smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc(-c2noc([C@H](Cc3ccccc3)NC(=O)[C@@H](N)Cc3c[nH]c4ccccc34)n2)cc1Cl ZINC001211993404 1071156554 /nfs/dbraw/zinc/15/65/54/1071156554.db2.gz IZBHDRVXXWCEAZ-ZCYQVOJMSA-N 0 1 500.002 5.150 20 0 KKADMN O=C(Nc1cccc(OCc2cscn2)c1)c1cc(Cl)ccc1NS(=O)(=O)c1ccccc1 ZINC000589479758 1071183944 /nfs/dbraw/zinc/18/39/44/1071183944.db2.gz VZTRHUWJYSJDSV-UHFFFAOYSA-N 0 1 500.001 5.429 20 0 KKADMN COc1ccc(Cl)cc1-c1n[nH]c(SCC(=O)N2N=C(c3cccs3)C[C@@H]2c2ccco2)n1 ZINC000104611251 1071267082 /nfs/dbraw/zinc/26/70/82/1071267082.db2.gz GAQVDMIZOFZMGS-MRXNPFEDSA-N 0 1 500.005 5.258 20 0 KKADMN Cc1cc(Cl)ccc1-c1nnc([C@H](Cc2ccccc2)NC(=O)[C@@H](N)Cc2c[nH]c3ccccc23)o1 ZINC001217747282 1072914721 /nfs/dbraw/zinc/91/47/21/1072914721.db2.gz CITLHAGXMPHTAQ-ZCYQVOJMSA-N 0 1 500.002 5.150 20 0 KKADMN Cc1cc(-c2noc([C@H](Cc3ccccc3)NC(=O)[C@@H](N)Cc3c[nH]c4ccccc34)n2)ccc1Cl ZINC001211993875 1071156579 /nfs/dbraw/zinc/15/65/79/1071156579.db2.gz QLHYDYNXRVZCNO-ZCYQVOJMSA-N 0 1 500.002 5.150 20 0 KKADMN Cc1c(Cl)cccc1-c1noc([C@H](Cc2ccccc2)NC(=O)[C@@H](N)Cc2c[nH]c3ccccc23)n1 ZINC001211993594 1071156610 /nfs/dbraw/zinc/15/66/10/1071156610.db2.gz MZMUFSGQNGONGO-ZCYQVOJMSA-N 0 1 500.002 5.150 20 0 KKADMN O=C(c1ccc2c(c1)CCCC2)C(C(=S)NC1CCN(Cc2ccccc2)CC1)[n+]1cccc([O-])c1 ZINC000920397293 1071204220 /nfs/dbraw/zinc/20/42/20/1071204220.db2.gz SKVCXTLYODXMML-UHFFFAOYSA-O 0 1 500.688 5.024 20 0 KKADMN Cc1nn(C)c(C)c1-c1cc(C(=O)N(C)Cc2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)n[nH]1 ZINC000612147366 1069861216 /nfs/dbraw/zinc/86/12/16/1069861216.db2.gz XTUCAVWNRFNJMK-UHFFFAOYSA-N 0 1 500.006 5.205 20 0 KKADMN COc1ccc(Cl)cc1-c1n[nH]c(SCC(=O)N2N=C(c3cccs3)C[C@H]2c2ccco2)n1 ZINC000104611247 1071266979 /nfs/dbraw/zinc/26/69/79/1071266979.db2.gz GAQVDMIZOFZMGS-INIZCTEOSA-N 0 1 500.005 5.258 20 0 KKADMN COc1ccc(Cl)cc1NS(=O)(=O)c1cccc(C(=O)Nc2ccc(-c3nccs3)cc2)c1 ZINC000026488879 1071208151 /nfs/dbraw/zinc/20/81/51/1071208151.db2.gz DDFXMHKXIPBKFY-UHFFFAOYSA-N 0 1 500.001 5.525 20 0 KKADMN Clc1ccc(CN2CC[C@H](Oc3ccc(-c4cnc5ccc(NCc6ccco6)nn54)cc3)C2)cc1 ZINC001230097492 1072916586 /nfs/dbraw/zinc/91/65/86/1072916586.db2.gz DDPDZBDIBSWYDO-VWLOTQADSA-N 0 1 500.002 5.908 20 0 KKADMN Clc1ccccc1CN1CC[C@@H](Oc2ccc(-c3cnc4ccc(NCc5ccco5)nn43)cc2)C1 ZINC001230097283 1072916755 /nfs/dbraw/zinc/91/67/55/1072916755.db2.gz ADNPULAVGROIAX-XMMPIXPASA-N 0 1 500.002 5.908 20 0 KKADMN CCOc1cc(NC(=O)c2ccccc2)c(OCC)cc1NC(=O)CSc1n[nH]c(CCC2CCCC2)n1 ZINC000514393227 1071113483 /nfs/dbraw/zinc/11/34/83/1071113483.db2.gz SSDAVVWMGGZSBF-UHFFFAOYSA-N 0 1 537.686 5.708 20 0 KKADMN CCOc1cc(NC(=O)c2ccccc2)c(OCC)cc1NC(=O)CSc1nc(CCC2CCCC2)n[nH]1 ZINC000514393227 1071113491 /nfs/dbraw/zinc/11/34/91/1071113491.db2.gz SSDAVVWMGGZSBF-UHFFFAOYSA-N 0 1 537.686 5.708 20 0 KKADMN COc1ccc(Cl)cc1-c1n[nH]c(SCC(=O)N2N=C(c3ccco3)C[C@H]2c2cccs2)n1 ZINC000069323282 1071239255 /nfs/dbraw/zinc/23/92/55/1071239255.db2.gz ZVQLVFJDGYEXAW-INIZCTEOSA-N 0 1 500.005 5.258 20 0 KKADMN CN[C@@H](Cc1ccc(OCc2ccccc2)cc1)c1nnc(-c2ccc(Cn3cc(Cl)cn3)cc2)o1 ZINC001217712779 1072914618 /nfs/dbraw/zinc/91/46/18/1072914618.db2.gz GDYXNSNLPJMWQZ-SANMLTNESA-N 0 1 500.002 5.717 20 0 KKADMN COc1ccc(NC(=O)c2cnc(-c3ccccc3)s2)cc1S(=O)(=O)Nc1ccc(Cl)cc1 ZINC000642542636 1072832350 /nfs/dbraw/zinc/83/23/50/1072832350.db2.gz MLFDMZFVHOBDHM-UHFFFAOYSA-N 0 1 500.001 5.525 20 0 KKADMN O=C(Nc1cccc(OCc2cscn2)c1)c1ccccc1NS(=O)(=O)c1ccc(Cl)cc1 ZINC000505006691 1071085983 /nfs/dbraw/zinc/08/59/83/1071085983.db2.gz VUGFGPMGPLUQES-UHFFFAOYSA-N 0 1 500.001 5.429 20 0 KKADMN COc1ccc(NC(=O)/C=C\c2nc3ccccc3s2)cc1S(=O)(=O)Nc1ccc(Cl)cc1 ZINC000913485086 1071180388 /nfs/dbraw/zinc/18/03/88/1071180388.db2.gz HNWMCEZKTABFMZ-SEYXRHQNSA-N 0 1 500.001 5.411 20 0 KKADMN Cc1cc(Cl)cc(-c2noc([C@H](Cc3ccccc3)NC(=O)[C@@H](N)Cc3c[nH]c4ccccc34)n2)c1 ZINC001211993933 1071156596 /nfs/dbraw/zinc/15/65/96/1071156596.db2.gz UFMKTCYWEWDUFU-ZCYQVOJMSA-N 0 1 500.002 5.150 20 0 KKADMN COc1ccc(Cl)cc1-c1n[nH]c(SCC(=O)N2N=C(c3ccco3)C[C@@H]2c2cccs2)n1 ZINC000069323286 1071239395 /nfs/dbraw/zinc/23/93/95/1071239395.db2.gz ZVQLVFJDGYEXAW-MRXNPFEDSA-N 0 1 500.005 5.258 20 0 KKADMN Cc1cc(Cl)ccc1-c1noc([C@H](Cc2ccccc2)NC(=O)[C@@H](N)Cc2c[nH]c3ccccc23)n1 ZINC001211993158 1071156509 /nfs/dbraw/zinc/15/65/09/1071156509.db2.gz CFIIFYQPXKVTAL-ZCYQVOJMSA-N 0 1 500.002 5.150 20 0 KKADMN Cc1ccc(NC(=O)CSc2nnc(NC(=O)c3cc(-c4ccc(Cl)cc4)on3)s2)c(C)c1 ZINC000484329591 1071166516 /nfs/dbraw/zinc/16/65/16/1071166516.db2.gz IYLCHMWISCUHHM-UHFFFAOYSA-N 0 1 500.005 5.446 20 0 KKADMN COc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(-c4nccs4)cc3)ccc2Cl)cc1 ZINC000025448056 1071306319 /nfs/dbraw/zinc/30/63/19/1071306319.db2.gz QRCCMHWOSDNZIA-UHFFFAOYSA-N 0 1 500.001 5.525 20 0 KKADMN Clc1ccccc1CN1CC[C@H](Oc2ccc(-c3cnc4ccc(NCc5ccco5)nn43)cc2)C1 ZINC001230097267 1072916725 /nfs/dbraw/zinc/91/67/25/1072916725.db2.gz ADNPULAVGROIAX-DEOSSOPVSA-N 0 1 500.002 5.908 20 0 KKADMN COc1ccc(Cl)cc1-c1n[nH]c(SCC(=O)Nc2ccc(NC(=O)c3cccs3)cc2)n1 ZINC000504296311 1071085474 /nfs/dbraw/zinc/08/54/74/1071085474.db2.gz CGUBJSGSJPDMQD-UHFFFAOYSA-N 0 1 500.005 5.178 20 0 KKADMN Cc1ccc(-c2noc([C@H](Cc3ccccc3)NC(=O)[C@@H](N)Cc3c[nH]c4ccccc34)n2)c(Cl)c1 ZINC001211993204 1071156444 /nfs/dbraw/zinc/15/64/44/1071156444.db2.gz DELIYXMATMCURA-ZCYQVOJMSA-N 0 1 500.002 5.150 20 0 KKADMN COc1ccc(Cl)cc1NS(=O)(=O)c1cccc(C(=O)Nc2cccc(-c3nccs3)c2)c1 ZINC000489659910 1071177158 /nfs/dbraw/zinc/17/71/58/1071177158.db2.gz QMFRCGIGQZRQCA-UHFFFAOYSA-N 0 1 500.001 5.525 20 0 KKADMN COc1ccc(NC(=O)/C=C/c2nc3ccccc3s2)cc1S(=O)(=O)Nc1ccc(Cl)cc1 ZINC000913485085 1071180347 /nfs/dbraw/zinc/18/03/47/1071180347.db2.gz HNWMCEZKTABFMZ-OUKQBFOZSA-N 0 1 500.001 5.411 20 0 KKADMN Cc1ccc([O-])c[n+]1C(C(=O)c1cc2ccccc2o1)C(=S)NC1CCN(Cc2ccccc2)CC1 ZINC000920487794 1071204986 /nfs/dbraw/zinc/20/49/86/1071204986.db2.gz ZCNAXRAPYWKZRU-UHFFFAOYSA-O 0 1 500.644 5.200 20 0 KKADMN Cc1ccc(NC(=O)CSc2nnc(NC(=O)c3cc(-c4cccc(Cl)c4)no3)s2)c(C)c1 ZINC000482265118 1072919380 /nfs/dbraw/zinc/91/93/80/1072919380.db2.gz DWRXCFDIMWCKMP-UHFFFAOYSA-N 0 1 500.005 5.446 20 0 KKADMN Cc1ccc(NC(=O)CSc2nnc(NC(=O)c3cc(-c4cccc(Cl)c4)on3)s2)c(C)c1 ZINC000507270367 1071122879 /nfs/dbraw/zinc/12/28/79/1071122879.db2.gz PLRUBNINTLGEDI-UHFFFAOYSA-N 0 1 500.005 5.446 20 0 KKADMN O=C(Nc1cccc(OCc2cscn2)c1)c1ccc(Cl)cc1NS(=O)(=O)c1ccccc1 ZINC000524328074 1071145949 /nfs/dbraw/zinc/14/59/49/1071145949.db2.gz RJHAUAOZUREHPJ-UHFFFAOYSA-N 0 1 500.001 5.429 20 0 KKADMN COc1ccc(Cl)cc1NS(=O)(=O)c1cccc(C(=O)Nc2scnc2-c2ccccc2)c1 ZINC000524125848 1071145223 /nfs/dbraw/zinc/14/52/23/1071145223.db2.gz LVGWGJYAKQHSSW-UHFFFAOYSA-N 0 1 500.001 5.525 20 0 KKADMN Cc1cccc(-c2noc([C@H](Cc3ccccc3)NC(=O)[C@@H](N)Cc3c[nH]c4ccccc34)n2)c1Cl ZINC001211993099 1071156460 /nfs/dbraw/zinc/15/64/60/1071156460.db2.gz AQJMGWGINSXJOL-UPVQGACJSA-N 0 1 500.002 5.150 20 0 KKADMN Cc1ccc(Cl)cc1-c1noc([C@H](Cc2ccccc2)NC(=O)[C@@H](N)Cc2c[nH]c3ccccc23)n1 ZINC001211993248 1071156498 /nfs/dbraw/zinc/15/64/98/1071156498.db2.gz DZTOWJCWUZXPAH-ZCYQVOJMSA-N 0 1 500.002 5.150 20 0 KKADMN Cc1ccc(NC(=O)CSc2nnc(NC(=O)c3cc(-c4ccccc4Cl)on3)s2)c(C)c1 ZINC000482296604 1071185132 /nfs/dbraw/zinc/18/51/32/1071185132.db2.gz SKOSYCPSAZFQBP-UHFFFAOYSA-N 0 1 500.005 5.446 20 0 KKADMN Clc1ccc(CN2CC[C@@H](Oc3ccc(-c4cnc5ccc(NCc6ccco6)nn54)cc3)C2)cc1 ZINC001230097491 1072916656 /nfs/dbraw/zinc/91/66/56/1072916656.db2.gz DDPDZBDIBSWYDO-RUZDIDTESA-N 0 1 500.002 5.908 20 0 KKADMN