smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cn1c2nc(NN=Cc3ccccc3Cl)n(CCCc3ccccc3)c2c(=O)n(C)c1=O ZINC000012551652 556033623 /nfs/dbraw/zinc/03/36/23/556033623.db2.gz WPPGSQCYYVYLKI-MFKUBSTISA-N 0 1 450.930 3.166 40 30 JGEBMN C=CCc1cc(/C=C2\C(=O)NC(=O)N(C3CCCC3)C2=O)cc(OCC)c1OCC(=O)OCC ZINC000408695314 570017713 /nfs/dbraw/zinc/01/77/13/570017713.db2.gz RPXNRYFDBXYYCJ-CPNJWEJPSA-N 0 1 470.522 3.160 40 30 JGEBMN O=[N+]([O-])c1cc(CN=Nc2nc(N3CCCC3)nc(N3CCCC3)n2)ccc1Br ZINC000408727128 570028233 /nfs/dbraw/zinc/02/82/33/570028233.db2.gz XJMAJHLEUUUBMQ-UDWIEESQSA-N 0 1 461.324 3.189 40 30 JGEBMN CC(=O)Nc1ccc(NC=C2C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)cc1 ZINC000408741863 570032460 /nfs/dbraw/zinc/03/24/60/570032460.db2.gz ODYMXWYNBRWXEE-PPAWOMOGSA-N 0 1 459.325 3.174 40 30 JGEBMN CCc1ccc(N=C2NC(=O)C(=Cc3c(O)n(-c4ccccc4)c(=S)[nH]c3=O)S2)cc1 ZINC000408760654 570036752 /nfs/dbraw/zinc/03/67/52/570036752.db2.gz CLVGAJAJOYQROU-BQGMYUGNSA-N 0 1 450.545 3.048 40 30 JGEBMN C#CCOc1c(/C=C2\C(=O)NC(=S)N(c3ccccc3)C2=O)cc(Br)cc1OC ZINC000408815931 570050452 /nfs/dbraw/zinc/05/04/52/570050452.db2.gz TURZTOWQOSNPGX-LFIBNONCSA-N 0 1 471.332 3.301 40 30 JGEBMN COc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(C)cc3)C2=O)cc(Br)c1OCC#N ZINC000408983837 570091550 /nfs/dbraw/zinc/09/15/50/570091550.db2.gz DLIMQJQDFXVWRK-OQLLNIDSSA-N 0 1 486.347 3.500 40 30 JGEBMN C=CCc1cc(C=C2C(=O)NC(=O)NC2=O)cc(OCC)c1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000409093261 570125631 /nfs/dbraw/zinc/12/56/31/570125631.db2.gz YKPYQLKICVOCEZ-UHFFFAOYSA-N 0 1 482.405 3.172 40 30 JGEBMN C=CCSc1n[n+]2c(c(=O)[n-]1)-c1ccccc1N[C@@H]2c1cc(OCC)c(O)c([N+](=O)[O-])c1 ZINC000261361767 570167413 /nfs/dbraw/zinc/16/74/13/570167413.db2.gz ASNXAXIPPGSSAV-IBGZPJMESA-O 0 1 454.488 3.400 40 30 JGEBMN COc1cc(OC)cc(-c2n[nH]c(SCC(=O)Nc3sc4c(c3C#N)CCN(C)C4)n2)c1 ZINC000408582707 570207091 /nfs/dbraw/zinc/20/70/91/570207091.db2.gz PFSPAGHXGFKRTH-UHFFFAOYSA-N 0 1 470.580 3.141 40 30 JGEBMN O=C1C=CC(=[NH+][N-]c2ccccc2)C=C1C=NNc1nc(N2CCOCC2)nc(N2CCOCC2)n1 ZINC000059392130 195398557 /nfs/dbraw/zinc/39/85/57/195398557.db2.gz QERITGNIPFDTHM-NXRMSKKUSA-N 0 1 489.540 3.112 40 30 JGEBMN C=C(C)CN1c2ccccc2[C@@]2(N[C@@H](CCSC)[C@H]3C(=O)N(c4ccccc4)C(=O)[C@H]32)C1=O ZINC000012363803 518607470 /nfs/dbraw/zinc/60/74/70/518607470.db2.gz GTAAQHYWQCKRKT-IYCJUYGXSA-N 0 1 461.587 3.335 40 30 JGEBMN C=CCN1C(=O)NC(=O)/C(=C\c2ccc(OC(=O)C34CC5CC(CC(C5)C3)C4)c(OC)c2)C1=O ZINC000015222581 518838742 /nfs/dbraw/zinc/83/87/42/518838742.db2.gz DBYUWAYLGQUVHD-VXLYETTFSA-N 0 1 464.518 3.465 40 30 JGEBMN COc1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2NN=C2c3ccccc3N(C)C2=O)cc1 ZINC000102952624 569829794 /nfs/dbraw/zinc/82/97/94/569829794.db2.gz XKTZMAVPHNOCLO-DARPEHSRSA-N 0 1 481.490 3.197 40 30 JGEBMN CCc1ccc(N=C2NC(=O)C(=Cc3c(O)n(-c4ccccc4)c(=S)[nH]c3=O)S2)cc1 ZINC000408760655 570036757 /nfs/dbraw/zinc/03/67/57/570036757.db2.gz CLVGAJAJOYQROU-WISAJEAXSA-N 0 1 450.545 3.048 40 30 JGEBMN CCCCCCCCOc1cc(=O)c2c([O-])c(-c3ccc(O[C@@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)cc3)coc-2c1 ZINC000238900801 570047538 /nfs/dbraw/zinc/04/75/38/570047538.db2.gz KCTBPHHYESJCDU-APUDOPIFSA-N 0 1 544.597 3.084 40 30 JGEBMN CCCCCCCCOc1cc(O)c2c(c1)occ(-c1ccc(O[C@@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)cc1)c2=O ZINC000238900801 570047542 /nfs/dbraw/zinc/04/75/42/570047542.db2.gz KCTBPHHYESJCDU-APUDOPIFSA-N 0 1 544.597 3.084 40 30 JGEBMN C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(Cc3ccc(OCCC)c(OC)c3)C2=O)cc1OC ZINC000409129808 570139546 /nfs/dbraw/zinc/13/95/46/570139546.db2.gz KUFDMKSJWLGESC-CPNJWEJPSA-N 0 1 478.501 3.167 40 30 JGEBMN C=CCSc1n[n+]2c(c(=O)[n-]1)-c1ccccc1N[C@H]2c1cc(OCC)c(O)c([N+](=O)[O-])c1 ZINC000261361768 570167392 /nfs/dbraw/zinc/16/73/92/570167392.db2.gz ASNXAXIPPGSSAV-LJQANCHMSA-O 0 1 454.488 3.400 40 30 JGEBMN C=CCc1cc(/C=C2\C(=O)NC(=O)N(Cc3ccco3)C2=O)cc(OCC)c1OCC(=O)OCC ZINC000107827184 569857552 /nfs/dbraw/zinc/85/75/52/569857552.db2.gz GVGYMOJZFFOOSL-XDHOZWIPSA-N 0 1 482.489 3.011 40 30 JGEBMN C=CCOc1c(I)cc(/C=C2/C(=O)NC(=O)N(C3CCCC3)C2=O)cc1OC ZINC000408692872 570015680 /nfs/dbraw/zinc/01/56/80/570015680.db2.gz XHTPYFYLJVUKKW-ZROIWOOFSA-N 0 1 496.301 3.269 40 30 JGEBMN COC(=O)c1ccc(NC=C2C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)cc1 ZINC000408741842 570032456 /nfs/dbraw/zinc/03/24/56/570032456.db2.gz OCBSGBCDVWEKSS-LKKXKRCMSA-N 0 1 460.309 3.002 40 30 JGEBMN Cc1cc([N+](=O)[O-])ccc1NC=C1C(=O)NC(=S)N(c2ccc(Br)cc2)C1=O ZINC000408742870 570032880 /nfs/dbraw/zinc/03/28/80/570032880.db2.gz TVJNUXOXGLZMCG-UMXKZIAQSA-N 0 1 461.297 3.432 40 30 JGEBMN CCOC(=O)c1ccc(NC=C2C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)cc1 ZINC000408744072 570033070 /nfs/dbraw/zinc/03/30/70/570033070.db2.gz YOXCXEQASZVVGX-CNPYVQQSSA-N 0 1 474.336 3.392 40 30 JGEBMN Cc1ccc(N2C(=O)C(=CNc3cccc(I)c3)C(=O)NC2=S)cc1 ZINC000408761109 570036910 /nfs/dbraw/zinc/03/69/10/570036910.db2.gz HYPNNHLNICECRH-IXJMWADBSA-N 0 1 463.300 3.366 40 30 JGEBMN CCCCCCCCOc1cc(=O)c2c([O-])c(-c3ccc(O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)cc3)coc-2c1 ZINC000238900803 570047631 /nfs/dbraw/zinc/04/76/31/570047631.db2.gz KCTBPHHYESJCDU-ZZSLVBTLSA-N 0 1 544.597 3.084 40 30 JGEBMN CCCCCCCCOc1cc(O)c2c(c1)occ(-c1ccc(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)cc1)c2=O ZINC000238900803 570047633 /nfs/dbraw/zinc/04/76/33/570047633.db2.gz KCTBPHHYESJCDU-ZZSLVBTLSA-N 0 1 544.597 3.084 40 30 JGEBMN Cc1ccc(C)c(Cn2c(NN=Cc3ccccc3Cl)nc3c2c(=O)n(C)c(=O)n3C)c1 ZINC000096306658 130057370 /nfs/dbraw/zinc/05/73/70/130057370.db2.gz DHONOXWNNBFMCR-BRJLIKDPSA-N 0 1 450.930 3.198 40 30 JGEBMN Cn1c2nc(NN=Cc3ccccc3Cl)n(Cc3ccccc3Cl)c2c(=O)n(C)c1=O ZINC000062825030 569614984 /nfs/dbraw/zinc/61/49/84/569614984.db2.gz JTVOZDQLMOLIFT-MYKKPKGFSA-N 0 1 457.321 3.235 40 30 JGEBMN N#CCC(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000101311778 569791698 /nfs/dbraw/zinc/79/16/98/569791698.db2.gz LVJWPKHVNOSRPD-YLIIDNLVSA-N 0 1 471.404 3.239 40 30 JGEBMN N#CCC(=O)N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000101311776 569791722 /nfs/dbraw/zinc/79/17/22/569791722.db2.gz LVJWPKHVNOSRPD-FNQFJQHKSA-N 0 1 471.404 3.239 40 30 JGEBMN Cc1cc(I)ccc1NC=C1C(=O)NC(=S)N(c2ccccc2)C1=O ZINC000408741934 570032446 /nfs/dbraw/zinc/03/24/46/570032446.db2.gz STVBEZFIZIDCAZ-DGURAOSJSA-N 0 1 463.300 3.366 40 30 JGEBMN Cc1ccc(N2C(=O)C(=CNc3ccc(I)cc3)C(=O)NC2=S)cc1 ZINC000408751930 570034500 /nfs/dbraw/zinc/03/45/00/570034500.db2.gz DURBTRDPZGDIBD-IXJMWADBSA-N 0 1 463.300 3.366 40 30 JGEBMN COc1cc(/C=C2\C(=O)NC(=S)N(c3ccccc3)C2=O)cc(Br)c1OCC#N ZINC000408985001 570092018 /nfs/dbraw/zinc/09/20/18/570092018.db2.gz KBYCFDCRBYZZAQ-NTEUORMPSA-N 0 1 472.320 3.191 40 30 JGEBMN CC(C)(C)[C@H]1CCc2c(sc(NC=C3C(=O)NC(=O)NC3=O)c2C(=O)NCc2ccco2)C1 ZINC000409077778 570120610 /nfs/dbraw/zinc/12/06/10/570120610.db2.gz FVURWYJJGJUSQR-JBBSTVMTSA-N 0 1 470.551 3.107 40 30 JGEBMN C=C(C)CN1c2ccccc2[C@@]2(N[C@@H](CCSC)[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]32)C1=O ZINC000012363785 518606456 /nfs/dbraw/zinc/60/64/56/518606456.db2.gz LJQKSAIRVJCXHL-XUTUTRJZSA-N 0 1 475.614 3.331 40 30 JGEBMN CCOC(=O)c1ccc(N2NC(=O)C(=Cc3c(C)c(C#N)c4nc5ccccc5n4c3O)C2=O)cc1 ZINC000016687837 521488418 /nfs/dbraw/zinc/48/84/18/521488418.db2.gz NHDGPERQGZCIDC-PDGQHHTCSA-N 0 1 481.468 3.011 40 30 JGEBMN COc1ccc(C(=O)/C=C/C(=O)N(CC(=O)NC2CCCCC2)Cc2ccc3c(c2)OCO3)c(O)c1 ZINC000012490974 523537106 /nfs/dbraw/zinc/53/71/06/523537106.db2.gz GONGNQXRFXCXTO-ZRDIBKRKSA-N 0 1 494.544 3.346 40 30 JGEBMN CCOc1cc([C@H]2C(C(=O)c3ccc(C)cc3)C(=O)C(=O)N2CCCN2CCOCC2)ccc1O ZINC000008926741 554824046 /nfs/dbraw/zinc/82/40/46/554824046.db2.gz SJTIBOLTNSBJCY-DEOSSOPVSA-N 0 1 480.561 3.400 40 30 JGEBMN CCOc1cc([C@@H]2C(C(=O)c3ccc(C)cc3)C(=O)C(=O)N2CCCN2CCOCC2)ccc1O ZINC000019972638 555574369 /nfs/dbraw/zinc/57/43/69/555574369.db2.gz SJTIBOLTNSBJCY-XMMPIXPASA-N 0 1 480.561 3.400 40 30 JGEBMN O=C1C=C(NCCc2cc(Br)c(O)c(Br)c2)C(=O)c2ncccc21 ZINC000100133395 569753593 /nfs/dbraw/zinc/75/35/93/569753593.db2.gz OHPHDPYJEHZGDE-UHFFFAOYSA-N 0 1 452.102 3.407 40 30 in-vitro JGEBMN C=CCN1C(=O)[C@@]2(SC1=S)[C@H](c1ccccc1)CN(C)[C@]21c2cc(OC)ccc2N(C)C1=O ZINC000051353929 569852003 /nfs/dbraw/zinc/85/20/03/569852003.db2.gz WIXGEDWAWMYIHU-LQGLAIQGSA-N 0 1 479.627 3.381 40 30 JGEBMN COc1cc(/C=C2\C(=O)NC(=O)N(Cc3ccco3)C2=O)ccc1OCc1ccccc1C#N ZINC000107760987 569857276 /nfs/dbraw/zinc/85/72/76/569857276.db2.gz XTPRHJUQCXGWOT-RGVLZGJSSA-N 0 1 457.442 3.401 40 30 JGEBMN Cc1cc(NC=C2C(=O)NC(=S)N(c3ccccc3)C2=O)ccc1I ZINC000408739942 570031788 /nfs/dbraw/zinc/03/17/88/570031788.db2.gz GXIISLWHWAFKON-ANKPHQHTSA-N 0 1 463.300 3.366 40 30 JGEBMN Cc1ccc(N2C(=O)C(=CNc3cccc(I)c3)C(=O)NC2=S)cc1 ZINC000408761112 570036890 /nfs/dbraw/zinc/03/68/90/570036890.db2.gz HYPNNHLNICECRH-VYXQJKENSA-N 0 1 463.300 3.366 40 30 JGEBMN C=C(C)CN1c2ccccc2[C@@]2(N[C@@H](CCSC)[C@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]32)C1=O ZINC000096299598 130053048 /nfs/dbraw/zinc/05/30/48/130053048.db2.gz GTAAQHYWQCKRKT-XSWHYFMGSA-N 0 1 461.587 3.335 40 30 JGEBMN Cc1ccc(N2C(=O)C(=CNc3ccccc3I)C(=O)NC2=S)cc1 ZINC000408757093 570035815 /nfs/dbraw/zinc/03/58/15/570035815.db2.gz ZRZMPMDHHHSDPV-RNDVCUHJSA-N 0 1 463.300 3.366 40 30 JGEBMN CCC1N=NC(=S)N1N=Cc1cc(Br)cc(I)c1O ZINC000408868752 570058887 /nfs/dbraw/zinc/05/88/87/570058887.db2.gz BEALOFZSBZCCJF-LHHJGKSTSA-N 0 1 453.103 3.084 40 30 JGEBMN CCOC(=O)C1=C(NC(=O)c2ccccc2)S/C(=C\c2cc(OC)c(O)c([N+](=O)[O-])c2)C1=O ZINC000409052410 570110333 /nfs/dbraw/zinc/11/03/33/570110333.db2.gz HAQLSOBZOPMZCG-WJDWOHSUSA-N 0 1 470.459 3.171 40 30 JGEBMN CCOC(=O)C1=C(NC(=O)c2ccccc2C)S/C(=C\c2cc(OC)c(O)c([N+](=O)[O-])c2)C1=O ZINC000409053109 570110645 /nfs/dbraw/zinc/11/06/45/570110645.db2.gz XKMMHBSWIQBZAF-BOPFTXTBSA-N 0 1 484.486 3.479 40 30 JGEBMN COc1ccc(C(=O)C=CNc2ccc(S(=O)(=O)Nc3cc(OC)nc(OC)n3)cc2)cc1 ZINC000016216106 523540079 /nfs/dbraw/zinc/54/00/79/523540079.db2.gz NZKJBYOKCAJWGI-OUKQBFOZSA-N 0 1 470.507 3.112 40 30 JGEBMN O=[N+]([O-])c1cc(CN=Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)ccc1SCCO ZINC000032124893 556428204 /nfs/dbraw/zinc/42/82/04/556428204.db2.gz MCAQMBKELIJCCA-KQWNVCNZSA-N 0 1 486.602 3.291 40 30 JGEBMN COC(=O)c1ccccc1NC(=O)C(O)=CC(=O)c1ccccc1NC1=CC(=O)C(=O)c2ccccc21 ZINC000100721684 569767796 /nfs/dbraw/zinc/76/77/96/569767796.db2.gz JFFOWURHYJMMST-UHFFFAOYSA-N 0 1 496.475 3.472 40 30 JGEBMN C#CCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(C3CCCC3)C2=O)cc1OCC ZINC000408694707 570017121 /nfs/dbraw/zinc/01/71/21/570017121.db2.gz LRZJMLFFZKRNNY-XNTDXEJSSA-N 0 1 461.312 3.264 40 30 JGEBMN Cc1ccc(NC=C2C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)cc1[N+](=O)[O-] ZINC000408740008 570031809 /nfs/dbraw/zinc/03/18/09/570031809.db2.gz CLVOXRPJWWJGRJ-IEEVUCOHSA-N 0 1 461.297 3.432 40 30 JGEBMN COC(=O)c1ccc(NC=C2C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)cc1 ZINC000408741847 570032415 /nfs/dbraw/zinc/03/24/15/570032415.db2.gz OCBSGBCDVWEKSS-SBUZPKSBSA-N 0 1 460.309 3.002 40 30 JGEBMN CN(C)c1nc(=NN=Cc2cc(Br)c(O)cc2O)nc(NCc2ccccc2)[nH]1 ZINC000016186624 522330732 /nfs/dbraw/zinc/33/07/32/522330732.db2.gz WCWSXDTXOZZTMF-SSDVNMTOSA-N 0 1 458.320 3.169 40 30 JGEBMN C=C(C)CN1c2ccccc2[C@]2(N[C@@H](CCSC)[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]32)C1=O ZINC000100162260 569754320 /nfs/dbraw/zinc/75/43/20/569754320.db2.gz LJQKSAIRVJCXHL-PGTSUSQTSA-N 0 1 475.614 3.331 40 30 JGEBMN COC(=O)c1cccc(NC=C2C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)c1 ZINC000408743647 570033024 /nfs/dbraw/zinc/03/30/24/570033024.db2.gz WNCOGNFADGHRDK-LKKXKRCMSA-N 0 1 460.309 3.002 40 30 JGEBMN C/N=C1/S/C(=C/c2cc(Br)c(O)c(I)c2)C(=O)N1C ZINC000408930445 570079694 /nfs/dbraw/zinc/07/96/94/570079694.db2.gz XEZMYWXNIWPVGS-KJCDSFJNSA-N 0 1 453.099 3.291 40 30 JGEBMN COc1cc(/C=C2\C(=O)NC(=S)N(c3cccc(C)c3)C2=O)cc(Br)c1OCC#N ZINC000408985021 570091964 /nfs/dbraw/zinc/09/19/64/570091964.db2.gz KKJBLRFKORFHHD-OQLLNIDSSA-N 0 1 486.347 3.500 40 30 JGEBMN C#CCN1C(=O)S/C(=C/c2cc(Br)c(O)c(I)c2)C1=O ZINC000409049718 570109664 /nfs/dbraw/zinc/10/96/64/570109664.db2.gz YAEQGCDNFWABLP-UXBLZVDNSA-N 0 1 464.078 3.429 40 30 JGEBMN CC(C)(C)[C@@H]1CCc2c(sc(NC=C3C(=O)NC(=O)NC3=O)c2C(=O)NCc2ccco2)C1 ZINC000409077775 570120582 /nfs/dbraw/zinc/12/05/82/570120582.db2.gz FVURWYJJGJUSQR-BTQGWNRHSA-N 0 1 470.551 3.107 40 30 JGEBMN CCOc1cc(C=NN=c2nc(N3CCCCC3)[nH]c(N3CCCCC3)n2)cc([N+](=O)[O-])c1O ZINC000059392134 195398620 /nfs/dbraw/zinc/39/86/20/195398620.db2.gz QCHOSLPWFDDCOZ-HZHRSRAPSA-N 0 1 470.534 3.311 40 30 JGEBMN C=C(C)CN1c2ccccc2[C@]2(N[C@@H](CCSC)[C@H]3C(=O)N(c4ccccc4)C(=O)[C@H]32)C1=O ZINC000012363806 518607219 /nfs/dbraw/zinc/60/72/19/518607219.db2.gz GTAAQHYWQCKRKT-GGISIDAXSA-N 0 1 461.587 3.335 40 30 JGEBMN COc1ccccc1NS(=O)(=O)c1ccc(C)c(NN=C(C#N)C(=O)NCCc2ccccc2)c1 ZINC000013145950 555344148 /nfs/dbraw/zinc/34/41/48/555344148.db2.gz ZDGIJSJGUJAQDP-BYNJWEBRSA-N 0 1 491.573 3.455 40 30 JGEBMN N#CCC(=O)N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000101311774 569791656 /nfs/dbraw/zinc/79/16/56/569791656.db2.gz LVJWPKHVNOSRPD-UGVHIXHPSA-N 0 1 471.404 3.239 40 30 JGEBMN 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