smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@H](NC(=O)[C@@H](CCC(=O)[O-])NC(=O)OCc2ccccc2)C(=O)NCC(=O)[O-])cc1 ZINC000004015549 552426789 /nfs/dbraw/zinc/42/67/89/552426789.db2.gz NHFDRLCFEQNGPU-FCHUYYIVSA-N -2 1 648.695 0.423 50 0 KCAAML Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@@H](NC(=O)[C@@H](CCC(=O)[O-])NC(=O)OCc2ccccc2)C(=O)NCC(=O)[O-])cc1 ZINC000004015550 552426781 /nfs/dbraw/zinc/42/67/81/552426781.db2.gz NHFDRLCFEQNGPU-FGZHOGPDSA-N -2 1 648.695 0.423 50 0 KCAAML CC(C)C[C@H](NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](CC(C)C)NC(=O)[C@H](N)Cc1ccccc1)C(=O)[O-] ZINC000005273629 552496021 /nfs/dbraw/zinc/49/60/21/552496021.db2.gz JNBCIUTTWUUDDX-DFWAIWNTSA-N -3 1 649.742 0.402 50 0 KCAAML CC(C)C[C@@H](NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](CC(C)C)C(=O)[O-] ZINC000005273630 552496301 /nfs/dbraw/zinc/49/63/01/552496301.db2.gz JNBCIUTTWUUDDX-BAHGYDIPSA-N -3 1 649.742 0.402 50 0 KCAAML CC(C)C[C@H](NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)[O-] ZINC000028010814 553837419 /nfs/dbraw/zinc/83/74/19/553837419.db2.gz JNBCIUTTWUUDDX-LSBAASHUSA-N -3 1 649.742 0.402 50 0 KCAAML CC(C)C[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@H](C(=O)[O-])C(C)C ZINC000028236835 553841482 /nfs/dbraw/zinc/84/14/82/553841482.db2.gz QIFCKXCILLESCU-XHVFSLISSA-N -3 1 635.715 0.012 50 0 KCAAML Cc1[nH+]c(C)c(C(=O)[N-]N2C(=O)c3ccc(C(=O)[O-])cc3C2=O)cc1C(=O)[N-]N1C(=O)c2ccc(C(=O)[O-])cc2C1=O ZINC000033353800 553927169 /nfs/dbraw/zinc/92/71/69/553927169.db2.gz QNZHJGCVIXYEOX-UHFFFAOYSA-N -3 1 571.458 0.977 50 0 KCAAML O=C([O-])c1cccc(NC(=O)Cc2sc(N[C@@H](c3ccc(O)cc3)c3c([O-])[nH]c(=O)[nH]c3=O)nc2[O-])c1 ZINC000101290693 554707998 /nfs/dbraw/zinc/70/79/98/554707998.db2.gz REBVPQQONDEBJE-YOEHRIQHSA-N -3 1 525.499 0.878 50 0 KCAAML O=C([O-])c1cccc(NC(=O)Cc2sc(N[C@H](c3ccc(O)cc3)c3c([O-])[nH]c(=O)[nH]c3=O)nc2[O-])c1 ZINC000101290704 554708055 /nfs/dbraw/zinc/70/80/55/554708055.db2.gz REBVPQQONDEBJE-WMLDXEAASA-N -3 1 525.499 0.878 50 0 KCAAML COc1cc([C@H](Nc2nc([O-])c(CC(=O)Nc3ccc(C(=O)[O-])cc3)s2)c2c([O-])[nH]c(=O)[nH]c2=O)ccc1O ZINC000101291108 554708335 /nfs/dbraw/zinc/70/83/35/554708335.db2.gz CWAHMAWZJYIHRF-YJBOKZPZSA-N -3 1 555.525 0.887 50 0 KCAAML COc1cc([C@H](Nc2nc([O-])c(CC(=O)Nc3ccc(C(=O)[O-])cc3)s2)c2c([O-])[nH]c(=O)[nH]c2=O)ccc1O ZINC000101291116 554708280 /nfs/dbraw/zinc/70/82/80/554708280.db2.gz CWAHMAWZJYIHRF-QAPCUYQASA-N -3 1 555.525 0.887 50 0 KCAAML O=C([O-])c1ccc(NC(=O)Cc2sc(N[C@@H](c3ccc(O)cc3)c3c([O-])[nH]c(=O)[nH]c3=O)nc2[O-])cc1 ZINC000101291121 554708219 /nfs/dbraw/zinc/70/82/19/554708219.db2.gz HLUVQZATEXYURN-YOEHRIQHSA-N -3 1 525.499 0.878 50 0 KCAAML O=C([O-])c1ccc(NC(=O)Cc2sc(N[C@H](c3ccc(O)cc3)c3c([O-])[nH]c(=O)[nH]c3=O)nc2[O-])cc1 ZINC000101291123 554708213 /nfs/dbraw/zinc/70/82/13/554708213.db2.gz HLUVQZATEXYURN-WMLDXEAASA-N -3 1 525.499 0.878 50 0 KCAAML Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@H](NC(=O)[C@H](CCC(=O)[O-])NC(=O)OCc2ccccc2)C(=O)NCC(=O)[O-])cc1 ZINC000150650789 571525420 /nfs/dbraw/zinc/52/54/20/571525420.db2.gz NHFDRLCFEQNGPU-VXKWHMMOSA-N -2 1 648.695 0.423 50 0 KCAAML Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@@H](NC(=O)[C@H](CCC(=O)[O-])NC(=O)OCc2ccccc2)C(=O)NCC(=O)[O-])cc1 ZINC000150650792 571525388 /nfs/dbraw/zinc/52/53/88/571525388.db2.gz NHFDRLCFEQNGPU-YADHBBJMSA-N -2 1 648.695 0.423 50 0 KCAAML Cc1c2ccc([O-])cc2oc(=O)c1CCC(=O)NCC(=O)NCC(=O)NC[C@H]1CC[C@H](C(=O)[O-])CC1 ZINC000245326384 572232380 /nfs/dbraw/zinc/23/23/80/572232380.db2.gz JTJWJFLKEJYGSD-WKILWMFISA-N -2 1 501.536 0.979 50 0 KCAAML CC(C)C[C@@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](CC(C)C)C(=O)[O-] ZINC000255981320 572304538 /nfs/dbraw/zinc/30/45/38/572304538.db2.gz JNBCIUTTWUUDDX-NLPWIYRPSA-N -3 1 649.742 0.402 50 0 KCAAML CNc1ccccc1C(=O)O[C@@H]1C[C@H](n2cnc3c2nc(N)[nH]c3=O)O[C@@H]1CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@](=O)([O-])O ZINC000328579011 572146251 /nfs/dbraw/zinc/14/62/51/572146251.db2.gz HQAOQPLNLXQGMF-JHJVBQTASA-N -3 1 640.332 1.012 50 0 KCAAML CNc1ccccc1C(=O)O[C@@H]1C[C@H](n2cnc3c2nc(N)[nH]c3=O)O[C@@H]1CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@@](=O)([O-])O ZINC000328579011 572146246 /nfs/dbraw/zinc/14/62/46/572146246.db2.gz HQAOQPLNLXQGMF-JHJVBQTASA-N -3 1 640.332 1.012 50 0 KCAAML CC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)c2ccc(F)c([O-])c2)Cc2c3ccccc3[nH]c2SC[C@@H](C(=O)[O-])NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](C)NC1=O ZINC000952856392 1066248955 /nfs/dbraw/zinc/24/89/55/1066248955.db2.gz BMMREZZBNXUEKW-CZEWBKKNSA-N -2 1 728.800 0.930 50 0 KCAAML CC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)c2ncccc2[O-])Cc2c3ccccc3[nH]c2SC[C@@H](C(=O)[O-])NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](C)NC1=O ZINC000952856524 1066249463 /nfs/dbraw/zinc/24/94/63/1066249463.db2.gz JJCJQGRBZOXIJB-JWZWRZOCSA-N -2 1 711.798 0.186 50 0 KCAAML CC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)c2cncc([O-])c2)Cc2c3ccccc3[nH]c2SC[C@@H](C(=O)[O-])NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](C)NC1=O ZINC000952869592 1066266378 /nfs/dbraw/zinc/26/63/78/1066266378.db2.gz JVVZLLPEDXQZIZ-MMBBWTLASA-N -2 1 711.798 0.186 50 0 KCAAML CCCCCC(=O)OC[C@H](CO[P@](=O)([O-])O[C@H]1[C@H](O)[C@H](OP(=O)([O-])[O-])[C@@H](O)[C@@H](OP(=O)([O-])[O-])[C@H]1O)OC(=O)CCCCC ZINC001501016304 1066286482 /nfs/dbraw/zinc/28/64/82/1066286482.db2.gz ODSYJUYFRJNUGK-GWSLLXFZSA-N -5 1 690.462 0.156 50 0 KCAAML CCCCCC(=O)OC[C@H](CO[P@](=O)([O-])O[C@H]1[C@H](O)[C@H](OP(=O)([O-])[O-])[C@H](O)[C@@H](OP(=O)([O-])[O-])[C@@H]1O)OC(=O)CCCCC ZINC001501016305 1066286624 /nfs/dbraw/zinc/28/66/24/1066286624.db2.gz ODSYJUYFRJNUGK-QILLPVKHSA-N -5 1 690.462 0.156 50 0 KCAAML CCCCCC(=O)OC[C@H](CO[P@](=O)([O-])O[C@H]1[C@H](O)[C@H](OP(=O)([O-])[O-])[C@H](OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])[C@H]1O)OC(=O)CCCCC ZINC001501016308 1066286650 /nfs/dbraw/zinc/28/66/50/1066286650.db2.gz OTVQICSZDVCXQJ-GDOJDBDTSA-N -7 1 770.441 0.273 50 0 KCAAML CCCCCC(=O)OC[C@H](CO[P@](=O)([O-])O[C@@H]1[C@@H](O)[C@H](OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])[C@H]1O)OC(=O)CCCCC ZINC001501016309 1066286378 /nfs/dbraw/zinc/28/63/78/1066286378.db2.gz OTVQICSZDVCXQJ-SYLAHVFFSA-N -7 1 770.441 0.273 50 0 KCAAML CCCCCC(=O)OC[C@H](CO[P@](=O)([O-])O[C@H]1[C@H](O)[C@H](OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])[C@H]1O)OC(=O)CCCCC ZINC001501016310 1066286418 /nfs/dbraw/zinc/28/64/18/1066286418.db2.gz OTVQICSZDVCXQJ-VLOLGRDOSA-N -7 1 770.441 0.273 50 0 KCAAML