smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Nc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c(N=Nc3ccc(N=Nc4ccc(S(=O)(=O)[O-])cc4)cc3)c(O)c12 ZINC000004707588 552472242 /nfs/dbraw/zinc/47/22/42/552472242.db2.gz JYXGDZFDMPUXTI-JQRDNDPDSA-N -3 1 607.604 4.699 40 10 KJCBML O=C1c2c([O-])cc(S(=O)(=O)[O-])cc2C=C(S(=O)(=O)[O-])C1=NNc1ccc(N=Nc2ccc(S(=O)(=O)[O-])cc2)cc1 ZINC000004804169 552487293 /nfs/dbraw/zinc/48/72/93/552487293.db2.gz TYVGSUNDGUVWQC-QSZPNPOGSA-N -4 1 608.588 4.822 40 10 KJCBML O=C1c2c(O)cc(S(=O)(=O)[O-])cc2C=C(S(=O)(=O)[O-])C1=NNc1ccc(N=Nc2ccc(S(=O)(=O)[O-])cc2)cc1 ZINC000004804169 552487291 /nfs/dbraw/zinc/48/72/91/552487291.db2.gz TYVGSUNDGUVWQC-QSZPNPOGSA-N -3 1 608.588 4.822 40 10 KJCBML Cc1cc2nc(CSc3ccc([N-]S(=O)(=O)c4cc(Cl)cc(Cl)c4[O-])cc3)cc(=O)n2o1 ZINC000041108727 554295632 /nfs/dbraw/zinc/29/56/32/554295632.db2.gz UXEQZIWPWGBHNP-UHFFFAOYSA-N -2 1 512.396 4.701 40 10 KJCBML O=C1[N-]C(=O)N(c2ccc(Cl)cc2)C(=O)C1=Cc1cc(Cl)cc(I)c1[O-] ZINC000083327267 553677054 /nfs/dbraw/zinc/67/70/54/553677054.db2.gz IPJNPHQVIQVZPY-WUXMJOGZSA-N -2 1 503.079 4.810 40 10 KJCBML CCOc1cc(/C=C2/C(=O)N(c3cccc(C(=O)[O-])c3)N=C2C)c(Br)c(Br)c1[O-] ZINC000100230600 554256476 /nfs/dbraw/zinc/25/64/76/554256476.db2.gz GACDOMGYGKYROZ-RIYZIHGNSA-N -2 1 524.165 4.820 40 10 KJCBML COc1cc(/C=C2\C(=O)N(c3cccc(C(=O)[O-])c3)N=C2C(F)(F)F)c(Br)c(Br)c1[O-] ZINC000100944846 554533393 /nfs/dbraw/zinc/53/33/93/554533393.db2.gz AZPMBAZSKFPQBI-WDZFZDKYSA-N -2 1 564.108 4.973 40 10 KJCBML COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Br)c(C)c3)C2=O)c(Br)c(Br)c1[O-] ZINC000100949661 554536956 /nfs/dbraw/zinc/53/69/56/554536956.db2.gz JAAKLSDECJOXAX-IZZDOVSWSA-N -2 1 589.034 4.663 40 10 KJCBML CC(=Nc1ccc(S(=O)(=O)[N-]c2ccccn2)cc1)c1c(C)[n-]n(-c2nc3ccccc3s2)c1=O ZINC000103917329 571369596 /nfs/dbraw/zinc/36/95/96/571369596.db2.gz VMHPRAIISDLMLL-JCMHNJIXSA-N -2 1 504.597 4.601 40 10 KJCBML O=C1c2c([O-])cc(S(=O)(=O)[O-])cc2C=C(S(=O)(=O)[O-])C1=NNc1ccc(N=Nc2ccc(S(=O)(=O)[O-])cc2)cc1 ZINC000104367019 571379694 /nfs/dbraw/zinc/37/96/94/571379694.db2.gz TYVGSUNDGUVWQC-RUFRKCMOSA-N -4 1 608.588 4.822 40 10 KJCBML O=C1c2c(O)cc(S(=O)(=O)[O-])cc2C=C(S(=O)(=O)[O-])C1=NNc1ccc(N=Nc2ccc(S(=O)(=O)[O-])cc2)cc1 ZINC000104367019 571379692 /nfs/dbraw/zinc/37/96/92/571379692.db2.gz TYVGSUNDGUVWQC-RUFRKCMOSA-N -3 1 608.588 4.822 40 10 KJCBML O=C1c2c([O-])cc(S(=O)(=O)[O-])cc2C=C(S(=O)(=O)[O-])C1=NNc1ccc(N=Nc2ccc(S(=O)(=O)[O-])cc2)cc1 ZINC000104367024 571379650 /nfs/dbraw/zinc/37/96/50/571379650.db2.gz TYVGSUNDGUVWQC-RIIXPHEHSA-N -4 1 608.588 4.822 40 10 KJCBML O=C1c2c(O)cc(S(=O)(=O)[O-])cc2C=C(S(=O)(=O)[O-])C1=NNc1ccc(N=Nc2ccc(S(=O)(=O)[O-])cc2)cc1 ZINC000104367024 571379648 /nfs/dbraw/zinc/37/96/48/571379648.db2.gz TYVGSUNDGUVWQC-RIIXPHEHSA-N -3 1 608.588 4.822 40 10 KJCBML O=C1c2c([O-])cc(S(=O)(=O)[O-])cc2C=C(S(=O)(=O)[O-])C1=NNc1ccc(N=Nc2ccc(S(=O)(=O)[O-])cc2)cc1 ZINC000104367029 571379614 /nfs/dbraw/zinc/37/96/14/571379614.db2.gz TYVGSUNDGUVWQC-HXEHWPEMSA-N -4 1 608.588 4.822 40 10 KJCBML O=C1c2c(O)cc(S(=O)(=O)[O-])cc2C=C(S(=O)(=O)[O-])C1=NNc1ccc(N=Nc2ccc(S(=O)(=O)[O-])cc2)cc1 ZINC000104367029 571379613 /nfs/dbraw/zinc/37/96/13/571379613.db2.gz TYVGSUNDGUVWQC-HXEHWPEMSA-N -3 1 608.588 4.822 40 10 KJCBML Nc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c(N=Nc3ccc(N=Nc4ccc(S(=O)(=O)[O-])cc4)cc3)c(O)c12 ZINC000104389004 571379921 /nfs/dbraw/zinc/37/99/21/571379921.db2.gz JYXGDZFDMPUXTI-OUYNTLDRSA-N -3 1 607.604 4.699 40 10 KJCBML Nc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c(N=Nc3ccc(N=Nc4ccc(S(=O)(=O)[O-])cc4)cc3)c(O)c12 ZINC000104389007 571379905 /nfs/dbraw/zinc/37/99/05/571379905.db2.gz JYXGDZFDMPUXTI-DYORGOFNSA-N -3 1 607.604 4.699 40 10 KJCBML Nc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c(N=Nc3ccc(N=Nc4ccc(S(=O)(=O)[O-])cc4)cc3)c(O)c12 ZINC000104389009 571379880 /nfs/dbraw/zinc/37/98/80/571379880.db2.gz JYXGDZFDMPUXTI-RNDSACKQSA-N -3 1 607.604 4.699 40 10 KJCBML CCCc1[n-]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1C(C)=Nc1ccc(S(=O)(=O)[N-]c2ccccn2)cc1 ZINC000112233453 571434527 /nfs/dbraw/zinc/43/45/27/571434527.db2.gz MGWVTSURYLTVOO-ULJHMMPZSA-N -2 1 520.571 4.679 40 10 KJCBML CCCc1[n-]n(-c2ccc(OC)cc2)c(=O)c1C(C)=Nc1ccc(S(=O)(=O)[N-]c2ccccn2)cc1 ZINC000113483063 571439271 /nfs/dbraw/zinc/43/92/71/571439271.db2.gz BDNIDHHKWGSHMP-BWAHOGKJSA-N -2 1 505.600 4.780 40 10 KJCBML COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cc(C)n(-c3ccccc3C(=O)[O-])c2C)cc1[N-]S(C)(=O)=O ZINC000225481604 571852116 /nfs/dbraw/zinc/85/21/16/571852116.db2.gz GXGYMPWHEBSNBI-SVBPBHIXSA-N -2 1 591.715 4.745 40 10 KJCBML COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(C)n(-c3ccccc3C(=O)[O-])c2C)cc1[N-]S(C)(=O)=O ZINC000225481638 571852048 /nfs/dbraw/zinc/85/20/48/571852048.db2.gz GXGYMPWHEBSNBI-SXOMAYOGSA-N -2 1 591.715 4.745 40 10 KJCBML COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(C)n(-c3ccccc3C(=O)[O-])c2C)cc1[N-]S(C)(=O)=O ZINC000225481682 571852144 /nfs/dbraw/zinc/85/21/44/571852144.db2.gz GXGYMPWHEBSNBI-RRPNLBNLSA-N -2 1 591.715 4.745 40 10 KJCBML COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cc(C)n(-c3ccccc3C(=O)[O-])c2C)cc1[N-]S(C)(=O)=O ZINC000225481714 571852111 /nfs/dbraw/zinc/85/21/11/571852111.db2.gz GXGYMPWHEBSNBI-KAYWLYCHSA-N -2 1 591.715 4.745 40 10 KJCBML COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cc(C)n(-c3cccc(C(=O)[O-])c3)c2C)cc1[N-]S(C)(=O)=O ZINC000225481761 571852579 /nfs/dbraw/zinc/85/25/79/571852579.db2.gz AXSVPGZGFISJGI-SVBPBHIXSA-N -2 1 591.715 4.745 40 10 KJCBML COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(C)n(-c3cccc(C(=O)[O-])c3)c2C)cc1[N-]S(C)(=O)=O ZINC000225481800 571852458 /nfs/dbraw/zinc/85/24/58/571852458.db2.gz AXSVPGZGFISJGI-SXOMAYOGSA-N -2 1 591.715 4.745 40 10 KJCBML COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(C)n(-c3cccc(C(=O)[O-])c3)c2C)cc1[N-]S(C)(=O)=O ZINC000225481829 571852540 /nfs/dbraw/zinc/85/25/40/571852540.db2.gz AXSVPGZGFISJGI-RRPNLBNLSA-N -2 1 591.715 4.745 40 10 KJCBML COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cc(C)n(-c3cccc(C(=O)[O-])c3)c2C)cc1[N-]S(C)(=O)=O ZINC000225481864 571852474 /nfs/dbraw/zinc/85/24/74/571852474.db2.gz AXSVPGZGFISJGI-KAYWLYCHSA-N -2 1 591.715 4.745 40 10 KJCBML COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cc(C)n(-c3ccc(C(=O)[O-])cc3)c2C)cc1[N-]S(C)(=O)=O ZINC000225481908 571852490 /nfs/dbraw/zinc/85/24/90/571852490.db2.gz YNYKOFKPTKUBHW-SVBPBHIXSA-N -2 1 591.715 4.745 40 10 KJCBML COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(C)n(-c3ccc(C(=O)[O-])cc3)c2C)cc1[N-]S(C)(=O)=O ZINC000225481947 571852482 /nfs/dbraw/zinc/85/24/82/571852482.db2.gz YNYKOFKPTKUBHW-SXOMAYOGSA-N -2 1 591.715 4.745 40 10 KJCBML COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(C)n(-c3ccc(C(=O)[O-])cc3)c2C)cc1[N-]S(C)(=O)=O ZINC000225481984 571852467 /nfs/dbraw/zinc/85/24/67/571852467.db2.gz YNYKOFKPTKUBHW-RRPNLBNLSA-N -2 1 591.715 4.745 40 10 KJCBML COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cc(C)n(-c3ccc(C(=O)[O-])cc3)c2C)cc1[N-]S(C)(=O)=O ZINC000225482020 571852512 /nfs/dbraw/zinc/85/25/12/571852512.db2.gz YNYKOFKPTKUBHW-KAYWLYCHSA-N -2 1 591.715 4.745 40 10 KJCBML Cc1ccc(S(=O)(=O)Nc2cc(S(=O)(=O)[O-])cc3c2C(=O)C(=NNc2ccccc2C)C(S(=O)(=O)[O-])=C3)cc1 ZINC000299888606 572141691 /nfs/dbraw/zinc/14/16/91/572141691.db2.gz PZLOAIGYSDYCSA-UHFFFAOYSA-N -2 1 591.645 4.872 40 10 KJCBML CCN(CC)c1ccc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[n-]2)c(OCc2ccc(I)cc2)c1 ZINC000408606835 572275064 /nfs/dbraw/zinc/27/50/64/572275064.db2.gz QYFXITUORRLGLL-XYOKQWHBSA-N -2 1 562.364 4.996 40 10 KJCBML COc1cc(OC)cc(-c2n[nH]c(SC(=Cc3cc(C)n(-c4ccc(C(=O)[O-])cc4)c3C)C(=O)[O-])n2)c1 ZINC000408633429 572290062 /nfs/dbraw/zinc/29/00/62/572290062.db2.gz MXQAHJRILCRIKO-UUYOSTAYSA-N -2 1 520.567 4.812 40 10 KJCBML COc1cc(OC)cc(-c2n[nH]c(SC(=Cc3cc(C)n(-c4cccc(C(=O)[O-])c4)c3C)C(=O)[O-])n2)c1 ZINC000408633987 572290885 /nfs/dbraw/zinc/29/08/85/572290885.db2.gz QQYIONTXXHRDJE-UUYOSTAYSA-N -2 1 520.567 4.812 40 10 KJCBML Cc1cc(N2C(=O)[N-]C(=O)C(=Cc3cc(Br)cc(Br)c3[O-])C2=O)ccc1Br ZINC000408762548 1066588539 /nfs/dbraw/zinc/58/85/39/1066588539.db2.gz PCXZFGLSVKRQLR-WUXMJOGZSA-N -2 1 559.008 4.655 40 10 KJCBML O=C1[N-]C(=O)N(c2cc(C(F)(F)F)ccc2Cl)C(=O)/C1=C/c1cc(I)cc(I)c1[O-] ZINC000408772494 1066229409 /nfs/dbraw/zinc/22/94/09/1066229409.db2.gz MCLNJTIQRFQQLC-ONNFQVAWSA-N -2 1 662.527 4.940 40 10 KJCBML CCOc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C)c(C)c3)C2=O)c(Br)c(Br)c1[O-] ZINC000408854919 1066652382 /nfs/dbraw/zinc/65/23/82/1066652382.db2.gz KSXVZFSIEXBZMQ-RIYZIHGNSA-N -2 1 538.192 4.599 40 10 KJCBML Cc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(Cl)c(Cl)c3)C2=O)c(C)n1-c1cc(C(=O)[O-])cc(C(=O)[O-])c1 ZINC000408859491 1066662296 /nfs/dbraw/zinc/66/22/96/1066662296.db2.gz YBDBHZOVAZSENC-GIJQJNRQSA-N -2 1 558.399 4.629 40 10 KJCBML CCOc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)c(Br)c(Cl)c1[O-] ZINC000408896767 1066677076 /nfs/dbraw/zinc/67/70/76/1066677076.db2.gz HWYUWQULIDDPAE-KPKJPENVSA-N -2 1 500.132 4.527 40 10 KJCBML CCOc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cc(C)cc(C)c3)C2=O)c(Br)c(Br)c1[O-] ZINC000408897967 1066263086 /nfs/dbraw/zinc/26/30/86/1066263086.db2.gz JYFJZOUAMPYUPL-RIYZIHGNSA-N -2 1 538.192 4.599 40 10 KJCBML CCOc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)c(Br)c(Br)c1[O-] ZINC000408901103 1066261360 /nfs/dbraw/zinc/26/13/60/1066261360.db2.gz VPTUIHOMPBJMBR-KPKJPENVSA-N -2 1 544.583 4.636 40 10 KJCBML CCOc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)c(Br)c(Cl)c1[O-] ZINC000408903144 1066265212 /nfs/dbraw/zinc/26/52/12/1066265212.db2.gz PXHDBXXKHMLOPI-KPKJPENVSA-N -2 1 544.583 4.636 40 10 KJCBML CCOc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)c(Br)c(Br)c1[O-] ZINC000408903687 1066265062 /nfs/dbraw/zinc/26/50/62/1066265062.db2.gz WIEOGDLCUYMCDP-KPKJPENVSA-N -2 1 589.034 4.745 40 10 KJCBML COc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(C)c(Cl)c3)C2=O)c(Br)c(Br)c1[O-] ZINC000408986542 1066293974 /nfs/dbraw/zinc/29/39/74/1066293974.db2.gz MVOHTQXNCQSDJD-WZUFQYTHSA-N -2 1 544.583 4.554 40 10 KJCBML O=C([O-])c1ccc(COc2c(I)cc(/C=C3/SC(=S)[N-]C3=O)cc2I)cc1 ZINC000408996189 1066762056 /nfs/dbraw/zinc/76/20/56/1066762056.db2.gz OQRKXGXALSQOHO-VGOFMYFVSA-N -2 1 623.231 4.662 40 10 KJCBML Cc1ccc(Cl)cc1N1C(=O)[N-]C(=O)C(=Cc2cc(Br)cc(Br)c2[O-])C1=O ZINC000409045552 1066312567 /nfs/dbraw/zinc/31/25/67/1066312567.db2.gz ZEVDFJBFVABSIX-LFYBBSHMSA-N -2 1 514.557 4.545 40 10 KJCBML Cc1c(Cl)cccc1N1C(=O)[N-]C(=O)C(=Cc2cc(Br)cc(Br)c2[O-])C1=O ZINC000409053256 1066312975 /nfs/dbraw/zinc/31/29/75/1066312975.db2.gz BMMYERMYILKNJO-IZZDOVSWSA-N -2 1 514.557 4.545 40 10 KJCBML O=C1[N-]C(=O)N(c2ccc(Cl)c(Cl)c2)C(=O)/C1=C/c1cc(Br)cc(Br)c1[O-] ZINC000409055044 1066816256 /nfs/dbraw/zinc/81/62/56/1066816256.db2.gz HUGBQCGKGOJIIO-ONNFQVAWSA-N -2 1 534.975 4.890 40 10 KJCBML Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(Br)cc(Br)c3[O-])C2=O)cc1Cl ZINC000409059688 1066315298 /nfs/dbraw/zinc/31/52/98/1066315298.db2.gz WZMROGRNSHLFHY-LFYBBSHMSA-N -2 1 514.557 4.545 40 10 KJCBML COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cccc(Cl)c3Cl)C2=O)c(Br)c(Br)c1[O-] ZINC000409067597 1066316440 /nfs/dbraw/zinc/31/64/40/1066316440.db2.gz FWNUGUXZOAWQSS-VMPITWQZSA-N -2 1 565.001 4.899 40 10 KJCBML COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cccc(Cl)c3C)C2=O)c(Br)c(Br)c1[O-] ZINC000409244320 1066979946 /nfs/dbraw/zinc/97/99/46/1066979946.db2.gz BAEMBHIMTSHFON-UXBLZVDNSA-N -2 1 544.583 4.554 40 10 KJCBML CCOc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cccc(Cl)c3C)C2=O)c(Br)c(Br)c1[O-] ZINC000409245040 1066980018 /nfs/dbraw/zinc/98/00/18/1066980018.db2.gz MLQYNYPWAFBNHX-YRNVUSSQSA-N -2 1 558.610 4.944 40 10 KJCBML Cc1cc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)c(C)n1-c1ccc(OCc2cccc(C(=O)[O-])c2)cc1 ZINC000409398530 1067117591 /nfs/dbraw/zinc/11/75/91/1067117591.db2.gz BVJBKDPDSDHJPL-PKAZHMFMSA-N -2 1 507.546 4.833 40 10 KJCBML Cc1cc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)c(C)n1-c1ccc(OCc2ccc(C(=O)[O-])cc2)cc1 ZINC000409400838 1067127434 /nfs/dbraw/zinc/12/74/34/1067127434.db2.gz UOSZHMDCDNWBNU-PKAZHMFMSA-N -2 1 507.546 4.833 40 10 KJCBML