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(/C=C/c1ccccc1[O-])c1ccc(NC(=O)CSc2nc3ccccc3[nH]2)cc1 ZINC000098082504 563200568 /nfs/dbraw/zinc/20/05/68/563200568.db2.gz UMYCZHGWOWCOSW-SDNWHVSQSA-N -1 3 429.501 4.895 1 30 IJEFHM C=C(C)[C@@H](CCC(C)(C)O)Cc1c([O-])cc(O)c2c1O[C@H](c1ccc(O)cc1O)CC2=O ZINC000038840805 563098403 /nfs/dbraw/zinc/09/84/03/563098403.db2.gz PFTQIVMILQKDQN-FPTDNZKUSA-N -1 3 442.508 4.501 1 30 IJEFHM C=C(C)[C@H](CCC(C)(C)O)Cc1c([O-])cc(O)c2c1O[C@H](c1ccc(O)cc1O)CC2=O ZINC000040380014 291386599 /nfs/dbraw/zinc/38/65/99/291386599.db2.gz PFTQIVMILQKDQN-PEBXRYMYSA-N -1 3 442.508 4.501 1 30 biogenic,in-vitro IJEFHM C=CCn1c(CN2c3ccccc3N=C3[N-]C(=O)c4ccccc4N=C32)nc2ccccc21 ZINC000095559534 563182011 /nfs/dbraw/zinc/18/20/11/563182011.db2.gz UZAYWCIBUBUIMD-UHFFFAOYSA-N -1 3 432.487 4.746 1 30 IJEFHM N#Cc1c(=O)[n-]c(-c2ccccc2[O-])cc1-c1cccc(NC(=O)CC[NH+]2CCCCC2)c1 ZINC000013488196 562989660 /nfs/dbraw/zinc/98/96/60/562989660.db2.gz MKFWAPVZUORWHA-UHFFFAOYSA-N -1 3 442.519 4.513 1 30 IJEFHM CCOC(=O)c1cccc(-c2noc([C@H](CCCC3CCCCC3)CC(=O)N[O-])n2)c1 ZINC000028701788 563061430 /nfs/dbraw/zinc/06/14/30/563061430.db2.gz UIJRLXLOQCHECQ-GOSISDBHSA-N -1 3 429.517 4.643 1 30 IJEFHM O=C(OCC#CCSc1nnc(-c2cc3ccccc3cc2[O-])o1)c1ccc(F)cc1 ZINC000036381527 563093789 /nfs/dbraw/zinc/09/37/89/563093789.db2.gz BPYNYTPTTQIJNK-UHFFFAOYSA-N -1 3 434.448 4.687 1 30 IJEFHM CSc1ccc(/C=C(/C(=O)NCCCCCCC(=O)N[O-])c2ccc(F)cc2)cc1 ZINC000096167590 563195177 /nfs/dbraw/zinc/19/51/77/563195177.db2.gz UWOLQCFZNNRZKN-LTGZKZEYSA-N -1 3 430.545 4.660 1 30 IJEFHM COc1cc(Nc2cncc(Oc3ccc4c(c3)CCC/C4=N\[O-])n2)cc(OC)c1OC ZINC000040937614 563113023 /nfs/dbraw/zinc/11/30/23/563113023.db2.gz AKOGDKUGIDCVSD-OVVQPSECSA-N -1 3 436.468 4.553 1 30 IJEFHM N#Cc1c(-c2ccc(Br)cc2)nc(=S)[n-]c1NN=Cc1ccc(F)cc1 ZINC000096933717 563199130 /nfs/dbraw/zinc/19/91/30/563199130.db2.gz BDCLBRNQZSFNGW-LSHDLFTRSA-N -1 3 428.290 4.652 1 30 IJEFHM COc1ccc2c(c1)c1c3c(c4c5ccccc5n(C)c4c1n2CCCC#N)C(=O)[N-]C3=O ZINC000027710095 563045526 /nfs/dbraw/zinc/04/55/26/563045526.db2.gz RMOMQQHEVARJNN-UHFFFAOYSA-N -1 3 436.471 4.635 1 30 IJEFHM CN(CCCCc1ccccc1)C(=O)[C@@H](Cc1cccc(Oc2ccccc2)c1)C(=O)N[O-] ZINC000035275538 563089839 /nfs/dbraw/zinc/08/98/39/563089839.db2.gz BABMIAMYBVFLMS-VWLOTQADSA-N -1 3 446.547 4.624 1 30 IJEFHM O=C([O-])[C@@H]1CCCN(CCN/N=C/c2ccccc2-c2ccccc2-c2ccccc2)C1 ZINC000095595154 563191290 /nfs/dbraw/zinc/19/12/90/563191290.db2.gz OHSXMGUTKUWAOC-TWDAMHRMSA-N -1 3 427.548 4.741 1 30 IJEFHM COc1cc(/C=N/c2c(C#N)c3n(c2C(=O)Nc2ccc(Cl)cc2)CCC3)ccc1[O-] ZINC000045302407 563129450 /nfs/dbraw/zinc/12/94/50/563129450.db2.gz FESKDUJQTSFXDP-LGJNPRDNSA-N -1 3 434.883 4.676 1 30 IJEFHM [O-]c1ccccc1C1N=NC(=S)N1N=Cc1ccc(-c2ccc(Br)cc2)o1 ZINC000017198293 563021659 /nfs/dbraw/zinc/02/16/59/563021659.db2.gz HNPKTCWODGCKHV-SRZZPIQSSA-N -1 3 441.310 4.844 1 30 IJEFHM C=C(C)[C@H](CCC(C)(C)O)Cc1c([O-])cc(O)c2c1O[C@H](c1ccccc1O)CC2=O ZINC000040423253 291386597 /nfs/dbraw/zinc/38/65/97/291386597.db2.gz PMFICSJNAUBMIQ-QRQCRPRQSA-N -1 3 426.509 4.796 1 30 biogenic,in-vitro IJEFHM O=C(CCCCC[C@H](OCc1ccc(C(F)(F)F)cc1)C(=O)Nc1ccccc1)N[O-] ZINC000028956692 563070334 /nfs/dbraw/zinc/07/03/34/563070334.db2.gz CBIANVGXIGULEA-IBGZPJMESA-N -1 3 438.446 4.685 1 30 IJEFHM CCCCCCCCCCCCO[C@H](c1ccc([N+](=O)[O-])cc1)c1c[nH]c(=O)[n-]c1=O ZINC000043589895 563120927 /nfs/dbraw/zinc/12/09/27/563120927.db2.gz ORCKHLQSMCLODG-OAQYLSRUSA-N -1 3 431.533 4.998 1 30 IJEFHM COc1ccc(C=NNc2[n-]c(=S)nc(-c3ccc(Br)cc3)c2C#N)cc1 ZINC000096932374 563198793 /nfs/dbraw/zinc/19/87/93/563198793.db2.gz YVFJOALXZVVGSN-SSDVNMTOSA-N -1 3 440.326 4.521 1 30 IJEFHM CN(Cc1ccc(S(=O)(=O)c2ccccc2)cc1)c1ccc2c3c(cccc31)/C(=N/[O-])N2 ZINC000013450125 562987235 /nfs/dbraw/zinc/98/72/35/562987235.db2.gz UDFDMPQNFLJPJG-UHFFFAOYSA-N -1 3 443.528 4.870 1 30 IJEFHM CCCCCCCC[N+](C)(C)Cc1cc([O-])c2c(c1)C(=O)c1cc(OC)cc([O-])c1C2=O ZINC000095560379 563182161 /nfs/dbraw/zinc/18/21/61/563182161.db2.gz ZTCCOJFSLSTQBW-UHFFFAOYSA-O -1 3 440.560 4.819 1 30 IJEFHM CSc1ccc(/C=C(/C(=O)NCCCCCC(=O)N[O-])c2ccccc2Cl)cc1 ZINC000059260272 563146461 /nfs/dbraw/zinc/14/64/61/563146461.db2.gz KDMAIKWJAWTIIF-XDJHFCHBSA-N -1 3 432.973 4.785 1 30 IJEFHM O=C([N-]CCCNc1ccnc2cc(Cl)ccc21)C(F)(F)C(F)(F)C(F)(F)F ZINC000040861958 563108197 /nfs/dbraw/zinc/10/81/97/563108197.db2.gz ZWESFCWDLRMKOS-UHFFFAOYSA-N -1 3 431.739 4.639 1 30 IJEFHM N#Cc1ccccc1[C@@H](NC(=O)COc1ccccc1)c1cc(Cl)c2cccnc2c1[O-] ZINC000040919269 563112128 /nfs/dbraw/zinc/11/21/28/563112128.db2.gz SSFHDASIYWLNDS-HSZRJFAPSA-N -1 3 443.890 4.750 1 30 IJEFHM COc1cc(CN=Nc2nc(-c3ccc(Cl)cc3)cs2)cc(Br)c1[O-] ZINC000044965540 563122227 /nfs/dbraw/zinc/12/22/27/563122227.db2.gz JXWCVHWRPIREDC-DNTJNYDQSA-N -1 3 438.734 4.808 1 30 IJEFHM COc1cc(OC)c(C(=O)/C=C/c2ccccc2Br)c([O-])c1CN1CCCC1 ZINC000045351395 563132329 /nfs/dbraw/zinc/13/23/29/563132329.db2.gz ZQVXFOJIDRDRKH-MDZDMXLPSA-N -1 3 446.341 4.664 1 30 IJEFHM CCCOc1ccc(/C=N/NC2=N[C@H](c3ccccc3O)CC(c3ccccc3)=N2)c([O-])c1 ZINC000049946825 563140731 /nfs/dbraw/zinc/14/07/31/563140731.db2.gz JEBPYATXZHABCX-PKNRUHJYSA-N -1 3 442.519 4.800 1 30 IJEFHM O=C([O-])C(O)=CC(=O)C1(Cc2ccc(Cl)cc2)CCN(Cc2ccc(Cl)cc2)CC1 ZINC000003952651 562939862 /nfs/dbraw/zinc/93/98/62/562939862.db2.gz HJGKFMWWLXXTPM-MOSHPQCFSA-N -1 3 448.346 4.914 1 30 IJEFHM COc1cc2ncnc(N[C@@H](C)c3ccccc3)c2cc1OCCCCCCC(=O)N[O-] ZINC000045366816 563133089 /nfs/dbraw/zinc/13/30/89/563133089.db2.gz VPPDBLLRRNCUSU-KRWDZBQOSA-N -1 3 438.528 4.646 1 30 IJEFHM COc1cc(/C=C/C(=O)c2ccccc2)ccc1OCc1nnc(-c2ccccc2[O-])o1 ZINC000066252469 563160190 /nfs/dbraw/zinc/16/01/90/563160190.db2.gz BBZXWJHUTRSUDN-ACCUITESSA-N -1 3 428.444 4.926 1 30 IJEFHM O=C([O-])[C@H]1CCCN(CCN/N=C/c2ccccc2-c2ccccc2-c2ccccc2)C1 ZINC000095595153 563191300 /nfs/dbraw/zinc/19/13/00/563191300.db2.gz OHSXMGUTKUWAOC-LNVYCVNDSA-N -1 3 427.548 4.741 1 30 IJEFHM O=C([O-])[C@@H]1CCCN(CCON=C2c3cc(Cl)ccc3CCc3ccc(Cl)cc32)C1 ZINC000013863082 563013160 /nfs/dbraw/zinc/01/31/60/563013160.db2.gz NEJKSVFHSYFMSY-QGZVFWFLSA-N -1 3 447.362 4.658 1 30 IJEFHM CN(CCCCc1ccccc1)C(=O)[C@H](Cc1cccc(Oc2ccccc2)c1)C(=O)N[O-] ZINC000035275542 563089837 /nfs/dbraw/zinc/08/98/37/563089837.db2.gz BABMIAMYBVFLMS-RUZDIDTESA-N -1 3 446.547 4.624 1 30 IJEFHM Cn1cncc1[C@@H](OCc1ccc(C#N)cc1C#Cc1cccc([O-])c1)c1ccc(C#N)cc1 ZINC000013554072 562993065 /nfs/dbraw/zinc/99/30/65/562993065.db2.gz RFDWGJYINANKTJ-NDEPHWFRSA-N -1 3 444.494 4.575 1 30 IJEFHM COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCCCC(=O)N[O-] ZINC000045358974 563132883 /nfs/dbraw/zinc/13/28/83/563132883.db2.gz CADRLZXVKIQPSG-UHFFFAOYSA-N -1 3 448.882 4.619 1 30 IJEFHM Cc1ccsc1/C(=N/OCCN1CCC[C@@H](C(=O)[O-])C1)c1ccc(Cl)cc1Cl ZINC000013799998 563007720 /nfs/dbraw/zinc/00/77/20/563007720.db2.gz BPGDHEBMTPGQRT-CGUCZKFASA-N -1 3 441.380 4.929 1 30 IJEFHM COc1ccc(-n2nc(C#CCN([O-])C(=O)c3ccccc3)cc2-c2ccc(C)cc2)cc1 ZINC000028020943 563050122 /nfs/dbraw/zinc/05/01/22/563050122.db2.gz QUQGRRKQWCNRLX-UHFFFAOYSA-N -1 3 437.499 4.739 1 30 IJEFHM CC(C)C[C@H](CC(=O)N[O-])C(=O)N[C@@H](CC(C)C)c1nc2cc(Cl)c(Cl)cc2[nH]1 ZINC000029389175 563078909 /nfs/dbraw/zinc/07/89/09/563078909.db2.gz YZOKWMYHTLQIDP-PXAZEXFGSA-N -1 3 443.375 4.631 1 30 IJEFHM [O-]/N=C(\NCc1c(F)cccc1F)c1cccnc1Oc1c(F)c(F)cc(F)c1F ZINC000072102772 563162789 /nfs/dbraw/zinc/16/27/89/563162789.db2.gz SHEIXJXOZOATBQ-UHFFFAOYSA-N -1 3 427.304 4.634 1 30 IJEFHM CCOC(=O)c1ccc(-c2noc([C@H](CCCC3CCCCC3)CC(=O)N[O-])n2)cc1 ZINC000028701780 563061388 /nfs/dbraw/zinc/06/13/88/563061388.db2.gz XGKFVXQNSHFPNO-LJQANCHMSA-N -1 3 429.517 4.643 1 30 IJEFHM C#CCc1c([O-])cc(/C=C/c2cc3c(c(OC)c2)O[C@]2(C)CC[C@@H](O)C(C)(C)[C@H]2C3)cc1O ZINC000045372786 563133534 /nfs/dbraw/zinc/13/35/34/563133534.db2.gz RQPZMGVXRCJPRD-RSOHHRNFSA-N -1 3 448.559 4.943 1 30 IJEFHM COc1ccc(/C=C(\C(=O)c2cc(OC)c(OC)c(OC)c2)c2ccccc2[O-])cc1O ZINC000064261560 563152527 /nfs/dbraw/zinc/15/25/27/563152527.db2.gz QFXDZJSWQJREBO-WQRHYEAKSA-N -1 3 436.460 4.556 1 30 IJEFHM CC(C)(c1ccc(NC(=O)c2nc(C#N)c[n-]2)c(C2=CCC(C)(C)CC2)c1)N1CCOCC1 ZINC000098052875 563200421 /nfs/dbraw/zinc/20/04/21/563200421.db2.gz BPOAALXUMAXZIT-UHFFFAOYSA-N -1 3 447.583 4.694 1 30 IJEFHM Cn1cncc1[C@H](OCc1ccc(C#N)cc1C#Cc1cccc([O-])c1)c1ccc(C#N)cc1 ZINC000013554073 562993074 /nfs/dbraw/zinc/99/30/74/562993074.db2.gz RFDWGJYINANKTJ-MUUNZHRXSA-N -1 3 444.494 4.575 1 30 IJEFHM O=C(CCCCC[C@@H](OCc1ccc(C(F)(F)F)cc1)C(=O)Nc1ccccc1)N[O-] ZINC000028956690 563070350 /nfs/dbraw/zinc/07/03/50/563070350.db2.gz CBIANVGXIGULEA-LJQANCHMSA-N -1 3 438.446 4.685 1 30 IJEFHM N#CCCN1CCC(c2ccc(NC(=O)c3nc(C#N)c[n-]3)c(C3=CCCCC3)c2)CC1 ZINC000095577865 563186479 /nfs/dbraw/zinc/18/64/79/563186479.db2.gz NCGAWJMJSZBSLI-UHFFFAOYSA-N -1 3 428.540 4.584 1 30 IJEFHM CCCCc1nc(-n2cccc2)c(C#N)n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000013832351 563011261 /nfs/dbraw/zinc/01/12/61/563011261.db2.gz DJNJEDWZHSSVAJ-UHFFFAOYSA-N -1 3 448.534 4.783 1 30 IJEFHM CCCCc1nc(-n2cccc2)c(C#N)n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000013832351 563011262 /nfs/dbraw/zinc/01/12/62/563011262.db2.gz DJNJEDWZHSSVAJ-UHFFFAOYSA-N -1 3 448.534 4.783 1 30 IJEFHM O=C(Cc1cn(-c2cccc(C(F)(F)F)c2)nc1-c1ccc(Cl)c(Cl)c1)N[O-] ZINC000026579082 563034125 /nfs/dbraw/zinc/03/41/25/563034125.db2.gz RQIQFTZXYLTNAK-UHFFFAOYSA-N -1 3 430.213 4.913 1 30 IJEFHM C=C(C[C@H](c1ccc(O)cc1)c1c(C)c(-c2cc(OC)cc(=O)o2)c([O-])cc1O)OCC ZINC000028570609 563059071 /nfs/dbraw/zinc/05/90/71/563059071.db2.gz ILEJZSIVWGEINV-LJQANCHMSA-N -1 3 438.476 4.813 1 30 IJEFHM CCCCCCCCOc1ccc(C[NH2+]CCCP(=O)([O-])[O-])cc1Br ZINC000036178272 563091581 /nfs/dbraw/zinc/09/15/81/563091581.db2.gz SQBXAXYMXPCNON-UHFFFAOYSA-N -1 3 436.327 4.846 1 30 IJEFHM C=CCc1cc(Cl)cc(-c2c3cc(C(F)(F)F)ccc3n(C)c(=O)c2CCO)c1[O-] ZINC000035259909 563089653 /nfs/dbraw/zinc/08/96/53/563089653.db2.gz GDIMORZTBARRSZ-UHFFFAOYSA-N -1 3 437.845 4.847 1 30 IJEFHM N#Cc1ccccc1[C@H](NC(=O)COc1ccccc1)c1cc(Cl)c2cccnc2c1[O-] ZINC000040919268 563112146 /nfs/dbraw/zinc/11/21/46/563112146.db2.gz SSFHDASIYWLNDS-QHCPKHFHSA-N -1 3 443.890 4.750 1 30 IJEFHM COc1cc(OC)c(C(=O)/C=C/c2cccc(Br)c2)c([O-])c1CN1CCCC1 ZINC000045354718 563132544 /nfs/dbraw/zinc/13/25/44/563132544.db2.gz BXEJLZDALODZPJ-CMDGGOBGSA-N -1 3 446.341 4.664 1 30 IJEFHM COc1ccc(/C=C/C(=O)c2ccc(NC(=O)COc3ccc(/C(C)=N\[O-])cc3)cc2)cc1 ZINC000073199553 563170247 /nfs/dbraw/zinc/17/02/47/563170247.db2.gz KUVICBYSQVDGCK-YXBKOPHLSA-N -1 3 444.487 4.807 1 30 IJEFHM O=C([O-])[C@H]1CCCN(CCN/N=C/c2ccccc2-c2cccc(-c3ccccc3)c2)C1 ZINC000095594290 563190958 /nfs/dbraw/zinc/19/09/58/563190958.db2.gz NHTIPGPAQDNHBN-CSLYNHGHSA-N -1 3 427.548 4.741 1 30 IJEFHM N#Cc1c(-c2ccc(F)cc2)nc(=S)[n-]c1NN=Cc1ccc(Br)cc1 ZINC000096932743 563198865 /nfs/dbraw/zinc/19/88/65/563198865.db2.gz VDNUSUBMMXRIGT-LSHDLFTRSA-N -1 3 428.290 4.652 1 30 IJEFHM COc1ccc(/C=C(/C(=O)c2cc(OC)c(OC)c(OC)c2)c2ccccc2[O-])cc1F ZINC000045351368 563132294 /nfs/dbraw/zinc/13/22/94/563132294.db2.gz FTXOKDWLKYWUBG-WOJGMQOQSA-N -1 3 438.451 4.989 1 30 IJEFHM CCCOc1ccc(/C=N/NC2=N[C@@H](c3ccccc3O)CC(c3ccccc3)=N2)c([O-])c1 ZINC000049946826 563140736 /nfs/dbraw/zinc/14/07/36/563140736.db2.gz JEBPYATXZHABCX-RQFMOZSRSA-N -1 3 442.519 4.800 1 30 IJEFHM O=C([O-])[C@@H]1CCCN(CCN/N=C/c2ccccc2-c2cccc(-c3ccccc3)c2)C1 ZINC000095594291 563190966 /nfs/dbraw/zinc/19/09/66/563190966.db2.gz NHTIPGPAQDNHBN-LBYSXPAKSA-N -1 3 427.548 4.741 1 30 IJEFHM CCCCCCCCCCCCO[C@@H](c1ccc([N+](=O)[O-])cc1)c1c[nH]c(=O)[n-]c1=O ZINC000043589894 563120952 /nfs/dbraw/zinc/12/09/52/563120952.db2.gz ORCKHLQSMCLODG-NRFANRHFSA-N -1 3 431.533 4.998 1 30 IJEFHM COc1ccc(/C=C(/C(=O)c2cc(OC)c(OC)c(OC)c2)c2ccccc2[O-])cc1O ZINC000045351799 563132315 /nfs/dbraw/zinc/13/23/15/563132315.db2.gz QFXDZJSWQJREBO-WOJGMQOQSA-N -1 3 436.460 4.556 1 30 IJEFHM C#Cc1cc(CNC(=S)CCc2ccc(C(C)(C)C)cc2)cc(F)c1[N-]S(C)(=O)=O ZINC000036487246 563095650 /nfs/dbraw/zinc/09/56/50/563095650.db2.gz OHBSRDVTDNFMJQ-UHFFFAOYSA-N -1 3 446.613 4.526 1 30 IJEFHM