smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Nc1ccc(C[C@H]2SC(=O)NC2=O)cc1 ZINC000001395203 350393826 /nfs/dbraw/zinc/39/38/26/350393826.db2.gz QEVZXOBJHGOAML-MRVPVSSYSA-N 0 2 222.269 1.163 40 10 BDCBLN O=c1c(Cl)coc2c(O)c(O)ccc12 ZINC000040165596 343398030 /nfs/dbraw/zinc/39/80/30/343398030.db2.gz NCJZWIKYNIUMGU-UHFFFAOYSA-N 0 2 212.588 1.858 40 10 BDCBLN COc1ccc([NH+]2CCC(C(=O)[O-])CC2)cc1 ZINC000059726345 536668631 /nfs/dbraw/zinc/66/86/31/536668631.db2.gz KORJAGBJOHCZCU-UHFFFAOYSA-N 0 2 235.283 1.996 40 10 BDCBLN COc1ccc([N@@H+]2CCC[C@@H](C(=O)[O-])C2)cc1 ZINC000059726341 536674581 /nfs/dbraw/zinc/67/45/81/536674581.db2.gz QWIPFJSFUOANAO-SNVBAGLBSA-N 0 2 235.283 1.996 40 10 BDCBLN COc1ccc([N@H+]2CCC[C@@H](C(=O)[O-])C2)cc1 ZINC000059726341 536674583 /nfs/dbraw/zinc/67/45/83/536674583.db2.gz QWIPFJSFUOANAO-SNVBAGLBSA-N 0 2 235.283 1.996 40 10 BDCBLN CC(C)c1cc(C=S(C)(C)=O)ncn1 ZINC000218795441 167570311 /nfs/dbraw/zinc/57/03/11/167570311.db2.gz ILWFIFHDBSRZJA-UHFFFAOYSA-N 0 2 212.318 1.294 40 10 BDCBLN CC=Cc1cc(O)c(C(=O)C(=O)CC)c(=O)o1 ZINC000031167110 388382553 /nfs/dbraw/zinc/38/25/53/388382553.db2.gz CEVGSSZDDUFFQW-HWKANZROSA-N 0 2 236.223 1.540 40 10 biogenic,in-vitro BDCBLN CCCCOC(=O)c1[nH]cnc1N=NN(C)C ZINC000018031983 384494858 /nfs/dbraw/zinc/49/48/58/384494858.db2.gz ZPCAGCXFSKUPRF-BUHFOSPRSA-N 0 2 239.279 1.927 40 10 BDCBLN CCCCOC(=O)c1[nH]cnc1N=NN(C)C ZINC000104088617 384796230 /nfs/dbraw/zinc/79/62/30/384796230.db2.gz ZPCAGCXFSKUPRF-YPKPFQOOSA-N 0 2 239.279 1.927 40 10 BDCBLN CCOc1ccc([N@H+](C)CCC(=O)[O-])cc1 ZINC000020133770 342971128 /nfs/dbraw/zinc/97/11/28/342971128.db2.gz KINCBPPBINRRKU-UHFFFAOYSA-N 0 2 223.272 1.996 40 10 BDCBLN CCOc1ccc([N@@H+](C)CCC(=O)[O-])cc1 ZINC000020133770 342971129 /nfs/dbraw/zinc/97/11/29/342971129.db2.gz KINCBPPBINRRKU-UHFFFAOYSA-N 0 2 223.272 1.996 40 10 BDCBLN Nc1ccc(C[C@@H]2SC(=O)NC2=O)cc1 ZINC000001395202 350393418 /nfs/dbraw/zinc/39/34/18/350393418.db2.gz QEVZXOBJHGOAML-QMMMGPOBSA-N 0 2 222.269 1.163 40 10 BDCBLN CCOC(=O)c1[nH]cnc1N=NN(C)C ZINC000101392233 170307860 /nfs/dbraw/zinc/30/78/60/170307860.db2.gz MXJFBGXKWACYNQ-QXMHVHEDSA-N 0 2 211.225 1.147 40 10 BDCBLN CCCC(=O)C(=O)c1ccc(O)cc1O ZINC000001563290 188274550 /nfs/dbraw/zinc/27/45/50/188274550.db2.gz GKWJOIQVWKQGSV-UHFFFAOYSA-N 0 2 208.213 1.650 40 10 BDCBLN O=Cc1coc2c(O)c(O)ccc2c1=O ZINC000039096511 182875439 /nfs/dbraw/zinc/87/54/39/182875439.db2.gz ABXVVASSWHYJLR-UHFFFAOYSA-N 0 2 206.153 1.017 40 10 BDCBLN [NH3+][C@H](C(=O)[O-])c1cc(Cl)cc(Cl)c1O ZINC000072196478 384454546 /nfs/dbraw/zinc/45/45/46/384454546.db2.gz QVNXIXORXUHJGB-LURJTMIESA-N 0 2 236.054 1.783 40 10 BDCBLN COc1ccc([N@H+](C)CCCC(=O)[O-])cc1 ZINC000049970450 175136102 /nfs/dbraw/zinc/13/61/02/175136102.db2.gz JQTMLDHBKZWWSH-UHFFFAOYSA-N 0 2 223.272 1.996 40 10 BDCBLN COc1ccc([N@@H+](C)CCCC(=O)[O-])cc1 ZINC000049970450 175136103 /nfs/dbraw/zinc/13/61/03/175136103.db2.gz JQTMLDHBKZWWSH-UHFFFAOYSA-N 0 2 223.272 1.996 40 10 BDCBLN CCOC(=O)c1[nH]c(C)nc1N=NN(C)C ZINC000016998907 170306793 /nfs/dbraw/zinc/30/67/93/170306793.db2.gz NUEUPPUYXCLQHE-OUKQBFOZSA-N 0 2 225.252 1.455 40 10 BDCBLN CCOC(=O)c1[nH]c(C)nc1N=NN(C)C ZINC000102995865 170306602 /nfs/dbraw/zinc/30/66/02/170306602.db2.gz NUEUPPUYXCLQHE-SEYXRHQNSA-N 0 2 225.252 1.455 40 10 BDCBLN COc1ccc([N@@H+]2CCC[C@H](C(=O)[O-])C2)cc1 ZINC000059726340 536673540 /nfs/dbraw/zinc/67/35/40/536673540.db2.gz QWIPFJSFUOANAO-JTQLQIEISA-N 0 2 235.283 1.996 40 10 BDCBLN COc1ccc([N@H+]2CCC[C@H](C(=O)[O-])C2)cc1 ZINC000059726340 536673544 /nfs/dbraw/zinc/67/35/44/536673544.db2.gz QWIPFJSFUOANAO-JTQLQIEISA-N 0 2 235.283 1.996 40 10 BDCBLN Nc1nc(=O)c(N=Nc2ccccc2)c(N)[nH]1 ZINC000016051230 342905281 /nfs/dbraw/zinc/90/52/81/342905281.db2.gz MUDXKPHUGKQTPE-FOCLMDBBSA-N 0 2 230.231 1.350 40 10 BDCBLN CC(C)COC(=O)c1cc(O)[nH]c(=O)c1 ZINC000008616188 384205796 /nfs/dbraw/zinc/20/57/96/384205796.db2.gz UETCJGQDUUADPV-UHFFFAOYSA-N 0 2 211.217 1.306 40 10 BDCBLN CCCCN(C)N=Nc1nc[nH]c1C(=O)OC ZINC000104062483 384796783 /nfs/dbraw/zinc/79/67/83/384796783.db2.gz PUJZLQLEKPFMBH-YPKPFQOOSA-N 0 2 239.279 1.927 40 10 BDCBLN COc1ccccc1N[C@H]1SC(=O)NC1=O ZINC000004063996 175339635 /nfs/dbraw/zinc/33/96/35/175339635.db2.gz VDYJGLKBDHNTPC-VIFPVBQESA-N 0 2 238.268 1.416 40 10 BDCBLN CCCCN(C)N=Nc1nc[nH]c1C(=O)OC ZINC000018056480 342930940 /nfs/dbraw/zinc/93/09/40/342930940.db2.gz PUJZLQLEKPFMBH-BUHFOSPRSA-N 0 2 239.279 1.927 40 10 BDCBLN [NH3+][C@@H](C(=O)[O-])c1cc(Cl)cc(Cl)c1O ZINC000199809691 388655055 /nfs/dbraw/zinc/65/50/55/388655055.db2.gz QVNXIXORXUHJGB-ZCFIWIBFSA-N 0 2 236.054 1.783 40 10 BDCBLN O=c1cc(O)n(-c2ccccc2Cl)[nH]1 ZINC000072206752 385059348 /nfs/dbraw/zinc/05/93/48/385059348.db2.gz OVRAFRIMQVPBTM-UHFFFAOYSA-N 0 2 210.620 1.108 40 10 BDCBLN COc1ccccc1N[C@@H]1SC(=O)NC1=O ZINC000004063997 175339076 /nfs/dbraw/zinc/33/90/76/175339076.db2.gz VDYJGLKBDHNTPC-SECBINFHSA-N 0 2 238.268 1.416 40 10 BDCBLN