smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C([O-])[C@H](Cc1ccccc1)NC(=O)COc1cc(=O)c2c(O)c(-c3ccc4c(c3)OCCO4)coc-2c1 ZINC000002106564 551764376 /nfs/dbraw/zinc/76/43/76/551764376.db2.gz UGSACCBMCOUBIJ-FQEVSTJZSA-N -1 2 517.490 3.128 40 0 KGABLM Cc1cc(S(=O)(=O)Nc2nc(N)nc(N(C)C)n2)c(S[C@@H](C(=O)[O-])c2ccccc2)cc1Cl ZINC000005729363 552507686 /nfs/dbraw/zinc/50/76/86/552507686.db2.gz DIEODVBPTSOULE-MRXNPFEDSA-N -1 2 509.013 3.200 40 0 KGABLM Cc1cc(S(=O)(=O)Nc2nc(N)nc(N(C)C)n2)c(S[C@H](C(=O)[O-])c2ccccc2)cc1Cl ZINC000006013594 552518624 /nfs/dbraw/zinc/51/86/24/552518624.db2.gz DIEODVBPTSOULE-INIZCTEOSA-N -1 2 509.013 3.200 40 0 KGABLM CC[C@@H](C(=O)Nc1ccc(S(=O)(=O)[N-]c2nc(C)cc(C)n2)cc1)N(c1ccc(C)cc1)S(C)(=O)=O ZINC000060028268 554491664 /nfs/dbraw/zinc/49/16/64/554491664.db2.gz OZUKWEXXJGZFKF-QFIPXVFZSA-N -1 2 531.660 3.386 40 0 KGABLM CC[C@H](C(=O)Nc1ccc(S(=O)(=O)[N-]c2nc(C)cc(C)n2)cc1)N(c1ccc(C)cc1)S(C)(=O)=O ZINC000060028269 554491743 /nfs/dbraw/zinc/49/17/43/554491743.db2.gz OZUKWEXXJGZFKF-JOCHJYFZSA-N -1 2 531.660 3.386 40 0 KGABLM COc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)[N-]c3nccc(C)n3)cc2)S(=O)(=O)c2ccccc2)cc1OC ZINC000060028270 554491696 /nfs/dbraw/zinc/49/16/96/554491696.db2.gz VQABTVUJTUDADI-UHFFFAOYSA-N -1 2 597.675 3.437 40 0 KGABLM COc1nccnc1[N-]S(=O)(=O)c1ccc(NC(=S)N2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)cc1 ZINC000098005964 554059889 /nfs/dbraw/zinc/05/98/89/554059889.db2.gz FPEGXNCMWYLPMK-UHFFFAOYSA-N -1 2 653.718 3.292 40 0 KGABLM O=C([O-])c1cc(C(=O)[O-])cc(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3CC[NH+]3CCOCC3)o2)c1 ZINC000223159487 571438305 /nfs/dbraw/zinc/43/83/05/571438305.db2.gz KFSMKPFAPRFPBG-DHIUTWEWSA-N -1 2 522.583 3.043 40 0 KGABLM O=C([O-])c1cc(C(=O)[O-])cc(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3CC[NH+]3CCOCC3)o2)c1 ZINC000223159549 571438256 /nfs/dbraw/zinc/43/82/56/571438256.db2.gz KFSMKPFAPRFPBG-PKTZIBPZSA-N -1 2 522.583 3.043 40 0 KGABLM O=C([O-])c1cc(C(=O)[O-])cc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3CC[NH+]3CCOCC3)o2)c1 ZINC000223159612 571438458 /nfs/dbraw/zinc/43/84/58/571438458.db2.gz KFSMKPFAPRFPBG-XZOQPEGZSA-N -1 2 522.583 3.043 40 0 KGABLM O=C([O-])c1cc(C(=O)[O-])cc(-c2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3CC[NH+]3CCOCC3)o2)c1 ZINC000223159679 571438390 /nfs/dbraw/zinc/43/83/90/571438390.db2.gz KFSMKPFAPRFPBG-GOTSBHOMSA-N -1 2 522.583 3.043 40 0 KGABLM O=C([O-])c1cc(C(=O)[O-])cc(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3CCC[NH+]3CCOCC3)o2)c1 ZINC000223202389 571444249 /nfs/dbraw/zinc/44/42/49/571444249.db2.gz WYWOWRCJOCMABS-DNQXCXABSA-N -1 2 536.610 3.433 40 0 KGABLM O=C([O-])c1cc(C(=O)[O-])cc(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3CCC[NH+]3CCOCC3)o2)c1 ZINC000223202444 571444315 /nfs/dbraw/zinc/44/43/15/571444315.db2.gz WYWOWRCJOCMABS-RPWUZVMVSA-N -1 2 536.610 3.433 40 0 KGABLM O=C([O-])c1cc(C(=O)[O-])cc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3CCC[NH+]3CCOCC3)o2)c1 ZINC000223202501 571444418 /nfs/dbraw/zinc/44/44/18/571444418.db2.gz WYWOWRCJOCMABS-BJKOFHAPSA-N -1 2 536.610 3.433 40 0 KGABLM O=C([O-])c1cc(C(=O)[O-])cc(-c2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3CCC[NH+]3CCOCC3)o2)c1 ZINC000223202569 571444400 /nfs/dbraw/zinc/44/44/00/571444400.db2.gz WYWOWRCJOCMABS-ZEQRLZLVSA-N -1 2 536.610 3.433 40 0 KGABLM CCOC(=O)C1=C(C)N=c2sc(=Cc3c(=O)[n-]c(=S)n(-c4ccc(Cl)cc4)c3O)c(=O)n2[C@H]1c1ccccc1OC(C)C ZINC000408831185 1059739440 /nfs/dbraw/zinc/73/94/40/1059739440.db2.gz QDDKCHBDXBHRGO-GAJMHNHASA-N -1 2 639.155 3.255 40 0 KGABLM CCOC(=O)C1=C(C)N=c2sc(=Cc3c(=O)[n-]c(=S)n(-c4ccc(Cl)cc4)c3O)c(=O)n2[C@H]1c1ccccc1OC(C)C ZINC000408831190 1059025010 /nfs/dbraw/zinc/02/50/10/1059025010.db2.gz QDDKCHBDXBHRGO-JAJRTGFJSA-N -1 2 639.155 3.255 40 0 KGABLM CCOC(=O)C1=C(C)N=c2sc(=Cc3c(=O)[n-]c(=S)n(-c4ccc(Cl)cc4)c3O)c(=O)n2[C@@H]1c1ccccc1OC(C)C ZINC000408831194 1059739373 /nfs/dbraw/zinc/73/93/73/1059739373.db2.gz QDDKCHBDXBHRGO-NKZGVIFUSA-N -1 2 639.155 3.255 40 0 KGABLM CCOC(=O)C1=C(C)N=c2sc(=Cc3c(=O)[n-]c(=S)n(-c4ccc(Cl)cc4)c3O)c(=O)n2[C@@H]1c1ccccc1OC(C)C ZINC000408831197 1059024943 /nfs/dbraw/zinc/02/49/43/1059024943.db2.gz QDDKCHBDXBHRGO-WTJBKIEQSA-N -1 2 639.155 3.255 40 0 KGABLM COc1cc(C(c2c([O-])n(C)c(=S)n(C)c2=O)c2c(O)n(C)c(=S)n(C)c2=O)cc(Br)c1OC(C)C ZINC000409071989 1059056922 /nfs/dbraw/zinc/05/69/22/1059056922.db2.gz ACWLESFZIQIEDD-UHFFFAOYSA-N -1 2 599.529 3.370 40 0 KGABLM CCOc1cc(C(c2c([O-])n(C)c(=S)n(C)c2=O)c2c(O)n(C)c(=S)n(C)c2=O)cc(Br)c1OCC ZINC000409075912 1059856135 /nfs/dbraw/zinc/85/61/35/1059856135.db2.gz ZCANOMZYAPKMPD-UHFFFAOYSA-N -1 2 599.529 3.371 40 0 KGABLM COc1cc(C(c2c([O-])n(C)c(=S)n(C)c2=O)c2c(O)n(C)c(=S)n(C)c2=O)cc(Cl)c1OC(C)C ZINC000409086203 1059860956 /nfs/dbraw/zinc/86/09/56/1059860956.db2.gz GKGSTJYRMMUNIF-UHFFFAOYSA-N -1 2 555.078 3.261 40 0 KGABLM Cn1c([O-])c(C(c2ccc(Cl)c(Cl)c2)c2c(O)n(C)c(=S)n(C)c2=O)c(=O)n(C)c1=S ZINC000409096588 1059863820 /nfs/dbraw/zinc/86/38/20/1059863820.db2.gz KAEIKAHDFHBRNR-UHFFFAOYSA-N -1 2 501.417 3.118 40 0 KGABLM CCOc1cc(C(c2c([O-])n(C)c(=S)n(C)c2=O)c2c(O)n(C)c(=S)n(C)c2=O)cc(Cl)c1OCC ZINC000409098686 1059872501 /nfs/dbraw/zinc/87/25/01/1059872501.db2.gz OSOGIROTLXYWNQ-UHFFFAOYSA-N -1 2 555.078 3.262 40 0 KGABLM Cc1n[nH]c(SC(=Cc2cc(I)c(O)c(I)c2)C(=O)[O-])n1 ZINC000409189734 1059064714 /nfs/dbraw/zinc/06/47/14/1059064714.db2.gz HXQVMGJZUKDCQO-WTKPLQERSA-N -1 2 529.097 3.246 40 0 KGABLM Cc1nnc(SC(=Cc2cc(I)c(O)c(I)c2)C(=O)[O-])[nH]1 ZINC000409189734 1059064689 /nfs/dbraw/zinc/06/46/89/1059064689.db2.gz HXQVMGJZUKDCQO-WTKPLQERSA-N -1 2 529.097 3.246 40 0 KGABLM