smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOc1cc([C@H]2CC(=O)NC3=C2C(=O)[C@H](C(=O)OC)[C@@H](C)C3)cc(Br)c1[O-] ZINC000006576663 554551981 /nfs/dbraw/zinc/55/19/81/554551981.db2.gz YFNQXFWZDSWJQG-YRXQGLPXSA-N -1 3 452.301 2.809 40 30 JFEBHM Cc1cc(/C(c2ccccc2)=C2/C=C(C)C(=O)C(C[NH2+]CC(=O)[O-])=C2)cc(C[NH2+]CC(=O)[O-])c1[O-] ZINC000017142134 556224850 /nfs/dbraw/zinc/22/48/50/556224850.db2.gz MKZVCUQQCIHRTB-QQTULTPQSA-N -1 3 476.529 2.806 40 30 JFEBHM COc1ccccc1N1CCN(C[C@@H](O)COc2ccc(-c3cc(C#N)c(=O)[n-]c3C)cc2)CC1 ZINC000031291765 556395435 /nfs/dbraw/zinc/39/54/35/556395435.db2.gz KLEKLDFUYOZELG-JOCHJYFZSA-N -1 3 474.561 2.793 40 30 in-man JFEBHM COc1cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]3C2=O)C42CC2)cc(I)c1[O-] ZINC000008721809 569598700 /nfs/dbraw/zinc/59/87/00/569598700.db2.gz KRLLFZQERKTYRK-IWBHGEHPSA-N -1 3 464.259 2.537 40 30 JFEBHM C=CCN(CC=C)S(=O)(=O)c1cc([N+](=O)[O-])ccc1[N-]N=C1c2ccccc2N(C)C1=O ZINC000059489864 569605806 /nfs/dbraw/zinc/60/58/06/569605806.db2.gz ISIXERHFGMJFKF-ATJXCDBQSA-N -1 3 455.496 2.750 40 30 JFEBHM COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cc(Cl)c([O-])c(OC)c1 ZINC000102010019 569809072 /nfs/dbraw/zinc/80/90/72/569809072.db2.gz DCINNQZENLZGPP-XTDINYQCSA-N -1 3 493.940 2.857 40 30 JFEBHM C=CCn1c(CNc2ccc(C)cc2)nnc1SCC(=O)Nc1ccc2c(c1)C(=O)[N-]C2=O ZINC000020367884 519182036 /nfs/dbraw/zinc/18/20/36/519182036.db2.gz ISAFWSZJKWJQGD-UHFFFAOYSA-N -1 3 462.535 2.999 40 30 JFEBHM COC(=O)c1sc([N-]C(=S)NC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)c(C#N)c1C ZINC000022747496 555951743 /nfs/dbraw/zinc/95/17/43/555951743.db2.gz GAVBVQXHDCHSEK-UHFFFAOYSA-N -1 3 489.535 2.586 40 30 JFEBHM CCOC(=O)C(=N[N-]c1ccc(C(C)=O)cc1)C(=O)c1nn2c(nc(=O)c3ccccc32)s1 ZINC000012562184 556056172 /nfs/dbraw/zinc/05/61/72/556056172.db2.gz MIXDUAAYEDMBHL-UQQQWYQISA-N -1 3 463.475 2.721 40 30 JFEBHM C=C(C)c1ccc(NC(=O)C2CC(=O)Nc3nc(N4CCC(C(=O)OCC)CC4)[n-]c(=O)c32)cc1 ZINC000038828194 569808060 /nfs/dbraw/zinc/80/80/60/569808060.db2.gz PGAFSRCZWBQTTC-GOSISDBHSA-N -1 3 479.537 2.647 40 30 JFEBHM Cn1c([O-])c(N=Nc2c(Br)cc(Br)cc2Br)c(=O)n(C)c1=O ZINC000004292796 194387609 /nfs/dbraw/zinc/38/76/09/194387609.db2.gz HYGZSYYUAUNPGL-UHFFFAOYSA-N -1 3 496.941 2.792 40 30 JFEBHM CCOc1cc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@@H]2C=C[C@H]3CC2)cc(I)c1[O-] ZINC000015220012 520636752 /nfs/dbraw/zinc/63/67/52/520636752.db2.gz AIRTUDLJZBLOBJ-WVRZTESPSA-N -1 3 466.275 2.927 40 30 JFEBHM CC(=[NH+][N-]c1nnc(SCC(=O)Nc2ccc3c(c2)OCO3)[n-]1)c1ccc2c(c1)OCO2 ZINC000020159909 555676924 /nfs/dbraw/zinc/67/69/24/555676924.db2.gz JTYNWVQNSVBGMI-FOKLQQMPSA-N -1 3 454.468 2.829 40 30 JFEBHM COc1cc(C=[NH+][N-]c2nnc(SCC(=O)NC3CCCC3)[n-]2)ccc1OCn1cccn1 ZINC000020228714 555719051 /nfs/dbraw/zinc/71/90/51/555719051.db2.gz MFIKHVUNIAECED-WSDLNYQXSA-N -1 3 470.559 2.643 40 30 JFEBHM COc1cc(C=NNc2nnc(SCC(=O)NC3CCCC3)[n-]2)ccc1OCn1cccn1 ZINC000020228714 555719054 /nfs/dbraw/zinc/71/90/54/555719054.db2.gz MFIKHVUNIAECED-WSDLNYQXSA-N -1 3 470.559 2.643 40 30 JFEBHM CCOC(=O)[C@@H]1C(c2ccc(F)cc2)[C@H](C(=O)OCC)[C@](O)(C(F)(F)F)O[C@]1([O-])C(F)(F)F ZINC000016930481 556180709 /nfs/dbraw/zinc/18/07/09/556180709.db2.gz LNLVNGRKHMAXPJ-FPISHFTHSA-N -1 3 492.340 2.800 40 30 JFEBHM CCOC(=O)[C@@H]1C(c2ccc(F)cc2)[C@H](C(=O)OCC)[C@]([O-])(C(F)(F)F)O[C@]1(O)C(F)(F)F ZINC000016930481 556180712 /nfs/dbraw/zinc/18/07/12/556180712.db2.gz LNLVNGRKHMAXPJ-FPISHFTHSA-N -1 3 492.340 2.800 40 30 JFEBHM COc1cc(CN=Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc([N+](=O)[O-])c1[O-] ZINC000039774227 569812062 /nfs/dbraw/zinc/81/20/62/569812062.db2.gz HRSREYNSLGKOLC-HYARGMPZSA-N -1 3 456.507 2.921 40 30 JFEBHM COc1c([O-])ccc(C=NNc2nc(Nc3cc(C)ccc3C)nc(N3CCOCC3)n2)c1[N+](=O)[O-] ZINC000408718561 570026068 /nfs/dbraw/zinc/02/60/68/570026068.db2.gz YQNSBVCOQJXCAP-ZMOGYAJESA-N -1 3 494.512 2.559 40 30 JFEBHM COc1ccc(CNC(=O)CSc2nnc([N-][NH+]=C(C)c3ccc([N+](=O)[O-])cc3)[n-]2)cc1OC ZINC000020159861 555676700 /nfs/dbraw/zinc/67/67/00/555676700.db2.gz UNLMJOHWKHPQNS-ZMOGYAJESA-N -1 3 485.526 2.975 40 30 JFEBHM COc1ccc(CNC(=O)CSc2nnc(NN=C(C)c3ccc4c(c3)OCO4)[n-]2)cc1 ZINC000020159871 555677051 /nfs/dbraw/zinc/67/70/51/555677051.db2.gz GUDXLXPSDCGLNE-ZMOGYAJESA-N -1 3 454.512 2.787 40 30 JFEBHM COc1ccc(CNC(=O)CSc2nnc([N-][NH+]=C(C)c3ccc4c(c3)OCO4)[n-]2)cc1 ZINC000020159871 555677054 /nfs/dbraw/zinc/67/70/54/555677054.db2.gz GUDXLXPSDCGLNE-ZMOGYAJESA-N -1 3 454.512 2.787 40 30 JFEBHM CCOC(=O)[C@H]1C(c2ccc(F)cc2)[C@H](C(=O)OCC)[C@@](O)(C(F)(F)F)O[C@@]1([O-])C(F)(F)F ZINC000016930489 556180730 /nfs/dbraw/zinc/18/07/30/556180730.db2.gz LNLVNGRKHMAXPJ-HJUPKNEGSA-N -1 3 492.340 2.800 40 30 JFEBHM CCOC(=O)[C@H]1C(c2ccc(F)cc2)[C@H](C(=O)OCC)[C@@]([O-])(C(F)(F)F)O[C@@]1(O)C(F)(F)F ZINC000016930489 556180733 /nfs/dbraw/zinc/18/07/33/556180733.db2.gz LNLVNGRKHMAXPJ-HJUPKNEGSA-N -1 3 492.340 2.800 40 30 JFEBHM CCOc1cc([C@H]2CC(=O)NC3=C2C(=O)[C@H](C(=O)OC)[C@H](C)C3)cc(Br)c1[O-] ZINC000004110572 194379484 /nfs/dbraw/zinc/37/94/84/194379484.db2.gz YFNQXFWZDSWJQG-ZYSBLVPFSA-N -1 3 452.301 2.809 40 30 JFEBHM CCOC(=O)[C@@H]1C(c2ccc(F)cc2)[C@@H](C(=O)OCC)[C@@](O)(C(F)(F)F)O[C@@]1([O-])C(F)(F)F ZINC000016930477 556180718 /nfs/dbraw/zinc/18/07/18/556180718.db2.gz LNLVNGRKHMAXPJ-NKPGLDSYSA-N -1 3 492.340 2.800 40 30 JFEBHM CCOC(=O)[C@@H]1C(c2ccc(F)cc2)[C@@H](C(=O)OCC)[C@@]([O-])(C(F)(F)F)O[C@@]1(O)C(F)(F)F ZINC000016930477 556180720 /nfs/dbraw/zinc/18/07/20/556180720.db2.gz LNLVNGRKHMAXPJ-NKPGLDSYSA-N -1 3 492.340 2.800 40 30 JFEBHM C=C(C)c1ccc(NC(=O)C2CC(=O)Nc3nc(N4CCC(C(=O)OCC)CC4)[n-]c(=O)c32)cc1 ZINC000038828193 569808041 /nfs/dbraw/zinc/80/80/41/569808041.db2.gz PGAFSRCZWBQTTC-SFHVURJKSA-N -1 3 479.537 2.647 40 30 JFEBHM C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@]2(O)C(=O)Cn1c(=O)[n-]cc(F)c1=O ZINC000118930660 569863976 /nfs/dbraw/zinc/86/39/76/569863976.db2.gz ZWFYUBZSEAXTCZ-OKNABGGMSA-N -1 3 458.530 2.508 40 30 JFEBHM COC(=O)c1sc([N-]C(=S)NC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)c(C#N)c1C ZINC000014274428 555776469 /nfs/dbraw/zinc/77/64/69/555776469.db2.gz FRSIXOFNLHRCJH-UHFFFAOYSA-N -1 3 489.535 2.586 40 30 JFEBHM C#CCOc1c(I)cc(/C=C2/SC([N-]C(C)=O)=NC2=O)cc1OCC ZINC000032111758 556420477 /nfs/dbraw/zinc/42/04/77/556420477.db2.gz UXVWAKIOOLYPNL-NTEUORMPSA-N -1 3 470.288 2.808 40 30 JFEBHM [O-]c1ccc(I)cc1CN=Nc1nc(N2CCCC2)nc(N2CCCC2)n1 ZINC000408733902 570029911 /nfs/dbraw/zinc/02/99/11/570029911.db2.gz RKJIEARPWJISRL-NDENLUEZSA-N -1 3 479.326 2.828 40 30 JFEBHM [O-]c1ccc(I)cc1C=NN=c1nc(N2CCCC2)[nH]c(N2CCCC2)n1 ZINC000408733902 570029913 /nfs/dbraw/zinc/02/99/13/570029913.db2.gz RKJIEARPWJISRL-NDENLUEZSA-N -1 3 479.326 2.828 40 30 JFEBHM C=CCn1c(SCC(=O)Nc2cc3c(cc2[N+](=O)[O-])n(C)c(=O)n3C)nnc1-c1ccccc1[O-] ZINC000408545221 570192651 /nfs/dbraw/zinc/19/26/51/570192651.db2.gz ZRZDNWXKKYKJBY-UHFFFAOYSA-N -1 3 495.521 2.666 40 30 JFEBHM N#Cc1ccc(NC(=O)N2CCC(c3nc4c(nnn4Cc4ccc(F)cc4)c(=O)[n-]3)CC2)cc1 ZINC000001324786 194085772 /nfs/dbraw/zinc/08/57/72/194085772.db2.gz WUVBTAGTWUXANO-UHFFFAOYSA-N -1 3 472.484 2.985 40 30 JFEBHM N#Cc1cccc(NC(=O)N2CCC(c3nc4c(nnn4Cc4ccc(F)cc4)c(=O)[n-]3)CC2)c1 ZINC000001355303 194100886 /nfs/dbraw/zinc/10/08/86/194100886.db2.gz DFGXCYMLFBZWOL-UHFFFAOYSA-N -1 3 472.484 2.985 40 30 JFEBHM C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)Cn1c(=O)[n-]cc(F)c1=O ZINC000118930659 569863959 /nfs/dbraw/zinc/86/39/59/569863959.db2.gz ZWFYUBZSEAXTCZ-AKMMBRPZSA-N -1 3 458.530 2.508 40 30 JFEBHM COc1cc(CN=Nc2ncc(F)c(N3CCCC3)n2)cc(I)c1[O-] ZINC000226094628 570037181 /nfs/dbraw/zinc/03/71/81/570037181.db2.gz ITDNLXOGCFAASN-ZBKNUEDVSA-N -1 3 457.247 2.981 40 30 JFEBHM COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cc(Cl)c([O-])c(OC)c1 ZINC000020561426 523969310 /nfs/dbraw/zinc/96/93/10/523969310.db2.gz DCINNQZENLZGPP-WOVYWWTOSA-N -1 3 493.940 2.857 40 30 JFEBHM O=[N+]([O-])c1cc(S(=O)(=O)N2CCOCC2)ccc1N=NCc1c([O-])ccc2ccccc21 ZINC000009139141 527340264 /nfs/dbraw/zinc/34/02/64/527340264.db2.gz POTDPNXFQDYDSE-HYARGMPZSA-N -1 3 456.480 2.921 40 30 JFEBHM NS(=O)(=O)c1ccc(/N=C2/NC(=O)/C(=C\c3cc([O-])ccc3Br)S2)cc1 ZINC000013915397 555647030 /nfs/dbraw/zinc/64/70/30/555647030.db2.gz NRZULVDETFUDRS-RIYZIHGNSA-N -1 3 454.327 2.694 40 30 JFEBHM Cc1cc(/C(c2ccccc2)=C2\C=C(C)C(=O)C(C[NH2+]CC(=O)[O-])=C2)cc(C[NH2+]CC(=O)[O-])c1[O-] ZINC000005567285 526081054 /nfs/dbraw/zinc/08/10/54/526081054.db2.gz MKZVCUQQCIHRTB-LKUDQCMESA-N -1 3 476.529 2.806 40 30 JFEBHM C=CCOc1c(I)cc(/C=C2/SC([N-]C(C)=O)=NC2=O)cc1OC ZINC000032111815 556420472 /nfs/dbraw/zinc/42/04/72/556420472.db2.gz PQJHDMLDARXVJI-MDWZMJQESA-N -1 3 458.277 2.971 40 30 JFEBHM COc1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@@H]3C2=O)C42CC2)cc(I)c1[O-] ZINC000008721810 569598643 /nfs/dbraw/zinc/59/86/43/569598643.db2.gz KRLLFZQERKTYRK-KAGHNGDTSA-N -1 3 464.259 2.537 40 30 JFEBHM C=CCSc1nnc([N-]C(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)s1 ZINC000016008396 519090551 /nfs/dbraw/zinc/09/05/51/519090551.db2.gz RBBBOHXBUOAMRK-UHFFFAOYSA-N -1 3 460.990 2.743 40 30 JFEBHM COc1cc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@@H]2C=C[C@H]3CC2)cc(I)c1[O-] ZINC000015219999 521985275 /nfs/dbraw/zinc/98/52/75/521985275.db2.gz DFTBQLZDRWIIJD-DCTHBYKBSA-N -1 3 452.248 2.537 40 30 JFEBHM CCOc1cc(/C=N/N2C(=O)[C@H]3[C@@H](C2=O)[C@H]2C=C[C@@H]3CC2)cc(I)c1[O-] ZINC000035388840 569687046 /nfs/dbraw/zinc/68/70/46/569687046.db2.gz AIRTUDLJZBLOBJ-XBCPNKJWSA-N -1 3 466.275 2.927 40 30 JFEBHM COc1c([O-])ccc(C=NN=c2nc(Nc3ccc(F)cc3)[nH]c(N3CCOCC3)n2)c1[N+](=O)[O-] ZINC000408721114 570026658 /nfs/dbraw/zinc/02/66/58/570026658.db2.gz KRRQQKKYHVHWKZ-FSJBWODESA-N -1 3 484.448 2.659 40 30 JFEBHM O=[N+]([O-])c1cc(S(=O)(=O)N2CCOCC2)ccc1N=NCc1cc(Br)ccc1[O-] ZINC000012592236 556087821 /nfs/dbraw/zinc/08/78/21/556087821.db2.gz LKOBJRJHCHNOEP-YBFXNURJSA-N -1 3 485.316 2.530 40 30 JFEBHM COc1ccccc1N1CCN(C[C@H](O)COc2ccc(-c3cc(C#N)c(=O)[n-]c3C)cc2)CC1 ZINC000031291768 556395534 /nfs/dbraw/zinc/39/55/34/556395534.db2.gz KLEKLDFUYOZELG-QFIPXVFZSA-N -1 3 474.561 2.793 40 30 in-man JFEBHM CCOc1cc([C@H]2CC(=O)NC3=C2C(=O)[C@@H](C(=O)OC)[C@H](C)C3)cc(Br)c1[O-] ZINC000004110575 194379307 /nfs/dbraw/zinc/37/93/07/194379307.db2.gz YFNQXFWZDSWJQG-RDGWCUKFSA-N -1 3 452.301 2.809 40 30 JFEBHM CC1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2[N-]N=C2c3ccccc3N(C)C2=O)CC1 ZINC000100153094 569754096 /nfs/dbraw/zinc/75/40/96/569754096.db2.gz LJPRKSLRVRGWTE-ATJXCDBQSA-N -1 3 457.512 2.808 40 30 JFEBHM C=CCSc1nnc([N-]C(=O)c2cc(S(=O)(=O)N3CCN(C)CC3)ccc2Cl)s1 ZINC000223324172 569907526 /nfs/dbraw/zinc/90/75/26/569907526.db2.gz YXYAOWZPJVSCPV-UHFFFAOYSA-N -1 3 474.033 2.658 40 30 JFEBHM CCOc1cc([C@H]2CC(=O)NC3=C2C(=O)[C@@H](C(=O)OC)[C@@H](C)C3)cc(Br)c1[O-] ZINC000012469954 520783299 /nfs/dbraw/zinc/78/32/99/520783299.db2.gz YFNQXFWZDSWJQG-ZXLZKYRFSA-N -1 3 452.301 2.809 40 30 JFEBHM [O-]c1c(Br)cc(Cl)cc1CN=Nc1nc(N2CCCC2)nc(N2CCOCC2)n1 ZINC000016383220 526324909 /nfs/dbraw/zinc/32/49/09/526324909.db2.gz CKEVVKVAIZZHOM-SRZZPIQSSA-N -1 3 482.770 2.876 40 30 JFEBHM N#Cc1c2c(sc1[N-]C(=S)NC(=O)c1ccc(N3CCOCC3)c([N+](=O)[O-])c1)CCC2 ZINC000014269607 555759844 /nfs/dbraw/zinc/75/98/44/555759844.db2.gz HUBJFQHNRIALFL-UHFFFAOYSA-N -1 3 457.537 2.980 40 30 JFEBHM O=C1CCCC2=C1[C@H](c1cccc(Br)c1)c1c(=O)[n-]c(N3CCOCC3)nc1N2 ZINC000019820042 556388778 /nfs/dbraw/zinc/38/87/78/556388778.db2.gz MEBCTSQOAQRDAP-INIZCTEOSA-N -1 3 457.328 2.934 40 30 JFEBHM O=C1CCCC2=C1[C@@H](c1cccc(Br)c1)c1c(=O)[n-]c(N3CCOCC3)nc1N2 ZINC000019820040 556388934 /nfs/dbraw/zinc/38/89/34/556388934.db2.gz MEBCTSQOAQRDAP-MRXNPFEDSA-N -1 3 457.328 2.934 40 30 JFEBHM C=CCSc1nnc([N-]C(=O)c2ccc(Cl)c(S(=O)(=O)N3CCN(C)CC3)c2)s1 ZINC000224508626 569946709 /nfs/dbraw/zinc/94/67/09/569946709.db2.gz BKCYWRYIHVJGNA-UHFFFAOYSA-N -1 3 474.033 2.658 40 30 JFEBHM COc1cc(/C=N/N2C(=O)[C@H]3[C@@H](C2=O)[C@H]2C=C[C@@H]3CC2)cc(I)c1[O-] ZINC000002932064 521986301 /nfs/dbraw/zinc/98/63/01/521986301.db2.gz DFTBQLZDRWIIJD-NDUYRMTBSA-N -1 3 452.248 2.537 40 30 JFEBHM CCOC(=O)[C@@H]1C(c2ccc(F)cc2)[C@H](C(=O)OCC)[C@@](O)(C(F)(F)F)O[C@@]1([O-])C(F)(F)F ZINC000016930485 556180656 /nfs/dbraw/zinc/18/06/56/556180656.db2.gz LNLVNGRKHMAXPJ-KYQOMENCSA-N -1 3 492.340 2.800 40 30 JFEBHM CCOC(=O)[C@@H]1C(c2ccc(F)cc2)[C@H](C(=O)OCC)[C@@]([O-])(C(F)(F)F)O[C@@]1(O)C(F)(F)F ZINC000016930485 556180657 /nfs/dbraw/zinc/18/06/57/556180657.db2.gz LNLVNGRKHMAXPJ-KYQOMENCSA-N -1 3 492.340 2.800 40 30 JFEBHM CN1c2ccccc2C(=N[N-]c2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCCCCC2)C1=O ZINC000059489850 569605792 /nfs/dbraw/zinc/60/57/92/569605792.db2.gz MTDFEEIXODTYBA-ATJXCDBQSA-N -1 3 457.512 2.952 40 30 JFEBHM COc1cc(CN=Nc2nc(N3CCCC3)nc(N3CCCC3)n2)cc(Br)c1[O-] ZINC000039940476 569812424 /nfs/dbraw/zinc/81/24/24/569812424.db2.gz DEPMQRVPVLTDNV-MTJSOVHGSA-N -1 3 462.352 2.995 40 30 JFEBHM