smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cn1nnc2c1CCN(C(=O)[C@@H]1C[C@@H](OS(C)(=O)=O)CN1)[C@@H]2COCC[NH+]1CCCC1 ZINC001159122818 1069329493 /nfs/dbraw/zinc/32/94/93/1069329493.db2.gz ANPZKCZUAAMTGG-HLLBOEOZSA-N 1 3 456.569 -0.940 20 30 JBEDHO Cn1nnc2c1CCN(C(=O)[C@@H]1C[C@@H](OS(C)(=O)=O)CN1)[C@H]2COCC[NH+]1CCCC1 ZINC001159122819 1069329730 /nfs/dbraw/zinc/32/97/30/1069329730.db2.gz ANPZKCZUAAMTGG-VYDXJSESSA-N 1 3 456.569 -0.940 20 30 JBEDHO CS(=O)(=O)O[C@H]1CN[C@H](C(=O)N2CC[C@H]3[C@H](C[C@@H](Cn4cncn4)[N@H+]3CC3CC3)C2)C1 ZINC001159157062 1069332191 /nfs/dbraw/zinc/33/21/91/1069332191.db2.gz BDPBRIOCRBMVFB-LFDJNIOPSA-N 1 3 452.581 -0.314 20 30 JBEDHO CS(=O)(=O)O[C@H]1CN[C@H](C(=O)N2CC[C@H]3[C@H](C[C@@H](Cn4cncn4)[N@@H+]3CC3CC3)C2)C1 ZINC001159157062 1069332175 /nfs/dbraw/zinc/33/21/75/1069332175.db2.gz BDPBRIOCRBMVFB-LFDJNIOPSA-N 1 3 452.581 -0.314 20 30 JBEDHO Cc1cc2ncc(C(=O)NCC(C)(C)N(CC(=O)N3CCC[C@H]3C#N)C(=O)[C@@H](N)CCC[NH3+])cn2n1 ZINC001160909322 1069407175 /nfs/dbraw/zinc/40/71/75/1069407175.db2.gz RUGAVWHGCKOEHM-OALUTQOASA-N 1 3 497.604 -0.045 20 30 JBEDHO Cc1cc2ncc(C(=O)NCC(C)(C)N(CC(=O)N3CCC[C@H]3C#N)C(=O)[C@H](N)CCC[NH3+])cn2n1 ZINC001160909324 1069407259 /nfs/dbraw/zinc/40/72/59/1069407259.db2.gz RUGAVWHGCKOEHM-RBUKOAKNSA-N 1 3 497.604 -0.045 20 30 JBEDHO CC(C)(CC(=O)N1CCCC1)N(CC(=O)N1C[C@@H](F)C[C@H]1C#N)C(=O)[C@@H]1C[NH2+]CC12CNC2 ZINC001160982221 1069408930 /nfs/dbraw/zinc/40/89/30/1069408930.db2.gz SPQKCMHPWPDRFC-BZSNNMDCSA-N 1 3 462.570 -0.122 20 30 JBEDHO CC(C)(CC(=O)N1CCCC1)N(CC(=O)N1C[C@@H](F)C[C@H]1C#N)C(=O)[C@H]1C[NH2+]CC12CNC2 ZINC001160982226 1069409104 /nfs/dbraw/zinc/40/91/04/1069409104.db2.gz SPQKCMHPWPDRFC-OKZBNKHCSA-N 1 3 462.570 -0.122 20 30 JBEDHO N#Cc1c2c(cnc1-n1cnc(C[C@H](NC(=O)[C@@H](N)CCCC[NH3+])C(=O)NCC(N)=O)c1)CCCC2 ZINC001163437978 1069453802 /nfs/dbraw/zinc/45/38/02/1069453802.db2.gz ALIOLWWNILNGDB-PMACEKPBSA-N 1 3 495.588 -0.897 20 30 JBEDHO N#Cc1cc(-n2cnc(C[C@H](NC(=O)[C@@H](N)CCCC[NH3+])C(=O)NCC(N)=O)c2)nc2ccccc12 ZINC001163438035 1069453783 /nfs/dbraw/zinc/45/37/83/1069453783.db2.gz CBFRMBDCKAWESO-ICSRJNTNSA-N 1 3 491.556 -0.623 20 30 JBEDHO Cc1nc(-n2cnc(C[C@H](NC(=O)[C@@H](N)CCCC[NH3+])C(=O)NCC(N)=O)c2)c(Cl)cc1C#N ZINC001163438412 1069454333 /nfs/dbraw/zinc/45/43/33/1069454333.db2.gz IOOFDUMKHVURDP-IRXDYDNUSA-N 1 3 489.968 -0.814 20 30 JBEDHO N#Cc1cc2c(nc1-n1cnc(C[C@H](NC(=O)[C@@H](N)CCCC[NH3+])C(=O)NCC(N)=O)c1)CCCC2 ZINC001163438486 1069455132 /nfs/dbraw/zinc/45/51/32/1069455132.db2.gz JQIXJWMREMDHAP-ICSRJNTNSA-N 1 3 495.588 -0.897 20 30 JBEDHO CC(C)c1ccc(C#N)c(-n2cnc(C[C@H](NC(=O)[C@@H](N)CCCC[NH3+])C(=O)NCC(N)=O)c2)n1 ZINC001163438532 1069455797 /nfs/dbraw/zinc/45/57/97/1069455797.db2.gz DFTGRDOPMQPGDH-HKUYNNGSSA-N 1 3 483.577 -0.653 20 30 JBEDHO N#Cc1ccc2ccnc(-n3cnc(C[C@H](NC(=O)[C@@H](N)CCCC[NH3+])C(=O)NCC(N)=O)c3)c2c1 ZINC001163438549 1069455616 /nfs/dbraw/zinc/45/56/16/1069455616.db2.gz FAUALOKCTHVZBE-PMACEKPBSA-N 1 3 491.556 -0.623 20 30 JBEDHO Cc1cc(Cl)nc(-n2cnc(C[C@H](NC(=O)[C@@H](N)CCCC[NH3+])C(=O)NCC(N)=O)c2)c1C#N ZINC001163438919 1069456382 /nfs/dbraw/zinc/45/63/82/1069456382.db2.gz IPSXDPCZLFCMHP-HOTGVXAUSA-N 1 3 489.968 -0.814 20 30 JBEDHO N#CC1(c2ccc(-n3cnc(C[C@H](NC(=O)[C@@H](N)CCCC[NH3+])C(=O)NCC(N)=O)c3)nc2)CCC1 ZINC001163439163 1069457023 /nfs/dbraw/zinc/45/70/23/1069457023.db2.gz QAWHRUSLEOHNHO-OALUTQOASA-N 1 3 495.588 -0.702 20 30 JBEDHO N#CCc1cnc(-n2cnc(C[C@H](NC(=O)[C@@H](N)CCCC[NH3+])C(=O)NCC(N)=O)c2)c(Cl)c1 ZINC001163439580 1069457746 /nfs/dbraw/zinc/45/77/46/1069457746.db2.gz VWZVMOLRQXNKOY-IRXDYDNUSA-N 1 3 489.968 -0.928 20 30 JBEDHO N#Cc1cc(F)c(Cl)nc1-n1cnc(C[C@H](NC(=O)[C@@H](N)CCCC[NH3+])C(=O)NCC(N)=O)c1 ZINC001163439876 1069459235 /nfs/dbraw/zinc/45/92/35/1069459235.db2.gz ZKMKXIPZRWGJTO-GJZGRUSLSA-N 1 3 493.931 -0.983 20 30 JBEDHO C[C@H](Cc1cccc(C#N)c1)n1cnc(C[C@H](NC(=O)[C@@H](N)CCCC[NH3+])C(=O)NCC(N)=O)c1 ZINC001171202347 1068580248 /nfs/dbraw/zinc/58/02/48/1068580248.db2.gz BTRZEJVVOCDNOH-CZAAIQMYSA-N 1 3 482.589 -0.356 20 30 JBEDHO C[C@@H](Cc1cccc(C#N)c1)n1cnc(C[C@H](NC(=O)[C@@H](N)CCCC[NH3+])C(=O)NCC(N)=O)c1 ZINC001171202348 1068580147 /nfs/dbraw/zinc/58/01/47/1068580147.db2.gz BTRZEJVVOCDNOH-NDXORKPFSA-N 1 3 482.589 -0.356 20 30 JBEDHO C[C@H](Cc1ccc(C#N)cc1)n1cnc(C[C@H](NC(=O)[C@@H](N)CCCC[NH3+])C(=O)NCC(N)=O)c1 ZINC001172309133 1068637185 /nfs/dbraw/zinc/63/71/85/1068637185.db2.gz RJKKLVNHRTYCHZ-CZAAIQMYSA-N 1 3 482.589 -0.356 20 30 JBEDHO C[C@@H](Cc1ccc(C#N)cc1)n1cnc(C[C@H](NC(=O)[C@@H](N)CCCC[NH3+])C(=O)NCC(N)=O)c1 ZINC001172309134 1068637195 /nfs/dbraw/zinc/63/71/95/1068637195.db2.gz RJKKLVNHRTYCHZ-NDXORKPFSA-N 1 3 482.589 -0.356 20 30 JBEDHO C=CCOC1CCC(n2cnc(C[C@H](NC(=O)[C@@H](N)CCCC[NH3+])C(=O)NCC(N)=O)c2)CC1 ZINC001173319291 1068642214 /nfs/dbraw/zinc/64/22/14/1068642214.db2.gz CZBGMHLZODXVLK-GUMHCPJTSA-N 1 3 477.610 -0.346 20 30 JBEDHO N#CCC1CCC(n2cnc(C[C@H](NC(=O)[C@@H](N)CCCC[NH3+])C(=O)NCC(N)=O)c2)CC1 ZINC001173332833 1068641301 /nfs/dbraw/zinc/64/13/01/1068641301.db2.gz UOXJZSROQSQEQW-FYOYPEGLSA-N 1 3 460.583 -0.387 20 30 JBEDHO CC1(C#N)CCC(n2cnc(C[C@H](NC(=O)[C@@H](N)CCCC[NH3+])C(=O)NCC(N)=O)c2)CC1 ZINC001173592500 1068647372 /nfs/dbraw/zinc/64/73/72/1068647372.db2.gz RCRUZRRSYAFFCT-RKQJOMJXSA-N 1 3 460.583 -0.387 20 30 JBEDHO C=C(C[NH+]1CCCC1)C(=O)n1c2c(ncn2CO[C@@H](CO)COC(=O)[C@@H](N)C(C)C)c(=O)nc1N ZINC001183079895 1068758715 /nfs/dbraw/zinc/75/87/15/1068758715.db2.gz GKWRMEXQFKPIDK-HOTGVXAUSA-N 1 3 491.549 -0.671 20 30 JBEDHO C=C(C[NH+]1CCCC1)C(=O)n1c2c(ncn2CO[C@@H](CO)COC(=O)[C@H](N)C(C)C)c(=O)nc1N ZINC001183079896 1068758639 /nfs/dbraw/zinc/75/86/39/1068758639.db2.gz GKWRMEXQFKPIDK-JKSUJKDBSA-N 1 3 491.549 -0.671 20 30 JBEDHO Cn1c(=O)cc(N2CCC[C@@H](NC(=O)[C@@H]3C[NH2+]CC34CNC4)C2)n(Cc2cc(F)ccc2C#N)c1=O ZINC001220540148 1069562379 /nfs/dbraw/zinc/56/23/79/1069562379.db2.gz GFSKMXSKRMPWOK-UXHICEINSA-N 1 3 495.559 -0.500 20 30 JBEDHO Cn1c(=O)cc(N2CCC[C@@H](NC(=O)[C@H]3C[NH2+]CC34CNC4)C2)n(Cc2cc(F)ccc2C#N)c1=O ZINC001220540149 1069562278 /nfs/dbraw/zinc/56/22/78/1069562278.db2.gz GFSKMXSKRMPWOK-WOJBJXKFSA-N 1 3 495.559 -0.500 20 30 JBEDHO Cn1c(=O)cc(N2CCC[C@@H](NC(=O)[C@@H](N)CCC[NH3+])C2)n(Cc2cc(F)ccc2C#N)c1=O ZINC001220540429 1069563369 /nfs/dbraw/zinc/56/33/69/1069563369.db2.gz QSNGLKAMBCSCAH-MOPGFXCFSA-N 1 3 471.537 -0.243 20 30 JBEDHO Cn1c(=O)cc(N2CCC[C@@H](NC(=O)[C@H](N)CCC[NH3+])C2)n(Cc2cc(F)ccc2C#N)c1=O ZINC001220540430 1069563381 /nfs/dbraw/zinc/56/33/81/1069563381.db2.gz QSNGLKAMBCSCAH-RTBURBONSA-N 1 3 471.537 -0.243 20 30 JBEDHO CS(=O)(=O)O[C@H]1CN[C@H](C(=O)N(CCC[C@H](N)C(=O)SCc2ccccc2)C(N)=[NH2+])C1 ZINC001221341883 1069586141 /nfs/dbraw/zinc/58/61/41/1069586141.db2.gz CCZXFYBZIZAODW-PMPSAXMXSA-N 1 3 471.605 -0.017 20 30 JBEDHO