smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COC(=O)OC[C@@H]([N-]S(=O)(=O)Cc1ccccc1)C(=O)NCC(=O)NCc1ccc(C(N)=[NH2+])cc1 ZINC000013438841 561712252 /nfs/dbraw/zinc/71/22/52/561712252.db2.gz FHSUBJCOLTZQHR-GOSISDBHSA-N 0 3 505.553 -0.026 1 0 KBAFHN Cc1nc(CCNC(=O)[C@@H](N)Cc2ccc(O)cc2)c(=O)[nH]c1CCNC(=O)[C@@H](N)Cc1ccc(O)cc1 ZINC000013560897 561719858 /nfs/dbraw/zinc/71/98/58/561719858.db2.gz QKOQVYQIHHJNRR-VXKWHMMOSA-N 0 3 522.606 -0.053 1 0 KBAFHN CC(=O)OCc1ccc2cc1C(=O)NCC(=O)NCC(=O)NCCCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)N2 ZINC000013779739 561728932 /nfs/dbraw/zinc/72/89/32/561728932.db2.gz KBOUBUUAJBEAQB-PMACEKPBSA-N 0 3 530.582 -0.847 1 0 KBAFHN CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)[O-])C(C)C)C(C)C ZINC000017655295 561757976 /nfs/dbraw/zinc/75/79/76/561757976.db2.gz XQQUSYWGKLRJRA-RABCQHRBSA-N 0 3 528.695 -0.156 1 0 KBAFHN CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNCCNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O ZINC000026486005 561792462 /nfs/dbraw/zinc/79/24/62/561792462.db2.gz NUAPOPLAHOCHST-VABKMULXSA-N 0 3 558.705 -0.582 1 0 KBAFHN NC(=[NH2+])N1CCC[C@H](NC(=O)CN2c3ccccc3C[C@H]([N-]S(=O)(=O)Cc3ccccc3)C2=O)[C@@H]1O ZINC000026575103 561799007 /nfs/dbraw/zinc/79/90/07/561799007.db2.gz GYZAJGLGNWNLGL-IPJJNNNSSA-N 0 3 514.608 -0.144 1 0 KBAFHN NC(=[NH2+])N1CCC[C@H](NC(=O)CN2c3ccccc3C[C@@H]([N-]S(=O)(=O)Cc3ccccc3)C2=O)[C@@H]1O ZINC000026575105 561799058 /nfs/dbraw/zinc/79/90/58/561799058.db2.gz GYZAJGLGNWNLGL-JQVVWYNYSA-N 0 3 514.608 -0.144 1 0 KBAFHN Cc1nc(CCNC(=O)[C@H](N)Cc2ccc(O)cc2)c(=O)[nH]c1CCNC(=O)[C@@H](N)Cc1ccc(O)cc1 ZINC000026576161 561799964 /nfs/dbraw/zinc/79/99/64/561799964.db2.gz QKOQVYQIHHJNRR-FCHUYYIVSA-N 0 3 522.606 -0.053 1 0 KBAFHN Cc1nc(CCNC(=O)[C@@H](N)Cc2ccc(O)cc2)c(=O)[nH]c1CCNC(=O)[C@H](N)Cc1ccc(O)cc1 ZINC000026576162 561799937 /nfs/dbraw/zinc/79/99/37/561799937.db2.gz QKOQVYQIHHJNRR-YADHBBJMSA-N 0 3 522.606 -0.053 1 0 KBAFHN Cc1nc(CCNC(=O)[C@H](N)Cc2ccc(O)cc2)c(=O)[nH]c1CCNC(=O)[C@H](N)Cc1ccc(O)cc1 ZINC000026576163 561799956 /nfs/dbraw/zinc/79/99/56/561799956.db2.gz QKOQVYQIHHJNRR-FGZHOGPDSA-N 0 3 522.606 -0.053 1 0 KBAFHN CC(C)[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-] ZINC000026580258 561805623 /nfs/dbraw/zinc/80/56/23/561805623.db2.gz CILVUQVEJXWSLG-IUCIOQMXSA-N 0 3 573.695 -0.114 1 0 KBAFHN CC(C)[C@H](N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-] ZINC000026643702 561807106 /nfs/dbraw/zinc/80/71/06/561807106.db2.gz DVYSSPAXLPNYII-IUCIOQMXSA-N 0 3 573.695 -0.114 1 0 KBAFHN CC(C)[C@H](N)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)[O-] ZINC000026650122 561808155 /nfs/dbraw/zinc/80/81/55/561808155.db2.gz NFKCSPGOCJJZES-IUCIOQMXSA-N 0 3 573.695 -0.114 1 0 KBAFHN CC(C)[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-] ZINC000026656931 561809493 /nfs/dbraw/zinc/80/94/93/561809493.db2.gz SKPGIIHRBIYZJE-IUCIOQMXSA-N 0 3 573.695 -0.114 1 0 KBAFHN CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNS(=O)(=O)CCNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O ZINC000026822178 561821324 /nfs/dbraw/zinc/82/13/24/561821324.db2.gz RHNKXSASVMRTEA-HJOGWXRNSA-N 0 3 604.730 -0.959 1 0 KBAFHN COc1ccc(Cn2c(=O)ccn([C@@H]3O[C@@H]([C@H](O)[C@H](NCCCNC(=O)[C@H](N)CC(C)C)C(=O)OC(C)(C)C)[C@@H](O)[C@H]3O)c2=O)cc1 ZINC000027074505 561834019 /nfs/dbraw/zinc/83/40/19/561834019.db2.gz GBWUIAXBZNFBGW-AVIUASQQSA-N 0 3 663.769 -0.773 1 0 KBAFHN COc1ccc(Cn2c(=O)ccn([C@@H]3O[C@H]([C@H](O)[C@H](NCCCNC(=O)[C@H](N)CC(C)C)C(=O)OC(C)(C)C)[C@@H](O)[C@H]3O)c2=O)cc1 ZINC000027074512 561834008 /nfs/dbraw/zinc/83/40/08/561834008.db2.gz GBWUIAXBZNFBGW-WCMRHHCASA-N 0 3 663.769 -0.773 1 0 KBAFHN CC(C)OC(=O)c1ccccc1CS(=O)(=O)[N-][C@H]1CCCCN(CC(=O)N[C@H]2CCCN(C(N)=[NH2+])[C@@H]2O)C1=O ZINC000027194642 561844099 /nfs/dbraw/zinc/84/40/99/561844099.db2.gz HBXGGCPENRAIDU-SXWKCWPCSA-N 0 3 566.681 -0.155 1 0 KBAFHN CC(C)OC(=O)c1ccccc1CS(=O)(=O)[N-][C@H]1CCCCN(CC(=O)N[C@H]2CCCN(C(N)=[NH2+])[C@H]2O)C1=O ZINC000027194648 561844095 /nfs/dbraw/zinc/84/40/95/561844095.db2.gz HBXGGCPENRAIDU-JTAQYXEDSA-N 0 3 566.681 -0.155 1 0 KBAFHN CCCOC(=O)c1ccccc1CS(=O)(=O)[N-][C@H]1CCCCN(CC(=O)N[C@H]2CCCN(C(N)=[NH2+])[C@@H]2O)C1=O ZINC000027200460 561845068 /nfs/dbraw/zinc/84/50/68/561845068.db2.gz WVANINVYBRHJAG-SXWKCWPCSA-N 0 3 566.681 -0.154 1 0 KBAFHN CCCOC(=O)c1ccccc1CS(=O)(=O)[N-][C@H]1CCCCN(CC(=O)N[C@H]2CCCN(C(N)=[NH2+])[C@H]2O)C1=O ZINC000027200466 561845042 /nfs/dbraw/zinc/84/50/42/561845042.db2.gz WVANINVYBRHJAG-JTAQYXEDSA-N 0 3 566.681 -0.154 1 0 KBAFHN COC(=O)c1ccccc1CS(=O)(=O)[N-][C@H]1CCCCN(CC(=O)N[C@H]2CCCN(C(N)=[NH2+])[C@@H]2O)C1=O ZINC000027205944 561845931 /nfs/dbraw/zinc/84/59/31/561845931.db2.gz CSNUWINOCPJKME-BBTUJRGHSA-N 0 3 538.627 -0.934 1 0 KBAFHN COC(=O)c1ccccc1CS(=O)(=O)[N-][C@H]1CCCCN(CC(=O)N[C@H]2CCCN(C(N)=[NH2+])[C@H]2O)C1=O ZINC000027205950 561845944 /nfs/dbraw/zinc/84/59/44/561845944.db2.gz CSNUWINOCPJKME-WFXMLNOXSA-N 0 3 538.627 -0.934 1 0 KBAFHN COC(=O)c1ccccc1CS(=O)(=O)[N-][C@H]1CCCCN(CC(=O)N[C@H]2CCC[C@@H](C(N)=[NH2+])[C@@H]2O)C1=O ZINC000027520777 561863791 /nfs/dbraw/zinc/86/37/91/561863791.db2.gz OGPZZSRTWGPAJE-JKBKZWBZSA-N 0 3 537.639 -0.145 1 0 KBAFHN COC(=O)c1ccccc1CS(=O)(=O)[N-][C@H]1CCCCN(CC(=O)N[C@H]2CCC[C@H](C(N)=[NH2+])[C@@H]2O)C1=O ZINC000027520778 561863787 /nfs/dbraw/zinc/86/37/87/561863787.db2.gz OGPZZSRTWGPAJE-IWFBPKFRSA-N 0 3 537.639 -0.145 1 0 KBAFHN CC[C@H](C)[C@H](NC(=O)[C@H]1CCCN1C(=O)CNC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](N)C(C)C)C(=O)NCc1ccccc1 ZINC000027562468 561870975 /nfs/dbraw/zinc/87/09/75/561870975.db2.gz VQGQHRLYXULVQP-IBLGPQJPSA-N 0 3 681.839 -0.121 1 0 KBAFHN CC[C@H](C)[C@H](NC(=O)[C@H]1CCCN1C(=O)CNC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](N)C(C)C)C(=O)NCc1ccccc1 ZINC000027562468 561870973 /nfs/dbraw/zinc/87/09/73/561870973.db2.gz VQGQHRLYXULVQP-IBLGPQJPSA-N 0 3 681.839 -0.121 1 0 KBAFHN CN(C)CCNC(=O)c1nc(NC(=O)c2nc(NC(=O)CCCNC(=O)c3nc(NC=O)cn3C)cn2C)cn1C ZINC000027884205 561889346 /nfs/dbraw/zinc/88/93/46/561889346.db2.gz DTKJCRGREMORNU-UHFFFAOYSA-N 0 3 570.615 -0.852 1 0 KBAFHN CC(C)[C@H](NC[C@H](CC(N)=O)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)OCc1ccccc1 ZINC000028018482 561897837 /nfs/dbraw/zinc/89/78/37/561897837.db2.gz ZRNYLRUGIKAULR-HNRCJHGASA-N 0 3 612.728 -0.744 1 0 KBAFHN CC(C)[C@@H](CN[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)OCc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CO ZINC000028090071 561899811 /nfs/dbraw/zinc/89/98/11/561899811.db2.gz DJWDTBYXNSNJNS-KLSDWBHSSA-N 0 3 612.728 -0.744 1 0 KBAFHN CC(C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)CCC(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)OCc1ccccc1 ZINC000028090078 561899803 /nfs/dbraw/zinc/89/98/03/561899803.db2.gz FRLQEUMXNASERI-OSIQOQRZSA-N 0 3 639.754 -0.513 1 0 KBAFHN CC(C)[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)OCc1ccccc1 ZINC000028099832 561901358 /nfs/dbraw/zinc/90/13/58/561901358.db2.gz QLJRPWWYJIGTIM-OZDPOCAXSA-N 0 3 649.749 -0.127 1 0 KBAFHN CNCC(=O)NC[C@H]1O[C@@H](n2cnc3c2ncnc3NCc2ccc(N)c(I)c2)[C@H](O)[C@@H]1O ZINC000028115217 561903672 /nfs/dbraw/zinc/90/36/72/561903672.db2.gz MMPIAYILYIQDTG-AEVYOOLXSA-N 0 3 568.376 -0.420 1 0 KBAFHN NC[C@H]1O[C@@H](O[C@@H](CNc2ccc(Oc3ccccc3)cc2)[C@@H]2C[C@@H](O)[C@H](n3ccc(=O)[nH]c3=O)O2)[C@H](O)[C@@H]1O ZINC000028226367 561908044 /nfs/dbraw/zinc/90/80/44/561908044.db2.gz BWAFXPQLJMQJAX-CGJGWCQRSA-N 0 3 556.572 -0.120 1 0 KBAFHN NC[C@H]1O[C@@H](O[C@@H](CNC(=O)c2ccc(-c3ccccc3)cc2)[C@@H]2C[C@@H](O)[C@H](n3ccc(=O)[nH]c3=O)O2)[C@H](O)[C@@H]1O ZINC000028226633 561908197 /nfs/dbraw/zinc/90/81/97/561908197.db2.gz ITUHTEDQKIWPFO-NGGDQPKYSA-N 0 3 568.583 -0.927 1 0 KBAFHN NC[C@H]1O[C@@H](O[C@@H](CNC(=O)c2ccc(C3CCCCC3)cc2)[C@@H]2C[C@@H](O)[C@H](n3ccc(=O)[nH]c3=O)O2)[C@H](O)[C@@H]1O ZINC000028227028 561908175 /nfs/dbraw/zinc/90/81/75/561908175.db2.gz DZQMCLGCAJEOIP-NGGDQPKYSA-N 0 3 574.631 -0.547 1 0 KBAFHN NC[C@H]1O[C@@H](O[C@@H](CNC(=O)Cc2ccc(-c3ccccc3)cc2)[C@@H]2C[C@@H](O)[C@H](n3ccc(=O)[nH]c3=O)O2)[C@H](O)[C@@H]1O ZINC000028227069 561908301 /nfs/dbraw/zinc/90/83/01/561908301.db2.gz ZCGWQDCOISUWLU-RKHFABGHSA-N 0 3 582.610 -0.999 1 0 KBAFHN NC[C@H]1O[C@@H](O[C@@H](CNC(=O)c2cccc(Oc3ccccc3)c2)[C@@H]2C[C@@H](O)[C@H](n3ccc(=O)[nH]c3=O)O2)[C@H](O)[C@@H]1O ZINC000028228094 561908491 /nfs/dbraw/zinc/90/84/91/561908491.db2.gz WBZJVQCPQBHRKY-NGGDQPKYSA-N 0 3 584.582 -0.802 1 0 KBAFHN NC[C@H]1O[C@@H](O[C@@H](CNC(=O)c2ccc(Oc3ccccc3)cc2)[C@@H]2C[C@@H](O)[C@H](n3ccc(=O)[nH]c3=O)O2)[C@H](O)[C@@H]1O ZINC000028228778 561908631 /nfs/dbraw/zinc/90/86/31/561908631.db2.gz KRAFNDPYRZERBU-NGGDQPKYSA-N 0 3 584.582 -0.802 1 0 KBAFHN NC[C@H]1O[C@@H](O[C@@H](CNC(=O)Nc2ccc(Oc3ccccc3)cc2)[C@@H]2C[C@@H](O)[C@H](n3ccc(=O)[nH]c3=O)O2)[C@H](O)[C@@H]1O ZINC000028229438 561908862 /nfs/dbraw/zinc/90/88/62/561908862.db2.gz MMHYVYPKBXGLDH-CGJGWCQRSA-N 0 3 599.597 -0.410 1 0 KBAFHN NC[C@H]1O[C@@H](O[C@@H](CNC(=O)Nc2ccc(C3CCCCC3)cc2)[C@@H]2C[C@@H](O)[C@H](n3ccc(=O)[nH]c3=O)O2)[C@H](O)[C@@H]1O ZINC000028229443 561908836 /nfs/dbraw/zinc/90/88/36/561908836.db2.gz VPRUYRHUFOOVRY-CGJGWCQRSA-N 0 3 589.646 -0.155 1 0 KBAFHN NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1 ZINC000028713967 561954198 /nfs/dbraw/zinc/95/41/98/561954198.db2.gz KEGNDIMOQVJQTF-QORCZRPOSA-N 0 3 561.643 -0.084 1 0 KBAFHN NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1 ZINC000028713967 561954196 /nfs/dbraw/zinc/95/41/96/561954196.db2.gz KEGNDIMOQVJQTF-QORCZRPOSA-N 0 3 561.643 -0.084 1 0 KBAFHN CN(C)c1cccc2c1cccc2S(=O)(=O)NCCCCCC(=O)NC[C@H]1N[C@H](CO)[C@H](O)[C@@H]1O ZINC000028763508 561958672 /nfs/dbraw/zinc/95/86/72/561958672.db2.gz BPGCXGNVVKXISM-XUFREYRYSA-N 0 3 508.641 -0.085 1 0 KBAFHN CN(C)c1cccc2c1cccc2S(=O)(=O)NCCCCCC(=O)NC[C@H]1N[C@H](CO)[C@H](O)[C@H]1O ZINC000028763511 581099881 /nfs/dbraw/zinc/09/98/81/581099881.db2.gz BPGCXGNVVKXISM-VSQYNUGQSA-N 0 3 508.641 -0.085 1 0 KBAFHN CN[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O ZINC000028863089 561972067 /nfs/dbraw/zinc/97/20/67/561972067.db2.gz JGYBUXQVWOVQDV-BNCSLUSBSA-N 0 3 623.755 -0.609 1 0 KBAFHN Cn1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)Cn4cc(F)c(=O)[n-]c4=O)cn3C)cn2C)cc1C(=O)NCCC(N)=[NH2+] ZINC000028964007 561984606 /nfs/dbraw/zinc/98/46/06/561984606.db2.gz ZZLRWZKHLWMUOJ-UHFFFAOYSA-N 0 3 623.606 -0.110 1 0 KBAFHN CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1CCCC(=O)NCCS(=O)(=O)CCO ZINC000029049298 561993984 /nfs/dbraw/zinc/99/39/84/561993984.db2.gz 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