smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name N=C(N)NS(=O)(=O)c1ccc(NC(=O)c2cccc3c2[nH]c2ccccc2c3=[NH+]Nc2ccc(C(=O)[O-])cc2)cc1 ZINC000005538258 561696066 /nfs/dbraw/zinc/69/60/66/561696066.db2.gz BVTJJZCYSRSDES-UHFFFAOYSA-N 0 1 569.603 3.949 1 10 KHCFMN Cc1cc([N-]S(=O)(=O)c2ccc(Nc3c4ccccc4[nH+]c4c(C(=O)NCCO)cccc34)cc2)no1 ZINC000005729432 561697759 /nfs/dbraw/zinc/69/77/59/561697759.db2.gz WPXNGDFALRIPKY-UHFFFAOYSA-N 0 1 517.567 3.951 1 10 KHCFMN COc1cc2c(c(Oc3cc4c(cc3OC)CCN(C)C4)c1O)[C@@H]([C@H](O)c1ccc(O)c(O)c1)N(C)CC2 ZINC000013375634 571698813 /nfs/dbraw/zinc/69/88/13/571698813.db2.gz AYINLWLMPMZNKE-RRPNLBNLSA-N 0 1 522.598 3.863 1 10 endogenous,in-man KHCFMN CSc1ccc2c(cc1=O)[C@@H](NC(=O)[C@@]13CC[C@@](C)(C(=O)O1)C3(C)C)CCc1cc(O)c(O)c(O)c1-2 ZINC000013779619 561728929 /nfs/dbraw/zinc/72/89/29/561728929.db2.gz ASLSALSNUSHVJR-YWCGKUAGSA-N 0 1 511.596 3.778 1 10 KHCFMN COc1cc2c(c(Oc3cc4c(cc3OC)CCN(C)C4)c1O)[C@H]([C@@H](O)c1ccc(O)c(O)c1)N(C)CC2 ZINC000014858808 571726613 /nfs/dbraw/zinc/72/66/13/571726613.db2.gz AYINLWLMPMZNKE-SXOMAYOGSA-N 0 1 522.598 3.863 1 10 endogenous,in-man KHCFMN COc1cc2c(c(Oc3cc4c(cc3OC)CCN(C)C4)c1O)[C@@H]([C@@H](O)c1ccc(O)c(O)c1)N(C)CC2 ZINC000014858809 571726470 /nfs/dbraw/zinc/72/64/70/571726470.db2.gz AYINLWLMPMZNKE-SVBPBHIXSA-N 0 1 522.598 3.863 1 10 endogenous,in-man KHCFMN COC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCN(c3ccc(OC)cc3C)CC2)[C@@H]1c1ccc(F)c(F)c1 ZINC000027527199 561866718 /nfs/dbraw/zinc/86/67/18/561866718.db2.gz VYEWPTHCXXZXSS-AREMUKBSSA-N 0 1 571.625 3.717 1 10 KHCFMN COC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCN(c3ccc(OC)cc3C)CC2)[C@H]1c1ccc(F)c(F)c1 ZINC000027527200 561866739 /nfs/dbraw/zinc/86/67/39/561866739.db2.gz VYEWPTHCXXZXSS-SANMLTNESA-N 0 1 571.625 3.717 1 10 KHCFMN CS(=O)(=O)[N-]c1cc([C@@H](O)C[NH2+]C2CCN(c3ccc(/C=C4\SC(N5CCCCC5)=NC4=O)cc3)CC2)ccc1O ZINC000028092360 561900108 /nfs/dbraw/zinc/90/01/08/561900108.db2.gz IGWMNIQFTONRGL-MODQRLIRSA-N 0 1 599.779 3.512 1 10 KHCFMN COCCOc1ccc(N2CCN(Cc3cccc(-c4cc5nc(-c6ccco6)nn5c(N)n4)c3)CC2)cc1OC ZINC000028119659 561904334 /nfs/dbraw/zinc/90/43/34/561904334.db2.gz FWIJIHFRTMRDGR-UHFFFAOYSA-N 0 1 555.639 3.990 1 10 KHCFMN CC(C)C[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)NC(C)(C)C)c1ccc(N2CCN(C)CC2)cc1 ZINC000028524518 561930884 /nfs/dbraw/zinc/93/08/84/561930884.db2.gz ZHVLUANHYSPVLM-IDZRBWSNSA-N 0 1 573.782 3.551 1 10 KHCFMN CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](CC1CCCCC1)[C@H](O)CN=[N+]=[N-] ZINC000028769085 561960652 /nfs/dbraw/zinc/96/06/52/561960652.db2.gz YWPUXEZQYIFNID-KEVKATSASA-N 0 1 596.733 3.699 1 10 KHCFMN CCCCCSCC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@@H]2C[C@H](NC(=O)C(F)(F)F)[C@@H](O)[C@@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O ZINC000029306799 562011660 /nfs/dbraw/zinc/01/16/60/562011660.db2.gz UKSIKDLLCUABFT-LMJMQECFSA-N 0 1 725.735 3.652 1 10 KHCFMN CN(C)c1ccc(CN[C@@H](COCc2ccccc2)C(=O)N2CCC3(CN(S(C)(=O)=O)c4ccccc43)CC2)cc1 ZINC000029487118 562028553 /nfs/dbraw/zinc/02/85/53/562028553.db2.gz RRRWOVLMDWKHLB-LJAQVGFWSA-N 0 1 576.763 3.768 1 10 KHCFMN CN(C)c1ccc(CN[C@H](COCc2ccccc2)C(=O)N2CCC3(CN(S(C)(=O)=O)c4ccccc43)CC2)cc1 ZINC000029487121 562028558 /nfs/dbraw/zinc/02/85/58/562028558.db2.gz RRRWOVLMDWKHLB-GDLZYMKVSA-N 0 1 576.763 3.768 1 10 KHCFMN CSc1ccc2c(cc1=O)[C@@H](NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)CCc1cc(O)c(O)c(O)c1-2 ZINC000029565158 562034162 /nfs/dbraw/zinc/03/41/62/562034162.db2.gz VOGMCBJLCZNBPF-KRWDZBQOSA-N 0 1 525.495 3.786 1 10 KHCFMN CC(C)CNC(=O)[C@](O)(CN=[N+]=[N-])C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C ZINC000029566211 562034444 /nfs/dbraw/zinc/03/44/44/562034444.db2.gz KZMPTUHLGLXWJS-QTFZJSDKSA-N 0 1 739.919 3.593 1 10 KHCFMN COc1ccc([C@@H]2CC(c3c(O)ccc4c(C)cc(=O)oc43)=NN2c2ccc(S(N)(=O)=O)cc2)cc1 ZINC000040413819 562075481 /nfs/dbraw/zinc/07/54/81/562075481.db2.gz SPTKUWNFEPXMQX-QFIPXVFZSA-N 0 1 505.552 3.819 1 10 KHCFMN COc1ccc([C@H]2CC(c3c(O)ccc4c(C)cc(=O)oc43)=NN2c2ccc(S(N)(=O)=O)cc2)cc1 ZINC000040413822 562075445 /nfs/dbraw/zinc/07/54/45/562075445.db2.gz SPTKUWNFEPXMQX-JOCHJYFZSA-N 0 1 505.552 3.819 1 10 KHCFMN CN(C)c1ccc(-c2nc3c(ncc(Br)c3N3CCN(CC(=O)Nc4nccs4)CC3)[nH]2)cc1 ZINC000043170401 562646542 /nfs/dbraw/zinc/64/65/42/562646542.db2.gz CPMOSBBQHLDNNM-UHFFFAOYSA-N 0 1 541.479 3.671 1 10 KHCFMN CN(C)c1ccc(CN2CC[C@@H](N3CC(=O)N4[C@H](Cc5c6ccccc6[nH]c5[C@H]4c4ccc5c(c4)OCO5)C3=O)C2)cc1 ZINC000043195195 562646752 /nfs/dbraw/zinc/64/67/52/562646752.db2.gz AJPXMCFVPYVZCT-CWINVUHXSA-N 0 1 577.685 3.922 1 10 KHCFMN CC[C@@]1(C(=O)NCCN2CCN(C)CC2)OC(=O)c2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2C1CCCCC1 ZINC000044386593 562655942 /nfs/dbraw/zinc/65/59/42/562655942.db2.gz QLJRMZCZKANICZ-MGBGTMOVSA-N 0 1 569.706 3.612 1 10 KHCFMN O=C(NCCCN1CCOCC1)Nc1ccc(S(=O)(=O)Nc2ccccc2C(=O)c2ccccc2)cc1 ZINC000045497824 562662765 /nfs/dbraw/zinc/66/27/65/562662765.db2.gz VATSPSJJUGTJHM-UHFFFAOYSA-N 0 1 522.627 3.562 1 10 KHCFMN CCCCCSCC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@@H]2C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O ZINC000049695230 562670323 /nfs/dbraw/zinc/67/03/23/562670323.db2.gz UKSIKDLLCUABFT-AEWLJSQISA-N 0 1 725.735 3.652 1 10 KHCFMN CC1=C(C(=O)Nc2cccc([N+](=O)[O-])c2)[C@H](c2ccc(O)cc2O)N=C(Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)N1 ZINC000049777700 562680433 /nfs/dbraw/zinc/68/04/33/562680433.db2.gz LTRYGAMGZCOPIN-VWLOTQADSA-N 0 1 616.616 3.622 1 10 KHCFMN CC1=C(C(=O)Nc2cccc([N+](=O)[O-])c2)[C@@H](c2ccc(O)cc2O)N=C(Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)N1 ZINC000049777701 562680428 /nfs/dbraw/zinc/68/04/28/562680428.db2.gz LTRYGAMGZCOPIN-RUZDIDTESA-N 0 1 616.616 3.622 1 10 KHCFMN CN(C)c1ccc(-c2nc3c(ncc(Br)c3N3CCN(CC(=O)Nc4cccnc4)CC3)[nH]2)cc1 ZINC000049778073 562680834 /nfs/dbraw/zinc/68/08/34/562680834.db2.gz TTWPXJKGYHYGKG-UHFFFAOYSA-N 0 1 535.450 3.609 1 10 KHCFMN CN(C)c1ccc(-c2nc3c(ncc(Br)c3N3CCN(S(=O)(=O)c4ccccc4)CC3)[nH]2)cc1 ZINC000049793467 562684854 /nfs/dbraw/zinc/68/48/54/562684854.db2.gz LLNXIEBQULOTRS-UHFFFAOYSA-N 0 1 541.475 3.964 1 10 KHCFMN COCCOc1ccc(N2CCN(Cc3cccc(-c4cc5nc(-c6ccco6)nn5c(N)n4)c3)CC2)cc1 ZINC000053267839 562697015 /nfs/dbraw/zinc/69/70/15/562697015.db2.gz GKKIVFJXCJQEHE-UHFFFAOYSA-N 0 1 525.613 3.981 1 10 KHCFMN Cc1c(C(=O)NCCN2CCN(C)CC2)cc(-c2ccc(-c3ccccc3)cc2)n1-c1ccc(S(N)(=O)=O)cc1 ZINC000064539159 562707494 /nfs/dbraw/zinc/70/74/94/562707494.db2.gz RSQYVFPUSJMCTF-UHFFFAOYSA-N 0 1 557.720 3.744 1 10 KHCFMN CC(C)(Cc1cccc(CC(=O)NCc2cc(Cl)ccc2O)c1)[NH2+]C[C@H](O)c1ccc(O)c([N-]S(C)(=O)=O)c1 ZINC000064564401 562708591 /nfs/dbraw/zinc/70/85/91/562708591.db2.gz PIHHGNUFNUKUEX-SANMLTNESA-N 0 1 576.115 3.626 1 10 KHCFMN Cc1cc(CN2CCN(c3c4[nH]c(-c5ccc(N6CCN(C)CC6)cc5)nc4ncc3Cl)CC2)no1 ZINC000066113021 562712132 /nfs/dbraw/zinc/71/21/32/562712132.db2.gz DRNKFZMXQOCVNA-UHFFFAOYSA-N 0 1 507.042 3.649 1 10 KHCFMN Cc1cc([N-]S(=O)(=O)c2ccc(Nc3c4ccccc4[nH+]c4c(C(=O)N5CCN(CCO)CC5)cccc34)cc2)no1 ZINC000073258588 562737106 /nfs/dbraw/zinc/73/71/06/562737106.db2.gz VCOJUZCFHIIFDT-UHFFFAOYSA-N 0 1 586.674 3.979 1 10 KHCFMN CN1CCN(c2ccc(OC(F)(F)F)c(Nc3nccc(-c4cc(C(N)=O)cn4CCO[C@@H]4CCCCO4)n3)c2)CC1 ZINC000082157734 562740943 /nfs/dbraw/zinc/74/09/43/562740943.db2.gz QSICZEGMHLTDAG-RUZDIDTESA-N 0 1 589.619 3.981 1 10 KHCFMN CN1CCN(c2ccc(OC(F)(F)F)c(Nc3nccc(-c4cc(C(N)=O)cn4CCO[C@H]4CCCCO4)n3)c2)CC1 ZINC000082157737 562740958 /nfs/dbraw/zinc/74/09/58/562740958.db2.gz QSICZEGMHLTDAG-VWLOTQADSA-N 0 1 589.619 3.981 1 10 KHCFMN C/C(CCc1ccnc(N)c1)=C(/CO)C[C@@]12O[C@]1(C(=O)O[C@@H]1CC[C@H](Cc3ccccc3)[C@@H]1O)C(=O)c1ccccc1C2=O ZINC000085592633 291798141 /nfs/dbraw/zinc/79/81/41/291798141.db2.gz LGELGSHBEKBCIO-LRLSWISGSA-N 0 1 596.680 3.808 1 10 biogenic,in-vitro KHCFMN C/C(CCc1ccnc(N)c1)=C(/CO)C[C@@]12O[C@]1(C(=O)O[C@H](CCCO)[C@H](O)CCc1ccccc1)C(=O)c1ccccc1C2=O ZINC000085592641 565148448 /nfs/dbraw/zinc/14/84/48/565148448.db2.gz OIMKEVYIKWGHPF-LDPKCTDOSA-N 0 1 628.722 3.560 1 10 biogenic,in-vitro KHCFMN C/C(CCc1ccnc(N)c1)=C(/CO)C[C@@]12O[C@]1(C(=O)OC1CCCCC1)C(=O)c1ccccc1C2=O ZINC000085592710 560065647 /nfs/dbraw/zinc/06/56/47/560065647.db2.gz UBOJMOFJSIKHMY-RRWUAQBCSA-N 0 1 504.583 3.758 1 10 biogenic,in-vitro KHCFMN CNCOc1cc(CCC(=O)C[C@H](O)CCc2cc(O)c(O)c(OCc3cccc(O)c3)c2)ccc1O ZINC000085625516 291811290 /nfs/dbraw/zinc/81/12/90/291811290.db2.gz BWEUEFIXCIKBSM-HSZRJFAPSA-N 0 1 511.571 3.529 1 10 biogenic,in-vitro KHCFMN COCCN1CCN(c2ccc(-c3nc4ncc(Br)c(N5CCN(Cc6cc(C)on6)CC5)c4[nH]3)cc2)CC1 ZINC000095557820 562762231 /nfs/dbraw/zinc/76/22/31/562762231.db2.gz HDSVJYMJPXJMOL-UHFFFAOYSA-N 0 1 595.546 3.774 1 10 KHCFMN CC(C)CNC(=O)[C@@](O)(CN=[N+]=[N-])C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C ZINC000095561260 562763334 /nfs/dbraw/zinc/76/33/34/562763334.db2.gz KZMPTUHLGLXWJS-HQAVLPSESA-N 0 1 739.919 3.593 1 10 KHCFMN Cc1cc(C(=O)NC2C[C@H]3CC[C@@H](C2)N3c2ccc(C(=O)N[C@@H](C)c3ccc(N4CCN(C)CC4)cc3)cn2)c(C)cc1C(N)=O ZINC000095561890 562763512 /nfs/dbraw/zinc/76/35/12/562763512.db2.gz DSXAXGROSVHJQA-CPMMVEQLSA-N 0 1 623.802 3.970 1 10 KHCFMN Cc1cc(CN2CCN(c3c4nc(-c5ccc(N6CCOCC6)cc5)[nH]c4ncc3Br)CC2)no1 ZINC000095562933 562763829 /nfs/dbraw/zinc/76/38/29/562763829.db2.gz QMNYBHANABNQLH-UHFFFAOYSA-N 0 1 538.450 3.843 1 10 KHCFMN CC(=O)N1CCN(c2ccc(-c3nc4c(ncc(Br)c4N4CCN(Cc5cc(C)on5)CC4)[nH]3)cc2)CC1 ZINC000095564022 562764132 /nfs/dbraw/zinc/76/41/32/562764132.db2.gz FUFSEIZFPOBWDG-UHFFFAOYSA-N 0 1 579.503 3.675 1 10 KHCFMN CS(=O)(=O)N(Cc1ccc(C=C2C(=O)NC(=O)NC2=O)cc1)C1CCN(C(=O)c2cccc(OC(F)(F)C(F)F)c2)CC1 ZINC000095577439 562770920 /nfs/dbraw/zinc/77/09/20/562770920.db2.gz HQVVRPUQSMSLLY-UHFFFAOYSA-N 0 1 626.585 3.579 1 10 KHCFMN COc1cc2c(c(Oc3cc4c(cc3OC)CCN(C)C4)c1O)[C@H]([C@H](O)c1ccc(O)c(O)c1)N(C)CC2 ZINC000100773676 571818419 /nfs/dbraw/zinc/81/84/19/571818419.db2.gz AYINLWLMPMZNKE-KAYWLYCHSA-N 0 1 522.598 3.863 1 10 endogenous,in-man KHCFMN O=C1NC(=O)C(=Cc2cn(-c3ccccc3)nc2-c2cc3cc(Br)c(Br)cc3oc2=O)C(=O)N1 ZINC000103177839 562815109 /nfs/dbraw/zinc/81/51/09/562815109.db2.gz AUJGQXCCJCZMJR-UHFFFAOYSA-N 0 1 584.180 3.920 1 10 KHCFMN COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CSc1ccccc1)C[C@@H]3O[C@@H]1C[C@H](NC(=O)C(F)(F)F)[C@@H](O)[C@@H](C)O1 ZINC000169368231 562864600 /nfs/dbraw/zinc/86/46/00/562864600.db2.gz YUJYIUQYCLUSIO-WTSZPHHJSA-N 0 1 731.698 3.521 1 10 KHCFMN CC(C)[NH+](CCN1CCN(c2nc3cc([O-])c4c(c3s2)C(=O)c2cccc(O)c2C4=O)CC1)C(C)C ZINC000299833499 562886159 /nfs/dbraw/zinc/88/61/59/562886159.db2.gz OZCJTXWZYNWSMV-UHFFFAOYSA-N 0 1 508.644 3.724 1 10 KHCFMN COC(=O)CN[P@](=O)(Oc1ccccc1)Oc1cc(=O)c2c(O)cc(-c3ccc(O)c(O)c3)oc-2c1 ZINC000653710262 562908156 /nfs/dbraw/zinc/90/81/56/562908156.db2.gz JPHNDPGNNDIYNI-BHVANESWSA-N 0 1 513.395 3.905 1 10 KHCFMN COC(=O)CN[P@@](=O)(Oc1ccccc1)Oc1cc(=O)c2c(O)cc(-c3ccc(O)c(O)c3)oc-2c1 ZINC000653710263 562908121 /nfs/dbraw/zinc/90/81/21/562908121.db2.gz JPHNDPGNNDIYNI-PSXMRANNSA-N 0 1 513.395 3.905 1 10 KHCFMN O=C1NC(=O)C(=Cc2ccc(N(CCOCc3ccc(F)cc3)CCOCc3ccc(F)cc3)cc2)C(=O)N1 ZINC000653775532 562911951 /nfs/dbraw/zinc/91/19/51/562911951.db2.gz OAQWSZKCJQRBKF-UHFFFAOYSA-N 0 1 535.547 3.954 1 10 KHCFMN COc1ccc(COCCN(CCOCc2ccc(OC)cc2)c2ccc(C=C3C(=O)NC(=O)NC3=O)cc2)cc1 ZINC000653779442 562912033 /nfs/dbraw/zinc/91/20/33/562912033.db2.gz FNDYSBXMQXZNQW-UHFFFAOYSA-N 0 1 559.619 3.693 1 10 KHCFMN COc1ccc(COCCN(CCOCc2ccccc2)c2ccc(C=C3C(=O)NC(=O)NC3=O)cc2)cc1 ZINC000653779461 562912016 /nfs/dbraw/zinc/91/20/16/562912016.db2.gz NRFMEGSMOIWWKI-UHFFFAOYSA-N 0 1 529.593 3.685 1 10 KHCFMN COc1ccc2c(c1)C(=O)c1c-2n(-c2ccc(OCCN3CCN(C)CC3)cc2)c(=O)c2cc(OC)ccc12 ZINC000653838494 562914804 /nfs/dbraw/zinc/91/48/04/562914804.db2.gz DBUCYFUNXULHIC-UHFFFAOYSA-N 0 1 525.605 3.846 1 10 KHCFMN