smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCN1C(=O)C(=CNc2ccc3c(c2)CC2(C(=O)NC(=O)NC2=O)[C@H]2C[N@H+](C)CCN32)C(=O)NC1=S ZINC000009433877 553263571 /nfs/dbraw/zinc/26/35/71/553263571.db2.gz BDPIYVRGYIOLBM-SCOADAFUSA-N 1 2 511.564 -0.314 50 10 KBCALO CCN1C(=O)C(=CNc2ccc3c(c2)CC2(C(=O)NC(=O)NC2=O)[C@H]2C[N@@H+](C)CCN32)C(=O)NC1=S ZINC000009433877 553263569 /nfs/dbraw/zinc/26/35/69/553263569.db2.gz BDPIYVRGYIOLBM-SCOADAFUSA-N 1 2 511.564 -0.314 50 10 KBCALO CC[N@H+]1CCN2c3ccc(NC=C4C(=O)NC(=O)N(C(C)C)C4=O)cc3CC3(C(=O)NC(=O)NC3=O)[C@@H]2C1 ZINC000016975690 553585792 /nfs/dbraw/zinc/58/57/92/553585792.db2.gz VSGSMMDZIPVATA-QMJOVRGKSA-N 1 2 523.550 -0.112 50 10 KBCALO CC[N@@H+]1CCN2c3ccc(NC=C4C(=O)NC(=O)N(C(C)C)C4=O)cc3CC3(C(=O)NC(=O)NC3=O)[C@@H]2C1 ZINC000016975690 553585790 /nfs/dbraw/zinc/58/57/90/553585790.db2.gz VSGSMMDZIPVATA-QMJOVRGKSA-N 1 2 523.550 -0.112 50 10 KBCALO CCCN1C(=O)NC(=O)C(=CNc2ccc3c(c2)CC2(C(=O)NC(=O)NC2=O)[C@H]2C[N@H+](CC)CCN32)C1=O ZINC000018082437 553603570 /nfs/dbraw/zinc/60/35/70/553603570.db2.gz VSAYHFMICGCAFN-XSVZSIDJSA-N 1 2 523.550 -0.110 50 10 KBCALO CCCN1C(=O)NC(=O)C(=CNc2ccc3c(c2)CC2(C(=O)NC(=O)NC2=O)[C@H]2C[N@@H+](CC)CCN32)C1=O ZINC000018082437 553603563 /nfs/dbraw/zinc/60/35/63/553603563.db2.gz VSAYHFMICGCAFN-XSVZSIDJSA-N 1 2 523.550 -0.110 50 10 KBCALO CC[C@@H](C)N1C(=O)NC(=O)C(=CNc2ccc3c(c2)CC2(C(=O)NC(=O)NC2=O)[C@H]2C[N@H+](C)CCN32)C1=O ZINC000018087839 553603649 /nfs/dbraw/zinc/60/36/49/553603649.db2.gz UGKIYTBSBYWKHD-WVDMDIRISA-N 1 2 523.550 -0.112 50 10 KBCALO CC[C@@H](C)N1C(=O)NC(=O)C(=CNc2ccc3c(c2)CC2(C(=O)NC(=O)NC2=O)[C@H]2C[N@@H+](C)CCN32)C1=O ZINC000018087839 553603642 /nfs/dbraw/zinc/60/36/42/553603642.db2.gz UGKIYTBSBYWKHD-WVDMDIRISA-N 1 2 523.550 -0.112 50 10 KBCALO CCCN1C(=O)NC(=O)C(=CNc2ccc3c(c2)CC2(C(=O)NC(=O)NC2=O)[C@H]2C[N@H+](C)CCN32)C1=O ZINC000018098359 553604175 /nfs/dbraw/zinc/60/41/75/553604175.db2.gz XZTUERODHFMTAI-JBXOJTMHSA-N 1 2 509.523 -0.500 50 10 KBCALO CCCN1C(=O)NC(=O)C(=CNc2ccc3c(c2)CC2(C(=O)NC(=O)NC2=O)[C@H]2C[N@@H+](C)CCN32)C1=O ZINC000018098359 553604174 /nfs/dbraw/zinc/60/41/74/553604174.db2.gz XZTUERODHFMTAI-JBXOJTMHSA-N 1 2 509.523 -0.500 50 10 KBCALO CCN1C(=O)C(=CNc2ccc3c(c2)CC2(C(=O)NC(=O)NC2=O)[C@@H]2C[N@H+](C)CCN32)C(=O)NC1=S ZINC000018125784 553605456 /nfs/dbraw/zinc/60/54/56/553605456.db2.gz BDPIYVRGYIOLBM-DNXIFWLFSA-N 1 2 511.564 -0.726 50 10 KBCALO CCN1C(=O)C(=CNc2ccc3c(c2)CC2(C(=O)NC(=O)NC2=O)[C@@H]2C[N@@H+](C)CCN32)C(=O)NC1=S ZINC000018125784 553605455 /nfs/dbraw/zinc/60/54/55/553605455.db2.gz BDPIYVRGYIOLBM-DNXIFWLFSA-N 1 2 511.564 -0.726 50 10 KBCALO CC(C)N1C(=O)NC(=O)C(=CNc2ccc3c(c2)CC2(C(=O)NC(=O)NC2=O)[C@H]2C[N@H+](C)CCN32)C1=O ZINC000018156680 553606605 /nfs/dbraw/zinc/60/66/05/553606605.db2.gz IDQNSOOFLNWFIF-XBNGYDHASA-N 1 2 509.523 -0.502 50 10 KBCALO CC(C)N1C(=O)NC(=O)C(=CNc2ccc3c(c2)CC2(C(=O)NC(=O)NC2=O)[C@H]2C[N@@H+](C)CCN32)C1=O ZINC000018156680 553606603 /nfs/dbraw/zinc/60/66/03/553606603.db2.gz IDQNSOOFLNWFIF-XBNGYDHASA-N 1 2 509.523 -0.502 50 10 KBCALO CC(C)N1C(=O)C(=CNc2ccc3c(c2)CC2(C(=O)NC(=O)NC2=O)[C@@H]2C[N@H+](C)CCN32)C(=O)NC1=S ZINC000018158775 553606612 /nfs/dbraw/zinc/60/66/12/553606612.db2.gz CCABLJOYUQGDHV-MJSCBBHESA-N 1 2 525.591 -0.337 50 10 KBCALO CC(C)N1C(=O)C(=CNc2ccc3c(c2)CC2(C(=O)NC(=O)NC2=O)[C@@H]2C[N@@H+](C)CCN32)C(=O)NC1=S ZINC000018158775 553606610 /nfs/dbraw/zinc/60/66/10/553606610.db2.gz CCABLJOYUQGDHV-MJSCBBHESA-N 1 2 525.591 -0.337 50 10 KBCALO CC[C@H](C)N1C(=O)NC(=O)C(=CNc2ccc3c(c2)CC2(C(=O)NC(=O)NC2=O)[C@H]2C[N@H+](C)CCN32)C1=O ZINC000018166391 553606844 /nfs/dbraw/zinc/60/68/44/553606844.db2.gz UGKIYTBSBYWKHD-ROSRMXPWSA-N 1 2 523.550 -0.112 50 10 KBCALO CC[C@H](C)N1C(=O)NC(=O)C(=CNc2ccc3c(c2)CC2(C(=O)NC(=O)NC2=O)[C@H]2C[N@@H+](C)CCN32)C1=O ZINC000018166391 553606843 /nfs/dbraw/zinc/60/68/43/553606843.db2.gz UGKIYTBSBYWKHD-ROSRMXPWSA-N 1 2 523.550 -0.112 50 10 KBCALO CCCCN1C(=O)NC(=O)C(=CNc2ccc3c(c2)CC2(C(=O)NC(=O)NC2=O)[C@@H]2C[N@H+](C)CCN32)C1=O ZINC000018180401 553607419 /nfs/dbraw/zinc/60/74/19/553607419.db2.gz YZXJILCEUTWEHA-XOQYZJNISA-N 1 2 523.550 -0.110 50 10 KBCALO CCCCN1C(=O)NC(=O)C(=CNc2ccc3c(c2)CC2(C(=O)NC(=O)NC2=O)[C@@H]2C[N@@H+](C)CCN32)C1=O ZINC000018180401 553607414 /nfs/dbraw/zinc/60/74/14/553607414.db2.gz YZXJILCEUTWEHA-XOQYZJNISA-N 1 2 523.550 -0.110 50 10 KBCALO CCCN1C(=O)NC(=O)C(=CNc2ccc3c(c2)CC2(C(=O)NC(=O)NC2=O)[C@@H]2C[N@H+](C)CCN32)C1=O ZINC000018182420 553608191 /nfs/dbraw/zinc/60/81/91/553608191.db2.gz XZTUERODHFMTAI-HKBKRHGFSA-N 1 2 509.523 -0.500 50 10 KBCALO CCCN1C(=O)NC(=O)C(=CNc2ccc3c(c2)CC2(C(=O)NC(=O)NC2=O)[C@@H]2C[N@@H+](C)CCN32)C1=O ZINC000018182420 553608190 /nfs/dbraw/zinc/60/81/90/553608190.db2.gz XZTUERODHFMTAI-HKBKRHGFSA-N 1 2 509.523 -0.500 50 10 KBCALO CCCCN1C(=O)NC(=O)C(=CNc2ccc3c(c2)CC2(C(=O)NC(=O)NC2=O)[C@H]2C[N@H+](C)CCN32)C1=O ZINC000018205969 553610374 /nfs/dbraw/zinc/61/03/74/553610374.db2.gz YZXJILCEUTWEHA-XSVZSIDJSA-N 1 2 523.550 -0.110 50 10 KBCALO CCCCN1C(=O)NC(=O)C(=CNc2ccc3c(c2)CC2(C(=O)NC(=O)NC2=O)[C@H]2C[N@@H+](C)CCN32)C1=O ZINC000018205969 553610368 /nfs/dbraw/zinc/61/03/68/553610368.db2.gz YZXJILCEUTWEHA-XSVZSIDJSA-N 1 2 523.550 -0.110 50 10 KBCALO CC(C)N1C(=O)NC(=O)C(=CNc2ccc3c(c2)CC2(C(=O)NC(=O)NC2=O)[C@@H]2C[N@H+](C)CCN32)C1=O ZINC000035435264 554054700 /nfs/dbraw/zinc/05/47/00/554054700.db2.gz IDQNSOOFLNWFIF-MJSCBBHESA-N 1 2 509.523 -0.502 50 10 KBCALO CC(C)N1C(=O)NC(=O)C(=CNc2ccc3c(c2)CC2(C(=O)NC(=O)NC2=O)[C@@H]2C[N@@H+](C)CCN32)C1=O ZINC000035435264 554054699 /nfs/dbraw/zinc/05/46/99/554054699.db2.gz IDQNSOOFLNWFIF-MJSCBBHESA-N 1 2 509.523 -0.502 50 10 KBCALO CCCN1C(=O)NC(=O)C(=CNc2ccc3c(c2)CC2(C(=O)NC(=O)NC2=O)[C@@H]2C[N@H+](CC)CCN32)C1=O ZINC000035435270 554054678 /nfs/dbraw/zinc/05/46/78/554054678.db2.gz VSAYHFMICGCAFN-XOQYZJNISA-N 1 2 523.550 -0.110 50 10 KBCALO CCCN1C(=O)NC(=O)C(=CNc2ccc3c(c2)CC2(C(=O)NC(=O)NC2=O)[C@@H]2C[N@@H+](CC)CCN32)C1=O ZINC000035435270 554054675 /nfs/dbraw/zinc/05/46/75/554054675.db2.gz VSAYHFMICGCAFN-XOQYZJNISA-N 1 2 523.550 -0.110 50 10 KBCALO COc1c(O)c(CN2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)c2c(c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC2=O ZINC000079189744 553667302 /nfs/dbraw/zinc/66/73/02/553667302.db2.gz POHSHDAKXFIOAX-AFOYLGMVSA-N 1 2 560.556 -0.154 50 10 biogenic KBCALO O=C1NC(=O)C(=CNc2ccc3c(c2)CC2(C(=O)NC(=O)NC2=O)[C@@H]2C[N@H+](Cc4ccccc4)CCN32)C(=O)N1 ZINC000101326211 554729117 /nfs/dbraw/zinc/72/91/17/554729117.db2.gz SCXVTBXHDWHGSY-FQEVSTJZSA-N 1 2 543.540 -0.052 50 10 KBCALO O=C1NC(=O)C(=CNc2ccc3c(c2)CC2(C(=O)NC(=O)NC2=O)[C@@H]2C[N@@H+](Cc4ccccc4)CCN32)C(=O)N1 ZINC000101326211 554729114 /nfs/dbraw/zinc/72/91/14/554729114.db2.gz SCXVTBXHDWHGSY-FQEVSTJZSA-N 1 2 543.540 -0.052 50 10 KBCALO COc1c(O)c(CN2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)c2c(c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1OC2=O ZINC000170622006 1066211067 /nfs/dbraw/zinc/21/10/67/1066211067.db2.gz POHSHDAKXFIOAX-PEIMUEQGSA-N 1 2 560.556 -0.154 50 10 KBCALO COc1c(O)c(CN2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)c2c(c1O)[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1OC2=O ZINC000170622007 1066211001 /nfs/dbraw/zinc/21/10/01/1066211001.db2.gz POHSHDAKXFIOAX-GBTWPGOASA-N 1 2 560.556 -0.154 50 10 KBCALO COc1c(O)c(CN2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)c2c(c1O)[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC2=O ZINC000170622008 1066211033 /nfs/dbraw/zinc/21/10/33/1066211033.db2.gz POHSHDAKXFIOAX-URKLEXGHSA-N 1 2 560.556 -0.154 50 10 KBCALO