smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCn1nnc(-c2ccccc2NS(=O)(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)n1 ZINC000004410327 194389282 /nfs/dbraw/zinc/38/92/82/194389282.db2.gz DGJFFCHPEZHJML-UHFFFAOYSA-N 0 1 490.611 2.726 40 0 JFABMN CC(=O)Nc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H](CC(C)C)N[C@@]32c3ccccc3N(C)C2=O)cc1 ZINC000096287315 130030657 /nfs/dbraw/zinc/03/06/57/130030657.db2.gz NSMSESWCYLWENI-QSAXNBNMSA-N 0 1 460.534 2.640 40 0 JFABMN CCc1ccccc1N(CC(=O)Nc1ccc(S(=O)(=O)Nc2cccnc2)cc1)S(C)(=O)=O ZINC000020489943 521849477 /nfs/dbraw/zinc/84/94/77/521849477.db2.gz XBAZOTYPNZTLCV-UHFFFAOYSA-N 0 1 488.591 2.850 40 0 JFABMN C[C@@H](C(=O)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1)N(c1ccccc1)S(C)(=O)=O ZINC000020488895 524259770 /nfs/dbraw/zinc/25/97/70/524259770.db2.gz YKBDOQNJUJIKOK-INIZCTEOSA-N 0 1 474.564 2.676 40 0 JFABMN Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=S)N3CCN(c4ccccn4)CC3)cc2)n1 ZINC000004389312 524591104 /nfs/dbraw/zinc/59/11/04/524591104.db2.gz GNICABJUUAADHY-UHFFFAOYSA-N 0 1 483.623 2.808 40 0 JFABMN O=S(=O)(Cc1ccc(Br)cc1)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 ZINC000020456305 527189985 /nfs/dbraw/zinc/18/99/85/527189985.db2.gz BZJTWMNXJYDRPW-UHFFFAOYSA-N 0 1 483.369 2.982 40 0 JFABMN CCOC(=O)C1C(COC(=O)C23C[C@H]4C[C@H](CC(NC(C)=O)(C4)C2)C3)=NC(=O)N[C@H]1c1ccccc1 ZINC000009728722 555462871 /nfs/dbraw/zinc/46/28/71/555462871.db2.gz BLVVUZZSWRPSIM-NGUWBTQSSA-N 0 1 495.576 2.876 40 0 JFABMN C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccccc1)C(=O)Nc1ccc2ccccc2c1 ZINC000013520800 555485871 /nfs/dbraw/zinc/48/58/71/555485871.db2.gz IIZJVPYPUKBCCG-NWVWQQAFSA-N 0 1 458.562 2.844 40 0 JFABMN CCN1CCN([C@@H](c2nnnn2Cc2ccc(OC)cc2)c2cc3ccc(C)cc3[nH]c2=O)CC1 ZINC000019941481 555560667 /nfs/dbraw/zinc/56/06/67/555560667.db2.gz JITMIYTXAKLDNW-XMMPIXPASA-N 0 1 473.581 2.607 40 0 JFABMN COC(=O)c1cccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)c1 ZINC000024259959 556127838 /nfs/dbraw/zinc/12/78/38/556127838.db2.gz FPCSJNFPSRKQMU-UHFFFAOYSA-N 0 1 452.554 2.839 40 0 JFABMN COc1ccc(OC)c(NS(=O)(=O)c2ccc(SC)c(C(=O)N3CCOCC3)c2)c1 ZINC000026117098 556246975 /nfs/dbraw/zinc/24/69/75/556246975.db2.gz RSDMIPGXUOAONU-UHFFFAOYSA-N 0 1 452.554 2.699 40 0 JFABMN CCN1CCN([C@H](c2nnnn2C2CCCCC2)c2cc3cc4c(cc3[nH]c2=O)OCCO4)CC1 ZINC000019527951 556351946 /nfs/dbraw/zinc/35/19/46/556351946.db2.gz RQBMOVSIJYAVPE-QHCPKHFHSA-N 0 1 479.585 2.518 40 0 JFABMN Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(NS(C)(=O)=O)cc3Cl)cc2)n1 ZINC000030755283 556372899 /nfs/dbraw/zinc/37/28/99/556372899.db2.gz FPNVQBKIGMNVFZ-UHFFFAOYSA-N 0 1 495.970 2.863 40 0 JFABMN COC(=O)[C@H]1C(=O)N=C(N2CCN(c3cccc(C(F)(F)F)c3)CC2)N[C@H]1c1ccccc1 ZINC000019818083 556384875 /nfs/dbraw/zinc/38/48/75/556384875.db2.gz MVKGETZSXXGFTD-MOPGFXCFSA-N 0 1 460.456 2.844 40 0 JFABMN O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1ccc(CN2CCCC2=O)cc1 ZINC000038755460 569807188 /nfs/dbraw/zinc/80/71/88/569807188.db2.gz YVFDHCVDDRNUCJ-UHFFFAOYSA-N 0 1 451.508 2.652 40 0 JFABMN COc1ccc(N(CCCC(=O)Nc2ccc(N3CCN(C)CC3)cc2)S(C)(=O)=O)cc1 ZINC000113961575 569862605 /nfs/dbraw/zinc/86/26/05/569862605.db2.gz SMTFPZZZHNQFDD-UHFFFAOYSA-N 0 1 460.600 2.632 40 0 JFABMN CCN(c1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3cccnc3)cc2)cc1)S(C)(=O)=O ZINC000216328439 569878343 /nfs/dbraw/zinc/87/83/43/569878343.db2.gz IPKRBVNNFSKMON-UHFFFAOYSA-N 0 1 474.564 2.921 40 0 JFABMN Cc1nnc(SCCNC(=O)COc2ccc(S(=O)(=O)Nc3ccc(C)c(C)c3)cc2)[nH]1 ZINC000222680286 569888305 /nfs/dbraw/zinc/88/83/05/569888305.db2.gz MRMBVXYOGDIDNV-UHFFFAOYSA-N 0 1 475.596 2.818 40 0 JFABMN Cc1ccc(C(=O)Nc2nnc(S(=O)(=O)NCc3nc(-c4ccccc4)no3)s2)cc1 ZINC000223179389 569902239 /nfs/dbraw/zinc/90/22/39/569902239.db2.gz PRGUMHDPFSNGEX-UHFFFAOYSA-N 0 1 456.509 2.627 40 0 JFABMN CCn1c2cc(C)c(S(=O)(=O)Nc3cc(OC)c(OC)cc3C(=O)OC)cc2oc1=O ZINC000223358650 569908552 /nfs/dbraw/zinc/90/85/52/569908552.db2.gz FBXDYIHDLLTVRA-UHFFFAOYSA-N 0 1 450.469 2.527 40 0 JFABMN O=C(Nc1nnc(S(=O)(=O)NCc2ccc3c(c2)OCO3)s1)c1ccc(Cl)cc1 ZINC000223448279 569911717 /nfs/dbraw/zinc/91/17/17/569911717.db2.gz OQEXMENODXMMDB-UHFFFAOYSA-N 0 1 452.901 2.651 40 0 JFABMN Cc1ccc(C(=O)Nc2nnc(S(=O)(=O)NCc3cccc(N4CCCC4=O)c3)s2)cc1 ZINC000223726517 569921300 /nfs/dbraw/zinc/92/13/00/569921300.db2.gz KEXSNQKHNQARAE-UHFFFAOYSA-N 0 1 471.564 2.704 40 0 JFABMN COc1ccc(CCCNS(=O)(=O)c2nnc(NC(=O)c3ccccc3)s2)cc1OC ZINC000223753177 569922157 /nfs/dbraw/zinc/92/21/57/569922157.db2.gz PCVNVUUBZZSAIJ-UHFFFAOYSA-N 0 1 462.553 2.719 40 0 JFABMN Cc1cccc(C(=O)Nc2nnc(S(=O)(=O)NCc3ccc(CN4CCCC4=O)cc3)s2)c1 ZINC000224122728 569933860 /nfs/dbraw/zinc/93/38/60/569933860.db2.gz HGSQSDIILJQPKJ-UHFFFAOYSA-N 0 1 485.591 2.700 40 0 JFABMN COc1ccc(OC[C@@H](C)NS(=O)(=O)c2nnc(NC(=O)c3ccccc3C)s2)cc1 ZINC000224262515 569938516 /nfs/dbraw/zinc/93/85/16/569938516.db2.gz JNYJXAIESXALIU-CQSZACIVSA-N 0 1 462.553 2.853 40 0 JFABMN COc1ccc(S(=O)(=O)Nc2cnc(N3CCN(c4ccccc4)CC3)nc2)cc1OC ZINC000224276083 569938967 /nfs/dbraw/zinc/93/89/67/569938967.db2.gz SAQSBHAHMOHFKZ-UHFFFAOYSA-N 0 1 455.540 2.621 40 0 JFABMN CN(CCNS(=O)(=O)c1nnc(NC(=O)c2ccccc2Cl)s1)c1ccccc1 ZINC000224411129 569943766 /nfs/dbraw/zinc/94/37/66/569943766.db2.gz YMGFNHRKDSRJMP-UHFFFAOYSA-N 0 1 451.961 2.859 40 0 JFABMN COc1ccc(S(=O)(=O)N2CCOCC2)cc1NS(=O)(=O)c1cc(C(C)C)c(OC)cc1C ZINC000224519093 569947053 /nfs/dbraw/zinc/94/70/53/569947053.db2.gz KJSHAFWWPATYGS-UHFFFAOYSA-N 0 1 498.623 2.957 40 0 JFABMN COc1ccc(Cl)cc1NS(=O)(=O)c1ccc(O[C@@H](C)C(=O)N2CCOCC2)cc1 ZINC000408601378 569969023 /nfs/dbraw/zinc/96/90/23/569969023.db2.gz GEEICKPEUHWKEV-AWEZNQCLSA-N 0 1 454.932 2.776 40 0 JFABMN COC(=O)c1cc(OC)c(OC)cc1NS(=O)(=O)c1ccc(O[C@H](C)C(=O)NCC(C)C)cc1 ZINC000408608525 569971869 /nfs/dbraw/zinc/97/18/69/569971869.db2.gz RGPCFBZBHLSOBG-OAHLLOKOSA-N 0 1 494.566 2.831 40 0 JFABMN COc1ccccc1OCCNS(=O)(=O)c1nnc(NC(=O)c2ccc(Cl)cc2)s1 ZINC000225143153 569977702 /nfs/dbraw/zinc/97/77/02/569977702.db2.gz YMCIZRCJRHQYQK-UHFFFAOYSA-N 0 1 468.944 2.810 40 0 JFABMN COc1cccc(OCCNS(=O)(=O)c2nnc(NC(=O)c3ccccc3Cl)s2)c1 ZINC000225155600 569978703 /nfs/dbraw/zinc/97/87/03/569978703.db2.gz OOSMCWSYYADJMH-UHFFFAOYSA-N 0 1 468.944 2.810 40 0 JFABMN COc1ccc(OCCNS(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3)s2)cc1 ZINC000225159356 569979041 /nfs/dbraw/zinc/97/90/41/569979041.db2.gz JBZNKCOYTFVOKX-UHFFFAOYSA-N 0 1 468.944 2.810 40 0 JFABMN CCCNC(=O)c1cc(S(=O)(=O)Nc2cc(OC)c(OC)cc2C(=O)OC)ccc1C ZINC000408627412 569981178 /nfs/dbraw/zinc/98/11/78/569981178.db2.gz ZKDQUISBZTXMCH-UHFFFAOYSA-N 0 1 450.513 2.739 40 0 JFABMN O=C(Nc1nnc(S(=O)(=O)NCCOc2ccc(F)cc2)s1)c1ccccc1Cl ZINC000225192819 569981591 /nfs/dbraw/zinc/98/15/91/569981591.db2.gz MBOOKZVJPMVLMN-UHFFFAOYSA-N 0 1 456.908 2.940 40 0 JFABMN COc1ccc(S(=O)(=O)N2CCCC2)cc1NS(=O)(=O)c1ccc(SC)c(NC(C)=O)c1 ZINC000225210002 569982631 /nfs/dbraw/zinc/98/26/31/569982631.db2.gz LDRXLUUONVLGPV-UHFFFAOYSA-N 0 1 499.636 2.961 40 0 JFABMN Cc1ccccc1C(=O)Nc1nnc(S(=O)(=O)NCc2nc(-c3ccccc3)no2)s1 ZINC000225308215 569989472 /nfs/dbraw/zinc/98/94/72/569989472.db2.gz WBUYEOWYTZPVQJ-UHFFFAOYSA-N 0 1 456.509 2.627 40 0 JFABMN Cc1nnc(SCCNC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(C)cc2)[nH]1 ZINC000225998730 570031570 /nfs/dbraw/zinc/03/15/70/570031570.db2.gz KCJAXRZEHRRNQB-UHFFFAOYSA-N 0 1 459.597 2.521 40 0 JFABMN Cc1nnc(SCCNC(=O)CN(Cc2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)[nH]1 ZINC000226014581 570032910 /nfs/dbraw/zinc/03/29/10/570032910.db2.gz SPUCBUWYANTZGQ-UHFFFAOYSA-N 0 1 473.624 2.829 40 0 JFABMN CCc1ccc(N[C@@H]2NC(=O)C(=Cc3c(O)n(-c4ccccc4)c(=S)[nH]c3=O)S2)cc1 ZINC000408785561 570042940 /nfs/dbraw/zinc/04/29/40/570042940.db2.gz HLHMETISXFDLDJ-SAPZPSNPSA-N 0 1 452.561 2.756 40 0 JFABMN O=C1NC[C@@H]2CCC[C@@H](CCOc3ccccc3C(=O)N3CCN(C4CCCCC4)C[C@@H]13)O2 ZINC000253403234 570096910 /nfs/dbraw/zinc/09/69/10/570096910.db2.gz PPPJVVILBAKABU-FUDKSRODSA-N 0 1 455.599 2.982 40 0 JFABMN COc1ccc(C(=O)N2C[C@H](O)[C@@H](N3CCc4ccccc4C3)C2)cc1NCc1cccnc1 ZINC000257203958 570109025 /nfs/dbraw/zinc/10/90/25/570109025.db2.gz ASJDLZHQWXUCJR-DQEYMECFSA-N 0 1 458.562 2.946 40 0 JFABMN C[C@@]1(CCC(=O)[O-])Oc2ccccc2[C@@H]2OC[C@]3(CCCN3C(=O)CC[NH+]3CCOCC3)C[C@H]21 ZINC000257215397 570112785 /nfs/dbraw/zinc/11/27/85/570112785.db2.gz CPYIRRRVCVWXJO-CHQQOIJLSA-N 0 1 472.582 2.864 40 0 JFABMN Cc1cccc(C2(C(=O)N3CC[C@@](O)(CN4CCN(c5ccccc5)CC4)C3)CCOCC2)c1 ZINC000257215863 570112858 /nfs/dbraw/zinc/11/28/58/570112858.db2.gz CRZSUTXUTUDUBW-HHHXNRCGSA-N 0 1 463.622 2.829 40 0 JFABMN COc1ccc(C[N@@H+](C)[C@@H]2[C@@H](O)[C@H](Oc3cccc(F)c3)C[C@H]2NC(=O)c2ccon2)cc1 ZINC000257217079 570113149 /nfs/dbraw/zinc/11/31/49/570113149.db2.gz CXHUGGVUOCMDFB-LUKWVAJMSA-N 0 1 455.486 2.634 40 0 JFABMN COc1ccc(CN(C)[C@@H]2[C@@H](O)[C@H](Oc3cccc(F)c3)C[C@H]2NC(=O)c2ccon2)cc1 ZINC000257217079 570113151 /nfs/dbraw/zinc/11/31/51/570113151.db2.gz CXHUGGVUOCMDFB-LUKWVAJMSA-N 0 1 455.486 2.634 40 0 JFABMN CN1CCN(c2ccc(NC(=O)CN3C[C@@H](c4ccc(F)c(F)c4)[C@]4(C3)CCCC(=O)N4)cc2)CC1 ZINC000257230897 570117235 /nfs/dbraw/zinc/11/72/35/570117235.db2.gz GELHIJHJHMTZAJ-WXVAWEFUSA-N 0 1 497.590 2.793 40 0 JFABMN O=C(c1cccc(Oc2ncccn2)c1)N1CC[C@](O)(CN2CCN(c3ccccc3)CC2)C1 ZINC000257256684 570125267 /nfs/dbraw/zinc/12/52/67/570125267.db2.gz KMLZIQAVFMUKPL-SANMLTNESA-N 0 1 459.550 2.668 40 0 JFABMN CC(C)(C)c1ccc(C[N@H+]2CCC[C@@H]3[C@H]2CCCCN3S(C)(=O)=O)c(OCC(N)=O)c1 ZINC000257266667 570128559 /nfs/dbraw/zinc/12/85/59/570128559.db2.gz MDZHFFANFFOAMM-WOJBJXKFSA-N 0 1 451.633 2.627 40 0 JFABMN CC(C)(C)c1ccc(CN2CCC[C@@H]3[C@H]2CCCCN3S(C)(=O)=O)c(OCC(N)=O)c1 ZINC000257266667 570128561 /nfs/dbraw/zinc/12/85/61/570128561.db2.gz MDZHFFANFFOAMM-WOJBJXKFSA-N 0 1 451.633 2.627 40 0 JFABMN C[N@H+](Cc1ccc(OCCOCCO)cc1)C[C@H](O)Cn1c2ccccc2nc1C(F)(F)F ZINC000257316788 570143570 /nfs/dbraw/zinc/14/35/70/570143570.db2.gz VGZJXQFHXSKBBB-SFHVURJKSA-N 0 1 467.488 2.936 40 0 JFABMN CC(=O)N[C@]12CN(C(C)=O)[C@H](c3ccccc3)[C@H]1CN(CC(=O)Nc1ccc3nc(C)[nH]c3c1)CC2 ZINC000257338321 570149970 /nfs/dbraw/zinc/14/99/70/570149970.db2.gz YWXBFAUZMUHSFX-GDKKVTFASA-N 0 1 488.592 2.610 40 0 JFABMN O=C(CN1CCOCC1)Nc1cccc(C(=O)N2CCC[C@H]2c2nnc(Cc3ccc(F)cc3)[nH]2)c1 ZINC000257342841 570151127 /nfs/dbraw/zinc/15/11/27/570151127.db2.gz ZQIODOQKFJNOQW-QFIPXVFZSA-N 0 1 492.555 2.783 40 0 JFABMN O=C(CN1CCOCC1)Nc1cccc(C(=O)N2CCC[C@H]2c2n[nH]c(Cc3ccc(F)cc3)n2)c1 ZINC000257342841 570151128 /nfs/dbraw/zinc/15/11/28/570151128.db2.gz ZQIODOQKFJNOQW-QFIPXVFZSA-N 0 1 492.555 2.783 40 0 JFABMN CC[C@@H](C)Nc1nc(NCCN2CCN(C)CC2)cc(-c2cccc(OC(F)(F)F)c2)n1 ZINC000328992546 570180829 /nfs/dbraw/zinc/18/08/29/570180829.db2.gz IWPYLGFTDOYECK-MRXNPFEDSA-N 0 1 452.525 2.756 40 0 JFABMN COc1ccccc1CNC(=O)[C@H]1C[N@H+]2CC[C@@H]1C[C@@H]2Cn1cc(COc2ccccc2)nn1 ZINC000003838699 194362587 /nfs/dbraw/zinc/36/25/87/194362587.db2.gz VKIUGXHPSPSGGL-CKUXNOBLSA-N 0 1 461.566 2.893 40 0 biogenic,in-vitro JFABMN Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(N(C)S(C)(=O)=O)cc3)cc2)n1 ZINC000020486774 524592393 /nfs/dbraw/zinc/59/23/93/524592393.db2.gz FLEMILOVZFPNKB-UHFFFAOYSA-N 0 1 489.579 2.542 40 0 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