6481 16 17 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6482 17 18 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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6483 18 19 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6484 19 20 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6485 20 21 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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6486 21 22 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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6487 22 23 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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6488 23 24 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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6489 24 25 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6490 25 26 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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6491 26 27 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6492 27 28 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6493 28 29 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6494 29 30 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6495 6 8 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6496 M END
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6497 > <Name>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6498 Olvanil
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6499
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6500 > <MolecularFormula>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6501 C26H43NO3
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6502
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6503 > <MolecularWeight>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6504 417.62
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6505
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6506 > <ExactMass>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6507 417.3243
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6508
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6509 > <HeavyAtoms>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6510 30
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6511
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6512 > <Rings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6513 1
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6514
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6515 > <AromaticRings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6516 1
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6517
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6518 > <MolecularVolume>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6519 459.27
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6520
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6521 > <RotatableBonds>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6522 18
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6523
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6524 > <HydrogenBondDonors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6525 2
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6526
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6527 > <HydrogenBondAcceptors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6528 4
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6529
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6530 > <SLogP>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6531 7.05
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6532
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6533 > <SMR>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6534 125.96
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6535
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6536 > <TPSA>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6537 58.56
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6538
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6539 > <Fsp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6540 0.65
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6541
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6542 > <Sp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6543 17
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6544
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6545 > <MolecularComplexity>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6546 56
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6547
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6548 $$$$
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
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6551
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
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deepakjadmin
parents:
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deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
parents:
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parents:
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deepakjadmin
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deepakjadmin
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6651 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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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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6666
73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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6672
73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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6684
73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
parents:
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6687
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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6696
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
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6699
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deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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6702
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
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deepakjadmin
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deepakjadmin
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deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6800
73ae111cf86f Uploaded
deepakjadmin
parents:
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6801 > <SLogP>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6802 5.05
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6803
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6804 > <SMR>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6805 109.67
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6806
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6807 > <TPSA>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6808 77.76
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6809
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6810 > <Fsp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6811 0.96
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6812
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6813 > <Sp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6814 23
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6815
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6816 > <MolecularComplexity>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6817 38
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6818
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6819 $$$$
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6820 Chenodiol
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6821 NPC 12051113412D
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6822
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6823 28 31 0 0 1 0 999 V2000
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6824 0.9240 -2.0140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6825 1.4760 -1.4009 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6826 2.2830 -1.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6827 2.5379 -2.3570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6828 3.3449 -2.5286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6829 3.8969 -1.9155 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6830 3.5998 -3.3132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6831 1.2211 -0.6163 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6832 1.7060 0.0512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6833 1.2211 0.7186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6834 0.4364 0.4637 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6835 -0.2780 0.8762 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6836 -0.2780 1.7012 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6837 0.4364 2.1137 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6838 -0.9925 2.1137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6839 -1.7070 1.7012 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6840 -2.4214 2.1137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6841 -3.1359 1.7012 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6842 -3.8504 2.1137 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6843 -3.1359 0.8762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6844 -2.4214 0.4637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6845 -1.7070 0.8762 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6846 -1.7070 0.0512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6847 -0.9925 0.4637 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6848 -0.9925 -0.3613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6849 -0.2780 -0.7738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6850 0.4364 -0.3613 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6851 0.3777 -1.1842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6852 2 1 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6853 2 3 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6854 3 4 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6855 4 5 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6856 5 6 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6857 5 7 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6858 8 2 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6859 8 9 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6860 9 10 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6861 11 10 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6862 12 11 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6863 12 13 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6864 13 14 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6865 13 15 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6866 16 15 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6867 16 17 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6868 18 17 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6869 18 19 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6870 18 20 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6871 20 21 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6872 22 21 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6873 22 16 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6874 22 23 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6875 24 22 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6876 12 24 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6877 24 25 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6878 25 26 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6879 27 26 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6880 27 8 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6881 11 27 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6882 27 28 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6883 M END
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6884 > <Name>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6885 Chenodiol
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6886
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6887 > <MolecularFormula>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6888 C24H40O4
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6889
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6890 > <MolecularWeight>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6891 392.57
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6892
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6893 > <ExactMass>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6894 392.2927
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6895
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6896 > <HeavyAtoms>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6897 28
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6898
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6899 > <Rings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6900 4
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6901
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6902 > <AromaticRings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6903 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6904
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6905 > <MolecularVolume>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6906 406.84
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6907
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6908 > <RotatableBonds>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6909 4
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6910
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6911 > <HydrogenBondDonors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6912 3
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6913
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6914 > <HydrogenBondAcceptors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6915 4
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6916
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6917 > <SLogP>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6918 5.05
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6919
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6920 > <SMR>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6921 109.67
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6922
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6923 > <TPSA>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6924 77.76
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6925
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6926 > <Fsp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6927 0.96
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6928
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6929 > <Sp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6930 23
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6931
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6932 > <MolecularComplexity>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6933 38
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6934
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6935 $$$$
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6936 Quinine
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6937 NPC 12051113412D
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6938
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6939 25 28 0 0 0 0 999 V2000
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6940 -3.6434 0.9033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6941 -2.9296 0.4895 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6942 -2.2163 0.8998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6943 -1.4975 0.4832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6944 -0.7887 0.8909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6945 -0.7874 1.7077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6946 -1.4936 2.1170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6947 -2.2012 1.7101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6948 -0.0646 2.1233 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6949 0.6570 1.7052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6950 0.6556 0.8709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6951 -0.0676 0.4550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6952 -0.0689 -0.3609 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6953 -0.7921 -0.7768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6954 1.1475 -1.3733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6955 1.4829 -2.0573 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6956 2.2158 -1.6783 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6957 2.2540 -0.8540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6958 1.5611 -0.4218 0.0000 N 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6959 0.7480 -0.8117 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6960 0.7883 -1.6122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6961 1.7878 -1.0606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6962 0.7416 -0.0903 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6963 2.9106 -2.1233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6964 3.6434 -1.7443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6965 1 2 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6966 2 3 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6967 3 4 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6968 4 5 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6969 5 6 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6970 6 7 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6971 7 8 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6972 3 8 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6973 6 9 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6974 9 10 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6975 10 11 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6976 11 12 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6977 5 12 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6978 12 13 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6979 13 14 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6980 16 15 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6981 16 17 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6982 17 18 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6983 18 19 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6984 19 20 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6985 20 21 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6986 16 21 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6987 13 20 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6988 19 22 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6989 22 15 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6990 20 23 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6991 17 24 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6992 24 25 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6993 M END
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6994 > <Name>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6995 Quinine
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6996
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6997 > <MolecularFormula>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6998 C20H24N2O2
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6999
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7000 > <MolecularWeight>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7001 324.42
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7002
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7003 > <ExactMass>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7004 324.1838
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7005
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7006 > <HeavyAtoms>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7007 24
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7008
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7009 > <Rings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7010 5
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7011
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7012 > <AromaticRings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7013 2
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7014
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7015 > <MolecularVolume>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7016 303.26
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7017
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7018 > <RotatableBonds>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7019 4
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7020
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7021 > <HydrogenBondDonors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7022 1
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7023
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7024 > <HydrogenBondAcceptors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7025 4
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7026
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7027 > <SLogP>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7028 4.03
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7029
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7030 > <SMR>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7031 96.52
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7032
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7033 > <TPSA>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7034 45.59
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7035
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7036 > <Fsp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7037 0.45
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7038
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7039 > <Sp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7040 9
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7041
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7042 > <MolecularComplexity>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7043 60
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7044
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7045 $$$$
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7046 Quinidine
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7047 NPC 12051113412D
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7048
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7049 25 28 0 0 0 0 999 V2000
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7050 -3.6434 0.9033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7051 -2.9296 0.4895 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7052 -2.2163 0.8998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7053 -1.4975 0.4832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7054 -0.7887 0.8909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7055 -0.7874 1.7077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7056 -1.4936 2.1170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7057 -2.2012 1.7101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7058 -0.0646 2.1233 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7059 0.6570 1.7052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7060 0.6556 0.8709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7061 -0.0676 0.4550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7062 -0.0689 -0.3609 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7063 -0.7921 -0.7768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7064 1.1475 -1.3733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7065 1.4829 -2.0573 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7066 2.2158 -1.6783 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7067 2.2540 -0.8540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7068 1.5611 -0.4218 0.0000 N 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7069 0.7480 -0.8117 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7070 0.7883 -1.6122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7071 1.7878 -1.0606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7072 0.7416 -0.0903 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7073 2.9106 -2.1233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7074 3.6434 -1.7443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7075 1 2 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7076 2 3 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7077 3 4 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7078 4 5 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7079 5 6 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7080 6 7 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7081 7 8 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7082 3 8 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7083 6 9 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7084 9 10 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7085 10 11 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7086 11 12 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7087 5 12 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7088 12 13 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7089 13 14 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7090 16 15 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7091 16 17 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7092 17 18 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7093 18 19 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7094 19 20 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7095 20 21 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7096 16 21 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7097 13 20 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7098 19 22 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7099 22 15 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7100 20 23 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7101 17 24 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7102 24 25 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7103 M END
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7104 > <Name>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7105 Quinidine
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7106
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7107 > <MolecularFormula>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7108 C20H24N2O2
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7109
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7110 > <MolecularWeight>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7111 324.42
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7112
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7113 > <ExactMass>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7114 324.1838
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7115
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7116 > <HeavyAtoms>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7117 24
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7118
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7119 > <Rings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7120 5
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7121
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7122 > <AromaticRings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7123 2
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7124
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7125 > <MolecularVolume>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7126 303.26
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7127
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7128 > <RotatableBonds>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7129 4
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7130
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7131 > <HydrogenBondDonors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7132 1
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7133
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7134 > <HydrogenBondAcceptors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7135 4
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7136
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7137 > <SLogP>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7138 4.03
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7139
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7140 > <SMR>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7141 96.52
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7142
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7143 > <TPSA>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7144 45.59
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7145
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7146 > <Fsp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7147 0.45
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7148
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7149 > <Sp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7150 9
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7151
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7152 > <MolecularComplexity>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7153 60
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7154
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7155 $$$$
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7156 Rutin
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7157 NPC 12051113412D
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7158
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7159 43 47 0 0 1 0 999 V2000
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7160 0.5982 3.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7161 1.3126 2.7916 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7162 1.3126 1.9666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7163 2.0271 1.5541 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7164 2.0271 0.7291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7165 1.3126 0.3166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7166 1.3126 -0.5084 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7167 0.5982 -0.9209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7168 0.5982 -1.7459 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7169 -0.1163 -2.1584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7170 -0.8308 -1.7459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7171 -0.8308 -0.9209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7172 -1.5453 -0.5084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7173 -2.2597 -0.9209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7174 -2.9742 -0.5084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7175 -3.6887 -0.9209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7176 -4.4031 -0.5084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7177 -3.6887 -1.7459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7178 -2.9742 -2.1584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7179 -2.9742 -2.9834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7180 -2.2597 -1.7459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7181 -1.5453 -2.1584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7182 -1.5453 -2.9834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7183 -0.8308 -0.0959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7184 -0.1163 0.3166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7185 -0.1163 1.1416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7186 -0.8308 1.5541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7187 -0.8308 2.3791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7188 -1.5453 1.1416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7189 -2.2597 1.5541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7190 -1.5453 0.3166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7191 1.3126 -2.1584 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7192 1.3126 -2.9834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7193 2.0271 -1.7459 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7194 2.7416 -2.1584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7195 2.0271 -0.9209 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7196 2.7416 -0.5084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7197 2.7416 1.9666 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7198 3.4560 1.5541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7199 2.7416 2.7916 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7200 3.4560 3.2041 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7201 2.0271 3.2041 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7202 2.0271 4.0291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7203 2 1 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7204 2 3 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
parents:
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
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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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7250 M END
73ae111cf86f Uploaded
deepakjadmin
parents:
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7251 > <Name>
73ae111cf86f Uploaded
deepakjadmin
parents:
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7252 Rutin
73ae111cf86f Uploaded
deepakjadmin
parents:
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7253
73ae111cf86f Uploaded
deepakjadmin
parents:
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7254 > <MolecularFormula>
73ae111cf86f Uploaded
deepakjadmin
parents:
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7255 C27H30O16
73ae111cf86f Uploaded
deepakjadmin
parents:
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7256
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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7258 610.52
73ae111cf86f Uploaded
deepakjadmin
parents:
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7259
73ae111cf86f Uploaded
deepakjadmin
parents:
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7260 > <ExactMass>
73ae111cf86f Uploaded
deepakjadmin
parents:
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7261 610.1534
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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7264 43
73ae111cf86f Uploaded
deepakjadmin
parents:
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7265
73ae111cf86f Uploaded
deepakjadmin
parents:
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7266 > <Rings>
73ae111cf86f Uploaded
deepakjadmin
parents:
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7267 5
73ae111cf86f Uploaded
deepakjadmin
parents:
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7268
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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7270 3
73ae111cf86f Uploaded
deepakjadmin
parents:
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7271
73ae111cf86f Uploaded
deepakjadmin
parents:
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7272 > <MolecularVolume>
73ae111cf86f Uploaded
deepakjadmin
parents:
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7273 500.68
73ae111cf86f Uploaded
deepakjadmin
parents:
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7274
73ae111cf86f Uploaded
deepakjadmin
parents:
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7275 > <RotatableBonds>
73ae111cf86f Uploaded
deepakjadmin
parents:
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7276 6
73ae111cf86f Uploaded
deepakjadmin
parents:
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7277
73ae111cf86f Uploaded
deepakjadmin
parents:
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7278 > <HydrogenBondDonors>
73ae111cf86f Uploaded
deepakjadmin
parents:
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7279 10
73ae111cf86f Uploaded
deepakjadmin
parents:
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7280
73ae111cf86f Uploaded
deepakjadmin
parents:
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7281 > <HydrogenBondAcceptors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7282 16
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7283
73ae111cf86f Uploaded
deepakjadmin
parents:
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7284 > <SLogP>
73ae111cf86f Uploaded
deepakjadmin
parents:
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7285 2.36
73ae111cf86f Uploaded
deepakjadmin
parents:
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7286
73ae111cf86f Uploaded
deepakjadmin
parents:
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7287 > <SMR>
73ae111cf86f Uploaded
deepakjadmin
parents:
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7288 145.91
73ae111cf86f Uploaded
deepakjadmin
parents:
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7289
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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7291 273.57
73ae111cf86f Uploaded
deepakjadmin
parents:
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7292
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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7294 0.44
73ae111cf86f Uploaded
deepakjadmin
parents:
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7295
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7297 12
73ae111cf86f Uploaded
deepakjadmin
parents:
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7298
73ae111cf86f Uploaded
deepakjadmin
parents:
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7299 > <MolecularComplexity>
73ae111cf86f Uploaded
deepakjadmin
parents:
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7300 47
73ae111cf86f Uploaded
deepakjadmin
parents:
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7301
73ae111cf86f Uploaded
deepakjadmin
parents:
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7302 $$$$
73ae111cf86f Uploaded
deepakjadmin
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7303 Temocapril
73ae111cf86f Uploaded
deepakjadmin
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7304 NPC 12051113412D
73ae111cf86f Uploaded
deepakjadmin
parents:
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7305
73ae111cf86f Uploaded
deepakjadmin
parents:
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
parents:
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deepakjadmin
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deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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7349 11 12 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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7359 20 21 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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7360 21 22 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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7361 22 23 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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7362 23 24 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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7364 21 26 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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7366 26 27 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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7367 19 28 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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7368 28 29 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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7370 30 31 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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7371 31 32 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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7372 28 32 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7373 M END
73ae111cf86f Uploaded
deepakjadmin
parents:
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7374 > <Name>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7375 Temocapril
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7376
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7377 > <MolecularFormula>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7378 C23H28N2O5S2
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7379
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7380 > <MolecularWeight>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7381 476.61
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7382
73ae111cf86f Uploaded
deepakjadmin
parents:
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7383 > <ExactMass>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7384 476.1440
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7385
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7386 > <HeavyAtoms>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7387 32
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7388
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7389 > <Rings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7390 3
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7391
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7392 > <AromaticRings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7393 2
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7394
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7395 > <MolecularVolume>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7396 429.43
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7397
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7398 > <RotatableBonds>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7399 11
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7400
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7401 > <HydrogenBondDonors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7402 2
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7403
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7404 > <HydrogenBondAcceptors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7405 7
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7406
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7407 > <SLogP>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7408 4.68
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7409
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7410 > <SMR>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7411 128.83
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7412
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7413 > <TPSA>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7414 95.94
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7415
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7416 > <Fsp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7417 0.43
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7418
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7419 > <Sp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7420 10
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7421
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7422 > <MolecularComplexity>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7423 68
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7424
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7425 $$$$
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7426 Sulpiride
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7427 NPC 12051113412D
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7428
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7429 23 24 0 0 0 0 999 V2000
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7430 0.3896 -3.9754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7431 0.2181 -3.1684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7432 0.8312 -2.6164 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7433 1.6382 -2.7879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7435 1.4986 -1.4604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7436 0.7450 -1.7959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7437 0.0305 -1.3834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7438 0.0305 -0.5584 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7441 -0.6840 0.6791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7442 0.0305 1.0916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7443 0.0305 1.9166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7444 -0.6840 2.3291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7445 -1.3985 1.9166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7446 -1.3985 1.0916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7447 -2.1129 0.6791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7448 -2.8274 1.0916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7449 0.7450 2.3291 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7450 0.3325 3.0436 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7451 1.1575 1.6146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7452 1.4594 2.7416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7453 1 2 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7454 2 3 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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7455 3 4 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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7456 4 5 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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7457 5 6 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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7458 6 7 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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7459 3 7 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7460 7 8 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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7461 8 9 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7462 9 10 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7463 10 11 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7464 10 12 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7465 12 13 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7466 13 14 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7467 14 15 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7468 15 16 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7469 16 17 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7470 12 17 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7471 17 18 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7472 18 19 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7473 14 20 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7474 20 21 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7475 20 22 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7476 20 23 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7477 M END
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7478 > <Name>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7479 Sulpiride
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7480
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7481 > <MolecularFormula>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7482 C15H23N3O4S
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7483
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7484 > <MolecularWeight>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7485 341.43
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7486
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7487 > <ExactMass>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7488 341.1409
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7489
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7490 > <HeavyAtoms>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7491 23
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7492
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7493 > <Rings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7494 2
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7495
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7496 > <AromaticRings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7497 1
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7498
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7499 > <MolecularVolume>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7500 308.55
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7501
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7502 > <RotatableBonds>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7503 6
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7504
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7505 > <HydrogenBondDonors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7506 2
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7507
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7508 > <HydrogenBondAcceptors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7509 7
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7510
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7511 > <SLogP>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7512 2.78
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7513
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7514 > <SMR>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7515 89.00
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7516
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7517 > <TPSA>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7518 101.73
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7519
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7520 > <Fsp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7521 0.53
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7522
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7523 > <Sp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7524 8
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7525
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7526 > <MolecularComplexity>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7527 82
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7528
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7529 $$$$
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7530 Desoximetasone
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7531 NPC 12051113412D
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7532
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7533 29 32 0 0 0 0 999 V2000
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7534 2.4876 1.8848 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7535 1.7877 2.3215 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7536 3.2158 2.2726 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7537 2.4594 1.0603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7538 1.0595 1.9337 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7539 1.8159 3.1460 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7540 1.7814 1.5195 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7541 3.2440 3.0971 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7542 3.9912 1.9910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7543 1.7312 0.6725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7544 1.0313 1.1092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7545 0.3596 2.3704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7546 0.9776 2.6999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7547 2.5441 3.5338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7548 1.1160 3.5827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7549 4.0369 3.3251 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7550 3.2922 3.9472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7551 4.4987 2.6414 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7552 0.3031 0.7214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7553 -0.3686 1.9826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7554 4.3185 4.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7555 5.3232 2.6132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7556 -0.3968 1.1581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7557 3.7878 4.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7558 5.1309 4.2443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7559 -1.1250 0.7703 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7560 4.0694 5.5076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7561 2.5184 2.5397 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7562 3.3041 1.4531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7563 1 2 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7564 1 3 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7565 1 4 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7566 2 5 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7567 2 6 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7568 2 7 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7569 3 8 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7570 3 9 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7571 4 10 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7572 5 11 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7573 5 12 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7574 5 13 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7575 6 14 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7576 6 15 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7577 8 16 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7578 8 17 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7579 9 18 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7580 11 19 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7581 12 20 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7582 16 21 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7583 18 22 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7584 19 23 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7585 21 24 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7586 21 25 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7587 23 26 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7588 24 27 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7589 8 14 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7590 10 11 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7591 16 18 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7592 20 23 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7593 1 28 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7594 3 29 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7595 M END
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7596 > <Name>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7597 Desoximetasone
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7598
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7599 > <MolecularFormula>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7600 C22H29FO4
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7601
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7602 > <MolecularWeight>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7603 376.46
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7604
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7605 > <ExactMass>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7606 376.2050
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7607
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7608 > <HeavyAtoms>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7609 27
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7610
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7611 > <Rings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7612 4
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7613
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7614 > <AromaticRings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7615 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7616
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7617 > <MolecularVolume>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7618 370.39
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7619
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7620 > <RotatableBonds>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7621 2
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7622
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7623 > <HydrogenBondDonors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7624 2
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7625
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7626 > <HydrogenBondAcceptors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7627 4
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7628
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7629 > <SLogP>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7630 3.64
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7631
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7632 > <SMR>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7633 100.00
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7634
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7635 > <TPSA>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7636 74.60
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7637
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7638 > <Fsp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7639 0.73
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7640
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7641 > <Sp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7642 16
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7643
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7644 > <MolecularComplexity>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7645 49
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7646
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7647 $$$$
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7648 Omeprazole
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7649 NPC 12051113412D
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7650
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7651 24 26 0 0 0 0 999 V2000
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7655 3.3260 0.9404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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deepakjadmin
parents:
diff changeset
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deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
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deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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7671 -2.6725 -0.9011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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7674 -1.8475 -0.9011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7675 -1.4350 -1.6155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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7677 2 3 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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7678 3 4 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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7679 4 5 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7680 5 6 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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7681 6 7 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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7682 7 8 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7683 8 9 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7684 9 10 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7685 6 10 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7686 10 11 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7687 3 11 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7688 8 12 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7689 12 13 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7690 12 14 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7691 14 15 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7692 15 16 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7693 16 17 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7694 17 18 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7695 18 19 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7696 18 20 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7697 20 21 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7698 21 22 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7699 20 23 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7700 15 23 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7701 23 24 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7702 M END
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7703 > <Name>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7704 Omeprazole
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7705
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7706 > <MolecularFormula>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7707 C17H19N3O3S
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7708
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7709 > <MolecularWeight>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7710 345.42
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7711
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7712 > <ExactMass>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7713 345.1147
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7714
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7715 > <HeavyAtoms>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7716 24
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7717
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7718 > <Rings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7719 3
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7720
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7721 > <AromaticRings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7722 3
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7723
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7724 > <MolecularVolume>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7725 292.28
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7726
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7727 > <RotatableBonds>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7728 5
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7729
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7730 > <HydrogenBondDonors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7731 1
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7732
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7733 > <HydrogenBondAcceptors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7734 6
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7735
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7736 > <SLogP>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7737 3.61
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7738
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7739 > <SMR>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7740 93.09
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7741
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7742 > <TPSA>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7743 77.10
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7744
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7745 > <Fsp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7746 0.29
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7747
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7748 > <Sp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7749 5
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7750
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7751 > <MolecularComplexity>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7752 75
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7753
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7754 $$$$
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7755 Flumetasone
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7756 NPC 12051113412D
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7757
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7758 31 34 0 0 1 0 999 V2000
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
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parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
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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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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
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7800 11 12 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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7801 11 13 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7804 9 15 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7814 22 23 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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7819 26 27 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7822 4 30 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7823 5 31 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7824 M END
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7825 > <Name>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7826 Flumetasone
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7827
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7828 > <MolecularFormula>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7829 C22H28F2O5
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7830
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7832 410.45
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7833
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7834 > <ExactMass>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7835 410.1905
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7836
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7837 > <HeavyAtoms>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7838 29
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7839
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7840 > <Rings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7841 4
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7842
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7843 > <AromaticRings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7844 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7845
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7846 > <MolecularVolume>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7847 385.25
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7848
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7850 2
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7851
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7852 > <HydrogenBondDonors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7853 3
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7854
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7855 > <HydrogenBondAcceptors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7856 5
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7857
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7858 > <SLogP>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7859 3.27
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7860
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7861 > <SMR>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7862 102.76
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7863
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7864 > <TPSA>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7865 94.83
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7866
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7867 > <Fsp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7868 0.73
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7869
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7870 > <Sp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7871 16
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7872
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7873 > <MolecularComplexity>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7874 50
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7875
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7876 $$$$
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7878 NPC 12051113412D
73ae111cf86f Uploaded
deepakjadmin
parents:
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7879
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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deepakjadmin
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deepakjadmin
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deepakjadmin
parents:
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
parents:
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
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deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
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deepakjadmin
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deepakjadmin
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
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
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
parents:
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deepakjadmin
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deepakjadmin
parents:
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deepakjadmin
parents:
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7944 14 22 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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7948 25 26 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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7954 31 32 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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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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7968 M END
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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7974
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7977
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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7980
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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7983
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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7985 4
73ae111cf86f Uploaded
deepakjadmin
parents:
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7986
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7988 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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7989
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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7992
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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7994 9
73ae111cf86f Uploaded
deepakjadmin
parents:
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7995
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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7997 13
73ae111cf86f Uploaded
deepakjadmin
parents:
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7998
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8000 19
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8001
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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8004
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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8007
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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8010
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8012 1.00
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8013
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8015 23
73ae111cf86f Uploaded
deepakjadmin
parents:
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8016
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8018 51
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8019
73ae111cf86f Uploaded
deepakjadmin
parents:
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8020 $$$$
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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8023
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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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8090 M END
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deepakjadmin
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deepakjadmin
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deepakjadmin
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8093
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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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8099
73ae111cf86f Uploaded
deepakjadmin
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deepakjadmin
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deepakjadmin
parents:
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deepakjadmin
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deepakjadmin
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deepakjadmin
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8105
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deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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8107 4
73ae111cf86f Uploaded
deepakjadmin
parents:
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8108
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deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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8110 0
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deepakjadmin
parents:
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8111
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
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8113 385.25
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deepakjadmin
parents:
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8114
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
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8116 2
73ae111cf86f Uploaded
deepakjadmin
parents:
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8117
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deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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8119 3
73ae111cf86f Uploaded
deepakjadmin
parents:
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8120
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deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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8122 5
73ae111cf86f Uploaded
deepakjadmin
parents:
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8123
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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8125 3.27
73ae111cf86f Uploaded
deepakjadmin
parents:
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8126
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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8129
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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8132
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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8135
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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8138
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deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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8140 50
73ae111cf86f Uploaded
deepakjadmin
parents:
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8141
73ae111cf86f Uploaded
deepakjadmin
parents:
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
parents:
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
parents:
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
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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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8188 M END
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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8191
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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8200
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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8203
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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8206
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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8209
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
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8211 255.04
73ae111cf86f Uploaded
deepakjadmin
parents:
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8212
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
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8214 3
73ae111cf86f Uploaded
deepakjadmin
parents:
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8215
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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8217 2
73ae111cf86f Uploaded
deepakjadmin
parents:
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8218
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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8220 6
73ae111cf86f Uploaded
deepakjadmin
parents:
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8221
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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8224
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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8227
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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8230
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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8233
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8235 4
73ae111cf86f Uploaded
deepakjadmin
parents:
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8236
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8238 67
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8239
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8240 $$$$
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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8243
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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deepakjadmin
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deepakjadmin
parents:
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deepakjadmin
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8443 21 22 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8444 22 23 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8445 18 23 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8446 22 24 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8447 24 25 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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8448 24 26 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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8449 8 27 2 0 0 0 0
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deepakjadmin
parents:
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8450 27 28 1 0 0 0 0
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deepakjadmin
parents:
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8451 5 28 1 0 0 0 0
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deepakjadmin
parents:
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deepakjadmin
parents:
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8453 4 29 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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8454 29 30 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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8455 27 31 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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8456 31 32 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8457 31 33 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8458 M END
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8459 > <Name>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8460 Ertapenem
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8461
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8462 > <MolecularFormula>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8463 C22H25N3O7S
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8464
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8465 > <MolecularWeight>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8466 475.51
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8467
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8468 > <ExactMass>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8469 475.1413
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8470
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8471 > <HeavyAtoms>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8472 33
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8473
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8474 > <Rings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8475 4
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8476
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8477 > <AromaticRings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8478 1
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8479
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8480 > <MolecularVolume>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8481 420.74
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8482
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8483 > <RotatableBonds>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8484 7
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8485
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8486 > <HydrogenBondDonors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8487 5
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8488
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8489 > <HydrogenBondAcceptors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8490 10
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8491
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8492 > <SLogP>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8493 2.37
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8494
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8495 > <SMR>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8496 121.99
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8497
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8498 > <TPSA>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8499 156.27
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8500
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8501 > <Fsp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8502 0.45
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8503
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8504 > <Sp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8505 10
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8506
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8507 > <MolecularComplexity>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8508 70
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8509
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8510 $$$$
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8511 Clinolamide
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8512 NPC 12051113412D
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8513
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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8521 -0.3708 -0.4042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8528 3.9042 -0.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8529 4.6167 -0.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8530 5.3292 -0.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8531 6.0417 -0.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8532 6.8667 -0.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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8534 8.2917 -0.7958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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8535 9.1167 -0.7958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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8536 9.8292 -0.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8537 10.5417 -0.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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8538 11.2542 -0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8540 12.6792 -0.3708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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8541 12 13 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8542 13 14 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8543 5 7 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8544 14 15 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8545 1 2 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8546 15 16 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8547 7 8 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8548 16 17 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8549 1 6 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8550 17 18 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8551 8 9 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8552 18 19 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8553 2 3 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8554 19 20 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8555 8 10 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8556 20 21 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8557 3 4 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8558 21 22 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8559 10 11 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8560 22 23 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8561 4 5 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8562 23 24 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8563 11 12 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8564 24 25 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8565 5 6 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8566 25 26 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8567 M END
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8568 > <Name>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8569 Clinolamide
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8570
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8571 > <MolecularFormula>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8572 C24H43NO
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8573
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8574 > <MolecularWeight>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8575 361.60
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8576
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8577 > <ExactMass>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8578 361.3345
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8579
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8580 > <HeavyAtoms>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8581 26
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8582
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8583 > <Rings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8584 1
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8585
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8586 > <AromaticRings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8587 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8588
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8589 > <MolecularVolume>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8590 423.27
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8591
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8592 > <RotatableBonds>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8593 15
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8594
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8595 > <HydrogenBondDonors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8596 1
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8597
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8599 2
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8600
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8601 > <SLogP>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8602 7.54
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8603
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8604 > <SMR>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8605 114.89
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8606
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8609
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8610 > <Fsp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8611 0.79
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8612
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8613 > <Sp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8614 19
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8615
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8616 > <MolecularComplexity>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8617 42
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8618
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8619 $$$$
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8620 Mazaticol
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8621 NPC 12051113412D
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8622
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8623 27 30 0 0 1 0 999 V2000
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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8681 M END
73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
parents:
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8684
73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
parents:
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8690
73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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8696
73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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8699
73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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8701 2
73ae111cf86f Uploaded
deepakjadmin
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8702
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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8714
73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
parents:
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8717
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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8720
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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8723
73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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8726
73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
parents:
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8729
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
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8731 62
73ae111cf86f Uploaded
deepakjadmin
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8732
73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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deepakjadmin
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deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
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deepakjadmin
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deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
parents:
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8811 M CHG 2 9 1 10 -1
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deepakjadmin
parents:
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8812 M END
73ae111cf86f Uploaded
deepakjadmin
parents:
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8813 > <Name>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8814 Loperamide
73ae111cf86f Uploaded
deepakjadmin
parents:
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8815
73ae111cf86f Uploaded
deepakjadmin
parents:
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8816 > <MolecularFormula>
73ae111cf86f Uploaded
deepakjadmin
parents:
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8817 C29H33ClN2O3
73ae111cf86f Uploaded
deepakjadmin
parents:
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8818
73ae111cf86f Uploaded
deepakjadmin
parents:
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8819 > <MolecularWeight>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8820 493.04
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8821
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8823 492.2180
73ae111cf86f Uploaded
deepakjadmin
parents:
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8824
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
parents:
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8827
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8829 4
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8830
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8832 3
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8833
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8835 465.30
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8836
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8838 7
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8839
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8840 > <HydrogenBondDonors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8841 1
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8842
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8843 > <HydrogenBondAcceptors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8844 5
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8845
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8846 > <SLogP>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8847 5.95
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8848
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8849 > <SMR>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8850 141.26
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8851
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8852 > <TPSA>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8853 63.60
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8854
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8855 > <Fsp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8856 0.34
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8857
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8858 > <Sp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8859 10
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8860
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8861 > <MolecularComplexity>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8862 74
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8863
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8864 $$$$
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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8934 M END
73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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8936 Cefazolin
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8937
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
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8939 C14H14N8O4S3
73ae111cf86f Uploaded
deepakjadmin
parents:
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8940
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
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8942 454.51
73ae111cf86f Uploaded
deepakjadmin
parents:
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8943
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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8946
73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8948 29
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8949
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8951 4
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8952
73ae111cf86f Uploaded
deepakjadmin
parents:
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8953 > <AromaticRings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8954 2
73ae111cf86f Uploaded
deepakjadmin
parents:
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8955
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8956 > <MolecularVolume>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8957 337.09
73ae111cf86f Uploaded
deepakjadmin
parents:
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8958
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8960 7
73ae111cf86f Uploaded
deepakjadmin
parents:
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8961
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8963 2
73ae111cf86f Uploaded
deepakjadmin
parents:
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8964
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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8966 12
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8967
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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8969 0.51
73ae111cf86f Uploaded
deepakjadmin
parents:
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8970
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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8972 104.88
73ae111cf86f Uploaded
deepakjadmin
parents:
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8973
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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8976
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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8979
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8982
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8984 77
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8985
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
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8989
73ae111cf86f Uploaded
deepakjadmin
parents:
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
parents:
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deepakjadmin
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9056 M END
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
parents:
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9059
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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9062
73ae111cf86f Uploaded
deepakjadmin
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diff changeset
9063 > <MolecularWeight>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9064 369.50
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9065
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9066 > <ExactMass>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9067 369.2304
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9068
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9069 > <HeavyAtoms>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9070 27
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9071
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9072 > <Rings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9073 4
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9074
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9075 > <AromaticRings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9076 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9077
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9078 > <MolecularVolume>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9079 381.19
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9080
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9081 > <RotatableBonds>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9082 3
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9083
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9084 > <HydrogenBondDonors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9085 1
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9086
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9087 > <HydrogenBondAcceptors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9088 4
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9089
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9090 > <SLogP>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9091 5.17
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9092
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9093 > <SMR>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9094 104.63
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9095
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9096 > <TPSA>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9097 58.89
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9098
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9099 > <Fsp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9100 0.74
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9101
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9102 > <Sp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9103 17
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9104
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9105 > <MolecularComplexity>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9106 56
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9107
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9108 $$$$
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9109 Dronabinol
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9110 NPC 12051113412D
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9111
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9112 25 27 0 0 0 0 999 V2000
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9119 -0.4586 -1.4828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9129 -3.3171 0.1724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9130 0.9690 0.9966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9131 1.6828 1.4102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9134 3.8206 1.0069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9139 1 3 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9140 1 4 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9141 2 5 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9142 2 6 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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9143 3 7 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9144 3 8 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9145 4 9 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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9146 5 10 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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9147 5 11 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9148 6 12 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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9149 6 13 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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9150 7 14 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9151 7 15 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9152 8 16 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9153 9 17 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9154 11 18 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9155 18 19 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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9156 19 20 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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9157 20 21 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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9158 21 22 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9159 22 23 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9160 7 10 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9161 9 16 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9162 12 18 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9163 1 24 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9164 3 25 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9165 M END
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9166 > <Name>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9167 Dronabinol
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9168
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9169 > <MolecularFormula>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9170 C21H30O2
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9171
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9172 > <MolecularWeight>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9173 314.46
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9174
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9175 > <ExactMass>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9176 314.2246
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9177
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9178 > <HeavyAtoms>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9179 23
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9180
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9181 > <Rings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9182 3
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9183
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9184 > <AromaticRings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9185 1
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9186
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9187 > <MolecularVolume>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9188 330.90
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9189
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9190 > <RotatableBonds>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9191 4
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9192
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9193 > <HydrogenBondDonors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9194 1
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9195
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9196 > <HydrogenBondAcceptors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9197 2
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9198
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9199 > <SLogP>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9200 6.02
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9201
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9202 > <SMR>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9203 95.78
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9204
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9205 > <TPSA>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9206 31.53
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9207
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9208 > <Fsp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9209 0.62
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9210
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9211 > <Sp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9212 13
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9213
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9214 > <MolecularComplexity>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9215 45
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9216
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9217 $$$$
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9218 Cephalothin
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9219 NPC 12051113412D
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9220
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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deepakjadmin
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
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deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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deepakjadmin
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73ae111cf86f Uploaded
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deepakjadmin
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73ae111cf86f Uploaded
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deepakjadmin
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deepakjadmin
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deepakjadmin
parents:
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deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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deepakjadmin
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deepakjadmin
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deepakjadmin
parents:
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parents:
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parents:
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parents:
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parents:
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parents:
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parents:
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parents:
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parents:
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parents:
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parents:
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parents:
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parents:
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parents:
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parents:
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parents:
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parents:
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parents:
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deepakjadmin
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diff changeset
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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9275 4 5 1 0 0 0 0
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
diff changeset
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deepakjadmin
parents:
diff changeset
9280 M END
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9281 > <Name>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9283
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9284 > <MolecularFormula>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9285 C16H16N2O6S2
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9286
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9287 > <MolecularWeight>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9288 396.44
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9289
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9290 > <ExactMass>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9291 396.0450
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9292
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9294 26
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9295
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9297 3
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9298
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9300 1
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9301
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9302 > <MolecularVolume>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9303 330.66
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9304
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9306 7
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9307
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9308 > <HydrogenBondDonors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9309 2
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9310
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9311 > <HydrogenBondAcceptors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9312 8
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9313
73ae111cf86f Uploaded
deepakjadmin
parents:
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9314 > <SLogP>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9315 1.73
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9316
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9317 > <SMR>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9318 96.34
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9319
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9321 113.01
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9322
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9324 0.38
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9325
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9327 6
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9328
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9329 > <MolecularComplexity>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9330 64
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9331
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
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9333 Dienogest
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
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9335
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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deepakjadmin
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deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
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deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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9365 4 5 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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9366 5 6 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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9367 6 7 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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9368 7 8 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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9370 9 10 2 0 0 0 0
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deepakjadmin
parents:
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9371 9 11 1 0 0 0 0
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deepakjadmin
parents:
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9372 11 12 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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9374 12 13 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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9375 13 14 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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9376 14 15 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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9377 15 5 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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9378 15 16 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9379 2 16 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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9380 16 17 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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9381 17 18 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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9383 2 19 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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9384 19 20 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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9385 19 21 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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9387 22 23 3 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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9388 15 24 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9389 16 25 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9390 M END
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9391 > <Name>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9392 Dienogest
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9393
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9395 C20H25NO2
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9396
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9398 311.42
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9399
73ae111cf86f Uploaded
deepakjadmin
parents:
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9400 > <ExactMass>
73ae111cf86f Uploaded
deepakjadmin
parents:
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9401 311.1885
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9402
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9404 23
73ae111cf86f Uploaded
deepakjadmin
parents:
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9405
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9407 4
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9408
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9410 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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9411
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
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9413 320.50
73ae111cf86f Uploaded
deepakjadmin
parents:
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9414
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9416 1
73ae111cf86f Uploaded
deepakjadmin
parents:
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9417
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9419 1
73ae111cf86f Uploaded
deepakjadmin
parents:
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9420
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9422 3
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9423
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9426
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9429
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9432
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
parents:
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9435
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
parents:
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9438
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9441
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
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9445
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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9528 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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73ae111cf86f Uploaded
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deepakjadmin
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deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
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deepakjadmin
parents:
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deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
parents:
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9561
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deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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deepakjadmin
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deepakjadmin
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73ae111cf86f Uploaded
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deepakjadmin
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deepakjadmin
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73ae111cf86f Uploaded
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deepakjadmin
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9570
73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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deepakjadmin
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deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
parents:
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9576
73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
parents:
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9578 51
73ae111cf86f Uploaded
deepakjadmin
parents:
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9579
73ae111cf86f Uploaded
deepakjadmin
parents:
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deepakjadmin
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73ae111cf86f Uploaded
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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9652 M END
73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
parents:
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9658
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
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deepakjadmin
parents:
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9661
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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9664
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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9667
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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9669 4
73ae111cf86f Uploaded
deepakjadmin
parents:
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9670
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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9672 2
73ae111cf86f Uploaded
deepakjadmin
parents:
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9673
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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9675 363.96
73ae111cf86f Uploaded
deepakjadmin
parents:
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9676
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9678 5
73ae111cf86f Uploaded
deepakjadmin
parents:
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9679
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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9681 2
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9682
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9684 7
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9685
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9686 > <SLogP>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9687 3.91
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9688
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9689 > <SMR>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9690 112.64
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9691
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9692 > <TPSA>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9693 95.94
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9694
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9695 > <Fsp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9696 0.38
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9697
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9698 > <Sp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9699 8
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9700
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9701 > <MolecularComplexity>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9702 70
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9703
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9704 $$$$
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9705 Ertiprotafib
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9706 NPC 12051113412D
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9707
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9708 36 40 0 0 0 0 999 V2000
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9709 1.5414 -2.3822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9710 2.2559 -1.9697 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9711 2.2559 -1.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9712 1.5414 -3.2072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9713 0.8269 -1.9697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9714 1.5414 -0.7322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9715 0.8269 -1.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9716 0.1125 -0.7322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9717 0.1125 0.0928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9718 0.8269 0.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9719 1.5414 0.0928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9720 2.9703 -2.3822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9721 3.6848 -1.9697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9722 3.6848 -1.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9723 4.3993 -0.7322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9724 5.1137 -1.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9725 5.1137 -1.9697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9726 4.3992 -2.3822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9727 4.3992 -3.2072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9728 2.9703 -0.7322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9729 7.2572 -0.7322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9730 6.5426 -1.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9731 6.7142 -1.9517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9732 7.5347 -2.0379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9733 7.8702 -1.2842 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9734 7.2572 0.0928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9735 5.8282 -0.7322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9736 5.8282 0.0928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9737 5.1137 0.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9738 5.1137 1.3303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9739 5.8282 1.7428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9740 6.5426 1.3303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9741 6.5426 0.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9742 6.1622 -2.5648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9743 7.9472 -2.7524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9744 7.9716 0.5053 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9745 1 2 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9746 2 3 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9747 1 4 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9748 1 5 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9749 6 7 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9750 7 8 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9751 8 9 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9752 9 10 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9753 10 11 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9754 6 11 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9755 3 6 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9756 13 14 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9757 14 15 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9758 15 16 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9759 16 17 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9760 17 18 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9761 13 18 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9762 12 13 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9763 18 19 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9764 14 20 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9765 21 22 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9766 22 23 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9767 23 24 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9768 24 25 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9769 21 25 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9770 27 28 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9771 28 29 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9772 29 30 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9773 30 31 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9774 31 32 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9775 32 33 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9776 26 33 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9777 28 33 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9778 21 26 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9779 22 27 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9780 23 34 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9781 24 35 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9782 26 36 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9783 16 27 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9784 2 12 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9785 M END
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9786 > <Name>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9787 Ertiprotafib
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9788
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9789 > <MolecularFormula>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9790 C31H27BrO3S
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9791
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9792 > <MolecularWeight>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9793 559.51
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9794
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9795 > <ExactMass>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9796 558.0864
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9797
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9798 > <HeavyAtoms>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9799 36
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9800
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9801 > <Rings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9802 5
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9803
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9804 > <AromaticRings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9805 5
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9806
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9807 > <MolecularVolume>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9808 458.40
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9809
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9810 > <RotatableBonds>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9811 6
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9812
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9813 > <HydrogenBondDonors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9814 1
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9815
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9816 > <HydrogenBondAcceptors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9817 3
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9818
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9819 > <SLogP>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9820 9.08
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9821
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9822 > <SMR>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9823 154.12
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9824
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9825 > <TPSA>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9826 46.53
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9827
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9828 > <Fsp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9829 0.19
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9830
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9831 > <Sp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9832 6
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9833
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9834 > <MolecularComplexity>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9835 51
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9836
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9837 $$$$
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9838 Pifarnine
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9839 NPC 12051113412D
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9840
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9841 31 33 0 0 0 0 999 V2000
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9842 14.7838 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9843 14.0693 0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9844 14.0693 -0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9845 13.3549 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9846 12.6404 0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9847 11.9259 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9848 11.2115 0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9849 11.2115 -0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9852 9.0681 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9856 6.9246 0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9857 6.2102 1.1104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9858 5.4957 0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9859 4.7812 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9860 4.7812 1.9354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9861 4.0668 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9862 3.3523 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9863 3.3523 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9866 1.1387 0.8555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9867 0.6538 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9868 1.1387 2.1904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9869 1.9233 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9870 2.6378 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9872 6.2102 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9877 5 6 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9878 6 7 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9883 11 12 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9884 12 13 1 0 0 0 0
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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9888 16 17 1 0 0 0 0
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deepakjadmin
parents:
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9889 17 18 1 0 0 0 0
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deepakjadmin
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deepakjadmin
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9891 19 20 1 0 0 0 0
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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9894 22 23 1 0 0 0 0
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deepakjadmin
parents:
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9895 23 24 2 0 0 0 0
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deepakjadmin
parents:
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
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deepakjadmin
parents:
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9905 16 31 1 0 0 0 0
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deepakjadmin
parents:
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9906 M END
73ae111cf86f Uploaded
deepakjadmin
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9907 > <Name>
73ae111cf86f Uploaded
deepakjadmin
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9908 Pifarnine
73ae111cf86f Uploaded
deepakjadmin
parents:
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9909
73ae111cf86f Uploaded
deepakjadmin
parents:
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9910 > <MolecularFormula>
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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9912
73ae111cf86f Uploaded
deepakjadmin
parents:
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9913 > <MolecularWeight>
73ae111cf86f Uploaded
deepakjadmin
parents:
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9914 424.62
73ae111cf86f Uploaded
deepakjadmin
parents:
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9915
73ae111cf86f Uploaded
deepakjadmin
parents:
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9916 > <ExactMass>
73ae111cf86f Uploaded
deepakjadmin
parents:
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9917 424.3090
73ae111cf86f Uploaded
deepakjadmin
parents:
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9918
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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9920 31
73ae111cf86f Uploaded
deepakjadmin
parents:
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9921
73ae111cf86f Uploaded
deepakjadmin
parents:
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9922 > <Rings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9923 3
73ae111cf86f Uploaded
deepakjadmin
parents:
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9924
73ae111cf86f Uploaded
deepakjadmin
parents:
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9925 > <AromaticRings>
73ae111cf86f Uploaded
deepakjadmin
parents:
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9926 1
73ae111cf86f Uploaded
deepakjadmin
parents:
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9927
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
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9929 451.42
73ae111cf86f Uploaded
deepakjadmin
parents:
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9930
73ae111cf86f Uploaded
deepakjadmin
parents:
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9931 > <RotatableBonds>
73ae111cf86f Uploaded
deepakjadmin
parents:
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9932 10
73ae111cf86f Uploaded
deepakjadmin
parents:
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9933
73ae111cf86f Uploaded
deepakjadmin
parents:
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9934 > <HydrogenBondDonors>
73ae111cf86f Uploaded
deepakjadmin
parents:
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9935 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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9936
73ae111cf86f Uploaded
deepakjadmin
parents:
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9937 > <HydrogenBondAcceptors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9938 4
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9939
73ae111cf86f Uploaded
deepakjadmin
parents:
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9940 > <SLogP>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9941 7.38
73ae111cf86f Uploaded
deepakjadmin
parents:
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9942
73ae111cf86f Uploaded
deepakjadmin
parents:
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9943 > <SMR>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9944 132.15
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9945
73ae111cf86f Uploaded
deepakjadmin
parents:
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9946 > <TPSA>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9947 29.08
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9948
73ae111cf86f Uploaded
deepakjadmin
parents:
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9949 > <Fsp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9950 0.56
73ae111cf86f Uploaded
deepakjadmin
parents:
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9951
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9953 15
73ae111cf86f Uploaded
deepakjadmin
parents:
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9954
73ae111cf86f Uploaded
deepakjadmin
parents:
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9955 > <MolecularComplexity>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9956 56
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9957
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9958 $$$$
73ae111cf86f Uploaded
deepakjadmin
parents:
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9959 Amrubicin
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9960 NPC 12051113412D
73ae111cf86f Uploaded
deepakjadmin
parents:
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9961
73ae111cf86f Uploaded
deepakjadmin
parents:
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9962 35 39 0 0 1 0 999 V2000
73ae111cf86f Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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9999 2 3 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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10000 4 2 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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10002 4 6 1 0 0 0 0
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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10010 13 14 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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10012 15 16 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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10013 9 16 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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10014 7 17 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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10016 18 19 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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10017 4 19 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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10018 18 20 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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10019 20 21 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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10020 20 22 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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10022 23 24 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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10023 23 25 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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10024 25 26 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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10025 26 27 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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10026 27 28 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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10027 28 29 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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10028 29 30 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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10030 30 31 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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10031 31 32 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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10032 31 33 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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10033 22 33 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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10034 33 34 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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10035 17 34 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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10036 34 35 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10037 M END
73ae111cf86f Uploaded
deepakjadmin
parents:
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10038 > <Name>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10039 Amrubicin
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10040
73ae111cf86f Uploaded
deepakjadmin
parents:
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10041 > <MolecularFormula>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10042 C25H25NO9
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10043
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10044 > <MolecularWeight>
73ae111cf86f Uploaded
deepakjadmin
parents:
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10045 483.47
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10046
73ae111cf86f Uploaded
deepakjadmin
parents:
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10047 > <ExactMass>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10048 483.1529
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10049
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10050 > <HeavyAtoms>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10051 35
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10052
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10053 > <Rings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10054 5
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10055
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10056 > <AromaticRings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10057 2
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10058
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10059 > <MolecularVolume>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10060 423.81
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10061
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10062 > <RotatableBonds>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10063 3
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10064
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10065 > <HydrogenBondDonors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10066 5
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10067
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10068 > <HydrogenBondAcceptors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10069 10
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10070
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10071 > <SLogP>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10072 2.06
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10073
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10074 > <SMR>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10075 121.73
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10076
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10077 > <TPSA>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10078 178.68
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10079
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10080 > <Fsp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10081 0.40
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10082
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10083 > <Sp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10084 10
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10085
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10086 > <MolecularComplexity>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10087 63
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10088
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10089 $$$$
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10090 Aceneuramic
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10091 NPC 12051113412D
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10092
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10093 21 21 0 0 0 0 999 V2000
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10094 0.2623 0.0103 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10095 -0.1622 -0.6971 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10096 -0.1484 0.7281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10097 1.0869 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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10136 M END
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deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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10139
73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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deepakjadmin
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10142
73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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10144 309.27
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deepakjadmin
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10145
73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
parents:
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10151
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
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10153 1
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deepakjadmin
parents:
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10154
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deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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10156 0
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deepakjadmin
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deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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10168 10
73ae111cf86f Uploaded
deepakjadmin
parents:
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10169
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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10172
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
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10174 68.35
73ae111cf86f Uploaded
deepakjadmin
parents:
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10175
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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deepakjadmin
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10178
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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10181
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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10183 9
73ae111cf86f Uploaded
deepakjadmin
parents:
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10184
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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10186 53
73ae111cf86f Uploaded
deepakjadmin
parents:
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10187
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
deepakjadmin
parents:
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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deepakjadmin
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
deepakjadmin
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deepakjadmin
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
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deepakjadmin
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73ae111cf86f Uploaded
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deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
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parents:
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
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parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
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parents:
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
deepakjadmin
parents:
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parents:
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
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parents:
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
deepakjadmin
parents:
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10290
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
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deepakjadmin
parents:
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73ae111cf86f Uploaded
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parents:
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73ae111cf86f Uploaded
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parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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10296
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deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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10299
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10300 $$$$
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10301 Azlocillin
73ae111cf86f Uploaded
deepakjadmin
parents:
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10302 NPC 12051113412D
73ae111cf86f Uploaded
deepakjadmin
parents:
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10303
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deepakjadmin
parents:
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deepakjadmin
parents:
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10376 M END
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10396 1
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10427
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10503 25 34 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10504 29 34 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10505 M END
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10506 > <Name>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10507 Talampicillin
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10508
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10509 > <MolecularFormula>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10510 C24H23N3O6S
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10511
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10512 > <MolecularWeight>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10513 481.52
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10514
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10515 > <ExactMass>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10516 481.1308
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10517
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10518 > <HeavyAtoms>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10519 34
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10520
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10521 > <Rings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10522 5
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10523
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10524 > <AromaticRings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10525 2
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10526
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10527 > <MolecularVolume>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10528 418.01
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10529
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10530 > <RotatableBonds>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10531 6
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10532
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10533 > <HydrogenBondDonors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10534 2
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10535
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10536 > <HydrogenBondAcceptors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10537 9
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10538
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10539 > <SLogP>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10540 2.79
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10541
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10542 > <SMR>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10543 124.13
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10544
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10545 > <TPSA>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10546 130.10
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10547
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10548 > <Fsp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10549 0.33
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10550
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10551 > <Sp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10552 8
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10553
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10554 > <MolecularComplexity>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10555 62
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10556
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10557 $$$$
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10558 Carfecillin
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10559 NPC 12051113412D
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10560
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10561 32 35 0 0 1 0 999 V2000
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10562 -4.2838 2.4072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10563 -3.8344 1.7153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10564 -4.5695 1.3408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10565 -3.1933 2.2345 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10566 -2.5014 1.7852 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10567 -1.7045 1.5717 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10568 -0.9900 1.9842 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10569 -0.2755 1.5717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10570 -0.2755 0.7467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10571 0.4389 1.9842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10572 1.1534 1.5717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10573 1.1534 0.7467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10574 1.8679 1.9842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10575 2.5823 1.5717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10576 3.2968 1.9842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10577 4.0113 1.5717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10578 4.0113 0.7467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10579 3.2968 0.3342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10580 2.5823 0.7467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10581 0.4389 2.8092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10582 -0.2755 3.2217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10583 -0.2755 4.0467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10584 0.4389 4.4592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10585 1.1534 4.0467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10586 1.1534 3.2217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10587 -1.9180 0.7748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10588 -1.5055 0.0603 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10589 -2.7149 0.9883 0.0000 N 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10590 -3.5388 0.9451 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10591 -3.9881 0.2532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10592 -4.8120 0.2964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10593 -3.6136 -0.4819 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10594 1 2 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10595 2 3 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10596 2 4 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10597 4 5 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10598 5 6 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10599 6 7 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10600 7 8 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10601 8 9 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10602 8 10 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10603 10 11 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10604 11 12 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10605 11 13 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10606 13 14 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10607 14 15 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10608 15 16 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10609 16 17 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10610 17 18 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10611 18 19 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10612 14 19 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10613 10 20 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10614 20 21 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10615 21 22 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10616 22 23 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10617 23 24 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10618 24 25 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10619 20 25 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10620 6 26 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10621 26 27 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10622 26 28 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10623 5 28 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10624 28 29 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10625 2 29 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10626 29 30 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10627 30 31 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10628 30 32 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10629 M END
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10630 > <Name>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10631 Carfecillin
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10632
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10633 > <MolecularFormula>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10634 C23H22N2O6S
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10635
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10636 > <MolecularWeight>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10637 454.50
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10638
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10639 > <ExactMass>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10640 454.1199
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10641
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10642 > <HeavyAtoms>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10643 32
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10644
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10645 > <Rings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10646 4
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10647
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10648 > <AromaticRings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10649 2
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10650
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10651 > <MolecularVolume>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10652 402.07
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10653
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10654 > <RotatableBonds>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10655 7
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10656
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10657 > <HydrogenBondDonors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10658 2
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10659
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10660 > <HydrogenBondAcceptors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10661 8
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10662
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10663 > <SLogP>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10664 3.15
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10665
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10666 > <SMR>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10667 118.97
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10668
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10669 > <TPSA>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10670 113.01
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10671
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10672 > <Fsp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10673 0.30
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10674
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10675 > <Sp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10676 7
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10677
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10678 > <MolecularComplexity>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10679 63
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10680
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10681 $$$$
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10682 Medrogestone
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10683 NPC 12051113412D
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10684
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10685 28 31 0 0 0 0 999 V2000
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10686 0.2249 -0.6087 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10687 0.9205 -0.2159 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10688 -0.4647 -0.1559 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10689 0.2249 -1.3912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10690 0.9205 0.5727 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10691 2.3028 -0.2159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10692 -1.1603 -0.6087 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10694 -0.4437 -1.8380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10695 1.6072 1.0014 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10697 0.9205 1.5412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10698 2.3028 0.5727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10699 -1.1603 -1.3912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10700 -1.8469 -0.1559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10701 -1.1603 0.3538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10702 -0.4437 -2.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10703 1.5882 1.9119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10705 -1.8469 -1.8380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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deepakjadmin
parents:
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deepakjadmin
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10745 M END
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deepakjadmin
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73ae111cf86f Uploaded
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deepakjadmin
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73ae111cf86f Uploaded
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10750 C23H32O2
73ae111cf86f Uploaded
deepakjadmin
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10751
73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
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deepakjadmin
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10754
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deepakjadmin
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deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
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deepakjadmin
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deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
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deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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deepakjadmin
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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deepakjadmin
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10778
73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
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deepakjadmin
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10781
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73ae111cf86f Uploaded
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deepakjadmin
parents:
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10784
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deepakjadmin
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73ae111cf86f Uploaded
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deepakjadmin
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
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deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
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deepakjadmin
parents:
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deepakjadmin
parents:
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10796
73ae111cf86f Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
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parents:
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
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10888
73ae111cf86f Uploaded
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
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10900
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
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parents:
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10906
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
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parents:
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73ae111cf86f Uploaded
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10910
73ae111cf86f Uploaded
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parents:
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73ae111cf86f Uploaded
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deepakjadmin
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10985 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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73ae111cf86f Uploaded
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deepakjadmin
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11000
73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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11003
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deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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11005 0
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deepakjadmin
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deepakjadmin
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deepakjadmin
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11011 7
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
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11018
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deepakjadmin
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deepakjadmin
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11024
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
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11036
73ae111cf86f Uploaded
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
deepakjadmin
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11111
73ae111cf86f Uploaded
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73ae111cf86f Uploaded
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11113 1
73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
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11119 4
73ae111cf86f Uploaded
deepakjadmin
parents:
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11120
73ae111cf86f Uploaded
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parents:
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73ae111cf86f Uploaded
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11122 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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11123
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73ae111cf86f Uploaded
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parents:
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11125 2
73ae111cf86f Uploaded
deepakjadmin
parents:
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11126
73ae111cf86f Uploaded
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parents:
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
deepakjadmin
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diff changeset
11129
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11130 > <SMR>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11131 98.64
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11132
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11133 > <TPSA>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11134 18.46
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11135
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11136 > <Fsp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11137 0.73
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11138
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11139 > <Sp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11140 16
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11141
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11142 > <MolecularComplexity>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11143 41
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11144
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11145 $$$$
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11146 Trospectomycin
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11147 NPC 12051113412D
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11148
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
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deepakjadmin
parents:
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deepakjadmin
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deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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11189 14 13 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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11194 8 19 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11200 25 24 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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11201 26 25 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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11202 4 27 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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11203 3 6 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11204 12 14 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11205 10 9 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11206 M END
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11207 > <Name>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11208 Trospectomycin
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11209
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11210 > <MolecularFormula>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11211 C17H30N2O7
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11212
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11213 > <MolecularWeight>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11214 374.43
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11215
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11216 > <ExactMass>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11217 374.2053
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11218
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11219 > <HeavyAtoms>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11220 26
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11221
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11222 > <Rings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11223 3
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11224
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11225 > <AromaticRings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11226 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11227
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11228 > <MolecularVolume>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11229 346.47
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11230
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11231 > <RotatableBonds>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11232 5
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11233
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11234 > <HydrogenBondDonors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11235 5
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11236
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11237 > <HydrogenBondAcceptors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11238 9
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11239
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11240 > <SLogP>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11241 0.82
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11242
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11243 > <SMR>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11244 94.82
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11245
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11246 > <TPSA>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11247 135.72
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11248
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11249 > <Fsp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11250 0.94
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11251
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11252 > <Sp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11253 16
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11254
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11255 > <MolecularComplexity>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11256 58
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11257
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11258 $$$$
73ae111cf86f Uploaded
deepakjadmin
parents:
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11259 Daunorubicin
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11260 NPC 12051113412D
73ae111cf86f Uploaded
deepakjadmin
parents:
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11261
73ae111cf86f Uploaded
deepakjadmin
parents:
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11327 23 28 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11328 24 29 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11329 25 30 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11330 27 31 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11331 28 32 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11332 28 33 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11333 29 34 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11334 30 35 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11335 30 36 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11336 32 37 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11337 36 38 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11338 7 12 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11339 9 10 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11340 19 25 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11341 29 32 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11342 31 35 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11343 M END
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11344 > <Name>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11345 Daunorubicin
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11346
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11347 > <MolecularFormula>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11348 C27H29NO10
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11349
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11350 > <MolecularWeight>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11351 527.52
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11352
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11353 > <ExactMass>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11354 527.1791
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11355
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11356 > <HeavyAtoms>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11357 38
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11358
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11359 > <Rings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11360 5
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11361
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11362 > <AromaticRings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11363 2
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11364
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11365 > <MolecularVolume>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11366 467.20
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11367
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11368 > <RotatableBonds>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11369 4
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11370
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11371 > <HydrogenBondDonors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11372 5
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11373
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11374 > <HydrogenBondAcceptors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11375 11
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11376
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11377 > <SLogP>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11378 2.46
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11379
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11380 > <SMR>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11381 132.90
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11382
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11383 > <TPSA>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11384 187.91
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11385
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11386 > <Fsp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11387 0.44
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11388
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11389 > <Sp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11390 12
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11391
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11392 > <MolecularComplexity>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11393 63
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11394
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11395 $$$$
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11396 Pantoprazole
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11397 NPC 12051113412D
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11398
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11399 26 28 0 0 0 0 999 V2000
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11400 -5.1659 -2.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11401 -4.3409 -2.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11402 -3.9284 -2.1269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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11403 -4.3409 -1.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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11404 -3.9284 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11405 -3.1034 -0.6979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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11406 -2.6909 -1.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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11407 -1.8659 -1.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11408 -1.4534 -0.6979 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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11409 -1.8659 0.0165 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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11410 -0.6284 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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11411 -0.1435 -1.3654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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11412 0.6411 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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11413 0.6411 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11414 -0.1435 -0.0305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11415 1.3556 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11416 2.0701 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11417 2.7845 0.1271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11418 3.4990 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11419 4.2135 0.1271 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11420 3.4990 -1.1104 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11421 2.0701 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11422 1.3556 -1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11423 -3.1034 -2.1269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11424 -2.6909 -2.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11425 -3.1034 -3.5558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11426 1 2 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11427 2 3 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11428 3 4 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11429 4 5 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11430 5 6 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11431 6 7 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11432 7 8 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11433 8 9 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11434 9 10 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11435 9 11 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11436 11 12 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11437 12 13 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11438 13 14 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11439 14 15 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11440 11 15 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11441 14 16 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11442 16 17 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11443 17 18 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11444 18 19 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11445 19 20 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11446 19 21 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11447 17 22 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11448 22 23 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11449 13 23 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11450 7 24 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11451 3 24 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11452 24 25 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11453 25 26 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11454 M END
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11455 > <Name>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11456 Pantoprazole
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11457
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11458 > <MolecularFormula>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11459 C16H15F2N3O4S
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11460
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11461 > <MolecularWeight>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11462 383.37
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11463
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11464 > <ExactMass>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11465 383.0751
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11466
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11467 > <HeavyAtoms>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11468 26
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11469
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11470 > <Rings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11471 3
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11472
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11473 > <AromaticRings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11474 3
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11475
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11476 > <MolecularVolume>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11477 295.91
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11478
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11479 > <RotatableBonds>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11480 7
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11481
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11482 > <HydrogenBondDonors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11483 1
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11484
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11485 > <HydrogenBondAcceptors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11486 7
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11487
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11488 > <SLogP>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11489 3.59
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11490
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11491 > <SMR>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11492 90.25
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11493
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11494 > <TPSA>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11495 86.33
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11496
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11497 > <Fsp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11498 0.25
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11499
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11500 > <Sp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11501 4
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11502
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11503 > <MolecularComplexity>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11504 76
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11505
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11506 $$$$
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11507 Anagestone
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11508 NPC 12051113412D
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11509
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11510 24 27 0 0 1 0 999 V2000
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11511 0.6240 2.6126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11512 0.6240 1.7876 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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11513 -0.0904 1.3751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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11514 -0.0904 0.5501 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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11515 -0.8049 0.1376 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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11516 -1.5895 0.3925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
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parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
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deepakjadmin
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deepakjadmin
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deepakjadmin
parents:
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11561 18 24 1 0 0 0 0
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deepakjadmin
parents:
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11562 M END
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deepakjadmin
parents:
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11563 > <Name>
73ae111cf86f Uploaded
deepakjadmin
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11564 Anagestone
73ae111cf86f Uploaded
deepakjadmin
parents:
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11565
73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
parents:
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11568
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deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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11570 330.50
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deepakjadmin
parents:
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11571
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deepakjadmin
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deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
parents:
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deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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deepakjadmin
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11577
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deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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11579 4
73ae111cf86f Uploaded
deepakjadmin
parents:
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11580
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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11582 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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11583
73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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11585 352.02
73ae111cf86f Uploaded
deepakjadmin
parents:
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11586
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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11588 1
73ae111cf86f Uploaded
deepakjadmin
parents:
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11589
73ae111cf86f Uploaded
deepakjadmin
parents:
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11590 > <HydrogenBondDonors>
73ae111cf86f Uploaded
deepakjadmin
parents:
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11591 1
73ae111cf86f Uploaded
deepakjadmin
parents:
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11592
73ae111cf86f Uploaded
deepakjadmin
parents:
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11593 > <HydrogenBondAcceptors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11594 2
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11595
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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11597 5.19
73ae111cf86f Uploaded
deepakjadmin
parents:
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11598
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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11600 97.01
73ae111cf86f Uploaded
deepakjadmin
parents:
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11601
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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11604
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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11607
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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deepakjadmin
parents:
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11610
73ae111cf86f Uploaded
deepakjadmin
parents:
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11611 > <MolecularComplexity>
73ae111cf86f Uploaded
deepakjadmin
parents:
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11612 42
73ae111cf86f Uploaded
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parents:
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11613
73ae111cf86f Uploaded
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parents:
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11614 $$$$
73ae111cf86f Uploaded
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11617
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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11689 M END
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
deepakjadmin
parents:
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11695
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
deepakjadmin
parents:
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11701
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
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parents:
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
deepakjadmin
parents:
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11709 0
73ae111cf86f Uploaded
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11710
73ae111cf86f Uploaded
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parents:
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
deepakjadmin
parents:
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11719
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
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11721 6
73ae111cf86f Uploaded
deepakjadmin
parents:
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11722
73ae111cf86f Uploaded
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parents:
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
deepakjadmin
parents:
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11725
73ae111cf86f Uploaded
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parents:
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
deepakjadmin
parents:
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11728
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
deepakjadmin
parents:
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11731
73ae111cf86f Uploaded
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
deepakjadmin
parents:
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11734
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
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11736 18
73ae111cf86f Uploaded
deepakjadmin
parents:
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11737
73ae111cf86f Uploaded
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parents:
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73ae111cf86f Uploaded
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parents:
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11739 52
73ae111cf86f Uploaded
deepakjadmin
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11740
73ae111cf86f Uploaded
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parents:
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
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parents:
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73ae111cf86f Uploaded
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11744
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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deepakjadmin
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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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11964 M END
73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
parents:
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11979
73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
parents:
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11981 4
73ae111cf86f Uploaded
deepakjadmin
parents:
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11982
73ae111cf86f Uploaded
deepakjadmin
parents:
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11983 > <AromaticRings>
73ae111cf86f Uploaded
deepakjadmin
parents:
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11984 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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11985
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11986 > <MolecularVolume>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11987 437.86
73ae111cf86f Uploaded
deepakjadmin
parents:
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11988
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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11990 7
73ae111cf86f Uploaded
deepakjadmin
parents:
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11991
73ae111cf86f Uploaded
deepakjadmin
parents:
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11992 > <HydrogenBondDonors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11993 1
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11994
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11995 > <HydrogenBondAcceptors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11996 7
73ae111cf86f Uploaded
deepakjadmin
parents:
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11997
73ae111cf86f Uploaded
deepakjadmin
parents:
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11998 > <SLogP>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11999 4.77
73ae111cf86f Uploaded
deepakjadmin
parents:
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12000
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
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12002 117.17
73ae111cf86f Uploaded
deepakjadmin
parents:
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12003
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
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parents:
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12005 99.13
73ae111cf86f Uploaded
deepakjadmin
parents:
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12006
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
12008 0.71
73ae111cf86f Uploaded
deepakjadmin
parents:
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12009
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
12011 17
73ae111cf86f Uploaded
deepakjadmin
parents:
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12012
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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12014 51
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
12015
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
12016 $$$$
73ae111cf86f Uploaded
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73ae111cf86f Uploaded
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73ae111cf86f Uploaded
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deepakjadmin
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73ae111cf86f Uploaded
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deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
parents:
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deepakjadmin
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deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
parents:
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deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
parents:
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12074 26 27 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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12076 6 7 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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12077 22 28 3 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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12080 7 2 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
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73ae111cf86f Uploaded
deepakjadmin
parents:
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12082 14 15 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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12083 25 31 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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12084 3 4 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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12086 15 16 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
12087 1 33 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
12088 M END
73ae111cf86f Uploaded
deepakjadmin
parents:
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12089 > <Name>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
12090 Dexverapamil
73ae111cf86f Uploaded
deepakjadmin
parents:
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12091
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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12094
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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12096 454.60
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
12097
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
12099 454.2832
73ae111cf86f Uploaded
deepakjadmin
parents:
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12100
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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73ae111cf86f Uploaded
deepakjadmin
parents:
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12103
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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12105 2
73ae111cf86f Uploaded
deepakjadmin
parents:
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12106
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
12108 2
73ae111cf86f Uploaded
deepakjadmin
parents:
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12109
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
12111 465.18
73ae111cf86f Uploaded
deepakjadmin
parents:
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12112
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
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parents:
diff changeset
12114 13
73ae111cf86f Uploaded
deepakjadmin
parents:
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12115
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
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12117 0
73ae111cf86f Uploaded
deepakjadmin
parents:
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12118
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
12120 6
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
12121
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
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parents:
diff changeset
12123 5.66
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
12124
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
12126 132.64
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
12127
73ae111cf86f Uploaded
deepakjadmin
parents:
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73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
12129 63.95
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
12130
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
12131 > <Fsp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
12132 0.52
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
12133
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
12134 > <Sp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
12135 14
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
12136
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
12137 > <MolecularComplexity>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
12138 49
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
12139
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
12140 $$$$