smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C/N=C1\SC(CC(=O)Nc2cccc(C(=O)[O-])c2)C(=O)N1C ZINC000012379019 181752904 /nfs/dbraw/zinc/75/29/04/181752904.db2.gz BLYIEBDUBABEFW-ZEIZSXSISA-N -1 2 321.358 1.273 50 30 DDEALM C/N=C1\S[C@H](CC(=O)Nc2cccc(C(=O)[O-])c2)C(=O)N1C ZINC000012379019 181752906 /nfs/dbraw/zinc/75/29/06/181752906.db2.gz BLYIEBDUBABEFW-ZEIZSXSISA-N -1 2 321.358 1.273 50 30 DDEALM CCCCNC(O)=NS(=O)(=O)c1cccc(C(=O)[O-])c1 ZINC000040116164 183037409 /nfs/dbraw/zinc/03/74/09/183037409.db2.gz URMRWLNCMNEWCD-UHFFFAOYSA-N -1 2 300.336 1.377 50 30 DDEALM C/N=C1/SC(CC(=O)Nc2cccc(C(=O)[O-])c2)C(=O)N1C ZINC000001796149 406677923 /nfs/dbraw/zinc/67/79/23/406677923.db2.gz BLYIEBDUBABEFW-KDGRRTAISA-N -1 2 321.358 1.273 50 30 DDEALM C/N=C1/S[C@H](CC(=O)Nc2cccc(C(=O)[O-])c2)C(=O)N1C ZINC000001796149 406677926 /nfs/dbraw/zinc/67/79/26/406677926.db2.gz BLYIEBDUBABEFW-KDGRRTAISA-N -1 2 321.358 1.273 50 30 DDEALM Cc1cc(O)c(C(=O)C=Cc2ccc(C(=O)[O-])cc2)c(=O)o1 ZINC000033631243 406963162 /nfs/dbraw/zinc/96/31/62/406963162.db2.gz GHTYXFQIWORRGH-HJHHMULASA-N -1 2 300.266 1.613 50 30 DDEALM C/N=C1/SC(CC(=O)Nc2cccc(C(=O)[O-])c2)C(=O)N1C ZINC000001796153 406678158 /nfs/dbraw/zinc/67/81/58/406678158.db2.gz BLYIEBDUBABEFW-SJHSGFPMSA-N -1 2 321.358 1.273 50 30 DDEALM C/N=C1/S[C@@H](CC(=O)Nc2cccc(C(=O)[O-])c2)C(=O)N1C ZINC000001796153 406678164 /nfs/dbraw/zinc/67/81/64/406678164.db2.gz BLYIEBDUBABEFW-SJHSGFPMSA-N -1 2 321.358 1.273 50 30 DDEALM Cc1cc(O)c(C(=O)C=Cc2ccc(C(=O)[O-])cc2)c(=O)o1 ZINC000033631244 406962969 /nfs/dbraw/zinc/96/29/69/406962969.db2.gz GHTYXFQIWORRGH-ZBKLQPJUSA-N -1 2 300.266 1.613 50 30 DDEALM O=C([O-])[C@@H](Cc1[nH]cc[nH+]1)/N=C/c1cccc([N+](=O)[O-])c1[O-] ZINC000003122945 406710166 /nfs/dbraw/zinc/71/01/66/406710166.db2.gz ZUZIZJCOJDUNRB-UHDDOIDHSA-N -1 2 304.262 1.138 50 30 DDEALM C/N=C1/SC(CC(=O)Nc2ccc(C(=O)[O-])cc2)C(=O)N1C ZINC000004492390 181114614 /nfs/dbraw/zinc/11/46/14/181114614.db2.gz ZLKFZHYLGOZPNM-SJHSGFPMSA-N -1 2 321.358 1.273 50 30 DDEALM C/N=C1/S[C@@H](CC(=O)Nc2ccc(C(=O)[O-])cc2)C(=O)N1C ZINC000004492390 181114616 /nfs/dbraw/zinc/11/46/16/181114616.db2.gz ZLKFZHYLGOZPNM-SJHSGFPMSA-N -1 2 321.358 1.273 50 30 DDEALM COc1ccc2[nH]c(=N/N=C3/C(=O)[N-]C(=O)NC3=O)sc2c1 ZINC000006093163 415134422 /nfs/dbraw/zinc/13/44/22/415134422.db2.gz QMXUMVADIVIZSS-UHFFFAOYSA-N -1 2 319.302 1.279 50 30 DDEALM COc1ccc2[nH]c(=N/N=C3\C(=O)[N-]C(=O)NC3=O)sc2c1 ZINC000006093163 415134427 /nfs/dbraw/zinc/13/44/27/415134427.db2.gz QMXUMVADIVIZSS-UHFFFAOYSA-N -1 2 319.302 1.279 50 30 DDEALM O=C([O-])[C@H](Cc1[nH]cc[nH+]1)/N=C/c1cccc([N+](=O)[O-])c1[O-] ZINC000003122943 406710536 /nfs/dbraw/zinc/71/05/36/406710536.db2.gz ZUZIZJCOJDUNRB-UVSFYCKTSA-N -1 2 304.262 1.138 50 30 DDEALM O=C([O-])[C@@H](Cc1[nH]cc[nH+]1)/N=C\c1cccc([N+](=O)[O-])c1[O-] ZINC000104212093 407349734 /nfs/dbraw/zinc/34/97/34/407349734.db2.gz ZUZIZJCOJDUNRB-UIKYOSCFSA-N -1 2 304.262 1.138 50 30 DDEALM C/N=C1\SC(CC(=O)Nc2ccc(C(=O)[O-])cc2)C(=O)N1C ZINC000012631880 406849177 /nfs/dbraw/zinc/84/91/77/406849177.db2.gz ZLKFZHYLGOZPNM-ZEIZSXSISA-N -1 2 321.358 1.273 50 30 DDEALM C/N=C1\S[C@H](CC(=O)Nc2ccc(C(=O)[O-])cc2)C(=O)N1C ZINC000012631880 406849180 /nfs/dbraw/zinc/84/91/80/406849180.db2.gz ZLKFZHYLGOZPNM-ZEIZSXSISA-N -1 2 321.358 1.273 50 30 DDEALM Cc1sc(NC(=O)c2nccnc2C(=O)[O-])c(C#N)c1C ZINC000032100498 182635066 /nfs/dbraw/zinc/63/50/66/182635066.db2.gz SAHZZEDCQSLQEK-UHFFFAOYSA-N -1 2 302.315 1.977 50 30 DDEALM C/N=C1\SC(CC(=O)Nc2ccc(C(=O)[O-])cc2)C(=O)N1C ZINC000012631877 406849141 /nfs/dbraw/zinc/84/91/41/406849141.db2.gz ZLKFZHYLGOZPNM-PQJBRBTKSA-N -1 2 321.358 1.273 50 30 DDEALM C/N=C1\S[C@@H](CC(=O)Nc2ccc(C(=O)[O-])cc2)C(=O)N1C ZINC000012631877 406849146 /nfs/dbraw/zinc/84/91/46/406849146.db2.gz ZLKFZHYLGOZPNM-PQJBRBTKSA-N -1 2 321.358 1.273 50 30 DDEALM CC(C)(C)OC(=O)N=C(NCC(=O)[O-])NC(=O)OC(C)(C)C ZINC000025722668 406900168 /nfs/dbraw/zinc/90/01/68/406900168.db2.gz ZJYJFQDYIMDGDG-UHFFFAOYSA-N -1 2 317.342 1.476 50 30 DDEALM O=C([O-])Cn1cc(/C=C/C(=O)c2ccc(O)c(Cl)c2)nn1 ZINC000119270269 696678618 /nfs/dbraw/zinc/67/86/18/696678618.db2.gz QTPMFTOYIYUQFJ-DUXPYHPUSA-N -1 2 307.693 1.618 50 30 DDEALM O=C1NC(=O)C(=Nc2nc(-c3ccccc3)cs2)C(=O)N1 ZINC000001506065 406672134 /nfs/dbraw/zinc/67/21/34/406672134.db2.gz ATLVINXBXHQYGN-UHFFFAOYSA-N -1 2 300.299 1.249 50 30 DDEALM O=C1[N-]C(=O)/C(=N/c2nc(-c3ccccc3)cs2)C(=O)N1 ZINC000001506065 406672139 /nfs/dbraw/zinc/67/21/39/406672139.db2.gz ATLVINXBXHQYGN-UHFFFAOYSA-N -1 2 300.299 1.249 50 30 DDEALM O=C1[N-]C(=O)/C(=N\c2nc(-c3ccccc3)cs2)C(=O)N1 ZINC000001506065 406672146 /nfs/dbraw/zinc/67/21/46/406672146.db2.gz ATLVINXBXHQYGN-UHFFFAOYSA-N -1 2 300.299 1.249 50 30 DDEALM Cc1cc(O)c(C(=O)C=Cc2ccc(C(=O)[O-])cc2)c(=O)o1 ZINC000028605408 406918242 /nfs/dbraw/zinc/91/82/42/406918242.db2.gz GHTYXFQIWORRGH-BTKRWWFXSA-N -1 2 300.266 1.613 50 30 DDEALM C/N=C1/SC(CC(=O)Nc2ccc(C(=O)[O-])cc2)C(=O)N1C ZINC000004492392 181114495 /nfs/dbraw/zinc/11/44/95/181114495.db2.gz ZLKFZHYLGOZPNM-KDGRRTAISA-N -1 2 321.358 1.273 50 30 DDEALM C/N=C1/S[C@H](CC(=O)Nc2ccc(C(=O)[O-])cc2)C(=O)N1C ZINC000004492392 181114497 /nfs/dbraw/zinc/11/44/97/181114497.db2.gz ZLKFZHYLGOZPNM-KDGRRTAISA-N -1 2 321.358 1.273 50 30 DDEALM C/N=C1\SC(CC(=O)Nc2cccc(C(=O)[O-])c2)C(=O)N1C ZINC000012379018 406844526 /nfs/dbraw/zinc/84/45/26/406844526.db2.gz BLYIEBDUBABEFW-PQJBRBTKSA-N -1 2 321.358 1.273 50 30 DDEALM C/N=C1\S[C@@H](CC(=O)Nc2cccc(C(=O)[O-])c2)C(=O)N1C ZINC000012379018 406844530 /nfs/dbraw/zinc/84/45/30/406844530.db2.gz BLYIEBDUBABEFW-PQJBRBTKSA-N -1 2 321.358 1.273 50 30 DDEALM Cc1cc(O)c(C(=O)C=Cc2ccc(C(=O)[O-])cc2)c(=O)o1 ZINC000028605409 406918554 /nfs/dbraw/zinc/91/85/54/406918554.db2.gz GHTYXFQIWORRGH-GBXSZLQWSA-N -1 2 300.266 1.613 50 30 DDEALM O=C([O-])[C@H](Cc1[nH]cc[nH+]1)/N=C\c1cccc([N+](=O)[O-])c1[O-] ZINC000104212088 407349459 /nfs/dbraw/zinc/34/94/59/407349459.db2.gz ZUZIZJCOJDUNRB-JUAVFEPTSA-N -1 2 304.262 1.138 50 30 DDEALM O=C([O-])Cn1cc(/C=C\C(=O)c2ccc(O)c(Cl)c2)nn1 ZINC000606442623 422459207 /nfs/dbraw/zinc/45/92/07/422459207.db2.gz QTPMFTOYIYUQFJ-RQOWECAXSA-N -1 2 307.693 1.618 50 30 DDEALM O=C([O-])c1cc(NN=C2C(=O)NC(=O)NC2=O)ccc1Cl ZINC000016385323 406882557 /nfs/dbraw/zinc/88/25/57/406882557.db2.gz AHLIZQBLIXYXJW-UHFFFAOYSA-N -1 2 310.653 1.012 50 30 DDEALM