smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOc1ccc(NC(=O)C[C@H]2C(=O)NCCN2C(=O)C[NH+]2CCN(c3ccc(OC)cc3)CC2)cc1 ZINC000019818681 553619327 /nfs/dbraw/zinc/61/93/27/553619327.db2.gz FYJJCKRQDMEJTR-DEOSSOPVSA-N 1 2 509.607 1.572 40 10 KDCBLO CCOc1ccc(NC(=O)C[C@@H]2C(=O)NCCN2C(=O)C[NH+]2CCN(c3ccc(OC)cc3)CC2)cc1 ZINC000019818682 553619531 /nfs/dbraw/zinc/61/95/31/553619531.db2.gz FYJJCKRQDMEJTR-XMMPIXPASA-N 1 2 509.607 1.572 40 10 KDCBLO COc1ccc(N2CC[NH+](CC(=O)N3CCNC(=O)[C@@H]3CC(=O)Nc3cc(OC)ccc3OC)CC2)cc1 ZINC000022609716 553748199 /nfs/dbraw/zinc/74/81/99/553748199.db2.gz NYYPFZGCQUDEIY-QHCPKHFHSA-N 1 2 525.606 1.190 40 10 KDCBLO COc1ccc(N2CC[NH+](CC(=O)N3CCNC(=O)[C@H]3CC(=O)Nc3cc(OC)ccc3OC)CC2)cc1 ZINC000022609721 553748173 /nfs/dbraw/zinc/74/81/73/553748173.db2.gz NYYPFZGCQUDEIY-HSZRJFAPSA-N 1 2 525.606 1.190 40 10 KDCBLO COc1cc([C@H](O)[C@@H](O)c2cc(C[NH+]3CCOCC3)c(O)c(OC)c2)cc(CN2CCOCC2)c1O ZINC000031637375 553861504 /nfs/dbraw/zinc/86/15/04/553861504.db2.gz KXGOXFFKVYMQCB-UIOOFZCWSA-N 1 2 504.580 1.546 40 10 KDCBLO COc1cc([C@@H](O)[C@H](O)c2cc(C[NH+]3CCOCC3)c(O)c(OC)c2)cc(CN2CCOCC2)c1O ZINC000031637380 553861531 /nfs/dbraw/zinc/86/15/31/553861531.db2.gz KXGOXFFKVYMQCB-CLJLJLNGSA-N 1 2 504.580 1.546 40 10 KDCBLO CCOC(=O)c1ccc(NC(=O)C[C@@H]2C(=O)NCCN2C(=O)C[NH+]2CCN(c3ccc(OC)cc3)CC2)cc1 ZINC000059816419 554430601 /nfs/dbraw/zinc/43/06/01/554430601.db2.gz BNHKOOFYABWCTK-XMMPIXPASA-N 1 2 537.617 1.350 40 10 KDCBLO CCOC(=O)c1ccc(NC(=O)C[C@H]2C(=O)NCCN2C(=O)C[NH+]2CCN(c3ccc(OC)cc3)CC2)cc1 ZINC000059816425 554430535 /nfs/dbraw/zinc/43/05/35/554430535.db2.gz BNHKOOFYABWCTK-DEOSSOPVSA-N 1 2 537.617 1.350 40 10 KDCBLO O=C(C[C@@H]1CCN2C[C@@H]1CCCOc1ccc(N3CCOCC3)cc1C[NH2+]CC2=O)N1CCOCC1 ZINC000067878866 554534389 /nfs/dbraw/zinc/53/43/89/554534389.db2.gz BIPMXAPKTIULTH-VXKWHMMOSA-N 1 2 500.640 1.499 40 10 KDCBLO O=c1c(-c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)coc2c(C[NH+]3CCCC3)c([O-])c(C[NH+]3CCCC3)c(O)c12 ZINC000071387189 553635755 /nfs/dbraw/zinc/63/57/55/553635755.db2.gz XHWRQXJLYSFVAP-QVBFNDMOSA-N 1 2 598.649 1.242 40 10 KDCBLO O=C(C[C@@H]1CCN2C[C@@H]1CCCOc1ccc(N3CCOCC3)cc1C[NH2+]CC2=O)NCCN1CCOCC1 ZINC000072320679 553647675 /nfs/dbraw/zinc/64/76/75/553647675.db2.gz DSHCBURSYNBOPP-ZEQRLZLVSA-N 1 2 543.709 1.089 40 10 KDCBLO COC(=O)[C@@H]1c2cc3c(c(O)c2[C@@H](O[C@@H]2O[C@@H](C)[C@H](OC)[C@@](C)(OC)[C@H]2OC)C[C@]1(C)O)C(=O)c1c(O)cc2c(c1C3=O)O[C@@H]1O[C@@]2(C)[C@H](O)[C@@H]([NH+](C)C)[C@@H]1O ZINC000085540240 553683201 /nfs/dbraw/zinc/68/32/01/553683201.db2.gz KGTDRFCXGRULNK-JYOBTZKQSA-N 1 2 787.812 1.138 40 10 in-man KDCBLO CC(=O)NCCNC(=O)C[C@@H]1CCN2C[C@@H]1/C=C/COc1ccc(N(C)CCc3ccccn3)cc1C[NH2+]CC2=O ZINC000100035262 554188293 /nfs/dbraw/zinc/18/82/93/554188293.db2.gz GWCPWTHLBZADKO-JBXJEGJESA-N 1 2 562.715 1.906 40 10 KDCBLO COc1ccc(N2CC[NH+](CC(=O)N3CCNC(=O)[C@@H]3CC(=O)Nc3ccc(Br)cc3)CC2)cc1 ZINC000102100693 554881579 /nfs/dbraw/zinc/88/15/79/554881579.db2.gz SBADSJYXOSQJTR-QFIPXVFZSA-N 1 2 544.450 1.936 40 10 KDCBLO COc1ccc(N2CC[NH+](CC(=O)N3CCNC(=O)[C@H]3CC(=O)Nc3ccc(Br)cc3)CC2)cc1 ZINC000102100698 554881525 /nfs/dbraw/zinc/88/15/25/554881525.db2.gz SBADSJYXOSQJTR-JOCHJYFZSA-N 1 2 544.450 1.936 40 10 KDCBLO Cn1c2cc(NC=C3C(=O)NC(=O)N(CCc4ccccc4)C3=O)c(N3CC[NH+](C)CC3)cc2n(C)c1=O ZINC000408526298 572157066 /nfs/dbraw/zinc/15/70/66/572157066.db2.gz BNYMRMBCWTZWAN-HTXNQAPBSA-N 1 2 517.590 1.246 40 10 KDCBLO CCc1ccccc1N1C(=O)NC(=O)C(=CNc2cc3c(cc2N2CC[NH+](C)CC2)n(C)c(=O)n3C)C1=O ZINC000408526564 572157798 /nfs/dbraw/zinc/15/77/98/572157798.db2.gz BMQFTBREHVELCK-FBMGVBCBSA-N 1 2 517.590 1.770 40 10 KDCBLO COc1ccc(N2C(=O)NC(=O)C(=CNc3cc4c(cc3N3CC[NH+](C)CC3)n(C)c(=O)n4C)C2=O)cc1 ZINC000408526651 572157852 /nfs/dbraw/zinc/15/78/52/572157852.db2.gz CWRCHHMYHCRSGY-SDXDJHTJSA-N 1 2 519.562 1.216 40 10 KDCBLO Cc1ccc(C)c(N2C(=O)NC(=O)C(=CNc3cc4c(cc3N3CC[NH+](C)CC3)n(C)c(=O)n4C)C2=O)c1 ZINC000408526849 572158978 /nfs/dbraw/zinc/15/89/78/572158978.db2.gz DEPIMDFKZUGEIH-OBGWFSINSA-N 1 2 517.590 1.824 40 10 KDCBLO Cc1ccc(N2C(=O)NC(=O)C(=CNc3cc4c(cc3N3CC[NH+](C)CC3)n(C)c(=O)n4C)C2=O)cc1C ZINC000408527489 572160207 /nfs/dbraw/zinc/16/02/07/572160207.db2.gz FWHKMUWSKTURLL-XDJHFCHBSA-N 1 2 517.590 1.824 40 10 KDCBLO Cn1c2cc(NC=C3C(=O)NC(=O)N(c4ccc(Br)cc4)C3=O)c(N3CC[NH+](C)CC3)cc2n(C)c1=O ZINC000408530068 572170518 /nfs/dbraw/zinc/17/05/18/572170518.db2.gz INPCESHHYXSLLQ-SAPNQHFASA-N 1 2 568.432 1.970 40 10 KDCBLO CCOc1ccc(N2C(=O)NC(=O)C(=CNc3cc4[nH]c(=O)[nH]c4cc3N3CC[NH+](C)CC3)C2=O)cc1 ZINC000408530957 572173847 /nfs/dbraw/zinc/17/38/47/572173847.db2.gz NBAVGINFPDTAHC-SAPNQHFASA-N 1 2 505.535 1.998 40 10 KDCBLO Cn1c2cc(NC=C3C(=O)NC(=O)N(c4ccccc4Cl)C3=O)c(N3CC[NH+](C)CC3)cc2n(C)c1=O ZINC000408533619 572184003 /nfs/dbraw/zinc/18/40/03/572184003.db2.gz OPFSSBMOXRKHEV-CCEZHUSRSA-N 1 2 523.981 1.861 40 10 KDCBLO COc1ccccc1N1C(=O)NC(=O)C(=CNc2cc3c(cc2N2CC[NH+](C)CC2)n(C)c(=O)n3C)C1=O ZINC000408534437 572186139 /nfs/dbraw/zinc/18/61/39/572186139.db2.gz QVVRSQBXJRPOHK-FOCLMDBBSA-N 1 2 519.562 1.216 40 10 KDCBLO Cc1ccc(N2C(=O)NC(=O)C(=CNc3cc4c(cc3N3CC[NH+](C)CC3)n(C)c(=O)n4C)C2=O)c(C)c1 ZINC000408535490 572188791 /nfs/dbraw/zinc/18/87/91/572188791.db2.gz YOMMKRDQQHDRNQ-OBGWFSINSA-N 1 2 517.590 1.824 40 10 KDCBLO Cc1cccc(N2C(=O)NC(=O)C(=CNc3cc4c(cc3N3CC[NH+](C)CC3)n(C)c(=O)n4C)C2=O)c1 ZINC000408537264 572193656 /nfs/dbraw/zinc/19/36/56/572193656.db2.gz ZTQARZMTFNPQSA-OBGWFSINSA-N 1 2 503.563 1.516 40 10 KDCBLO Cn1c2cc(NC=C3C(=O)NC(=O)N(c4ccc(Cl)cc4)C3=O)c(N3CC[NH+](C)CC3)cc2n(C)c1=O ZINC000408538072 572197109 /nfs/dbraw/zinc/19/71/09/572197109.db2.gz ITUSQDOKAUTBLA-VKAVYKQESA-N 1 2 523.981 1.861 40 10 KDCBLO COC[C@@H]1CCCN1c1ccc2c(c1)C[NH2+]CC(=O)N1CC[C@@H](CC(=O)NCCN3CCOCC3)[C@@H](C=CCO2)C1 ZINC000958317631 1066407834 /nfs/dbraw/zinc/40/78/34/1066407834.db2.gz WFSNHRPEEPDJTO-VBOOUTDYSA-N 1 2 569.747 1.643 40 10 KDCBLO CC(=O)NCCNC(=O)C[C@@H]1CCN2C[C@@H]1C=CCOc1ccc(N(C)CCc3ccccn3)cc1C[NH2+]CC2=O ZINC000958317645 1066407770 /nfs/dbraw/zinc/40/77/70/1066407770.db2.gz GWCPWTHLBZADKO-DQEYMECFSA-N 1 2 562.715 1.906 40 10 KDCBLO