smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(C=C2C(=O)[N-]C(=S)NC2=O)c(Cc2ccccc2Cl)c1 ZINC000408868679 533433994 /nfs/dbraw/zinc/43/39/94/533433994.db2.gz NZTKZRXISHQUKZ-UHFFFAOYSA-N -1 1 386.860 2.854 40 10 GFCBMM CCN1C(=O)/C(=C/c2cc(Cl)c(OC(C)C)c(OC)c2)C(=O)[N-]C1=S ZINC000409392485 528943437 /nfs/dbraw/zinc/94/34/37/528943437.db2.gz PRSCQNJHVYTUEM-IZZDOVSWSA-N -1 1 382.869 2.782 40 10 GFCBMM CCN1C(=O)/C(=C/c2ccc(-c3ccc(C(=O)OC)cc3C)o2)C(=O)[N-]C1=S ZINC000409391672 528943163 /nfs/dbraw/zinc/94/31/63/528943163.db2.gz KMRLPJXFGUZPKR-XNTDXEJSSA-N -1 1 398.440 2.688 40 10 GFCBMM O=C(C1CC1)N1CCc2cc(S(=O)(=O)[N-]c3ccc4c(c3)OCO4)ccc21 ZINC000004884728 204086829 /nfs/dbraw/zinc/08/68/29/204086829.db2.gz ZUNKNSOILZAXSV-UHFFFAOYSA-N -1 1 386.429 2.515 40 10 GFCBMM COc1cc(C=C2C(=O)[N-]C(=S)NC2=O)ccc1Cc1cc(C)cc(C)c1 ZINC000408873242 533717685 /nfs/dbraw/zinc/71/76/85/533717685.db2.gz PJBJGMIVRHTXGW-UHFFFAOYSA-N -1 1 380.469 2.817 40 10 GFCBMM CCOc1cc(C=C2C(=O)[N-]C(=S)NC2=O)ccc1OCc1cccc(C)c1 ZINC000113833825 528256553 /nfs/dbraw/zinc/25/65/53/528256553.db2.gz BAFBLEQBVICIIC-UHFFFAOYSA-N -1 1 396.468 2.887 40 10 GFCBMM CCN1C(=O)/C(=C/c2cc(C)n(-c3ccc([N+](=O)[O-])cc3)c2C)C(=O)[N-]C1=S ZINC000006517613 570746598 /nfs/dbraw/zinc/74/65/98/570746598.db2.gz PJURVWPNINQRTB-MHWRWJLKSA-N -1 1 398.444 2.649 40 10 GFCBMM CCOc1ccc(/C=C2\C(=O)NC(=S)N(c3ccc(C(=O)[O-])cc3)C2=O)cc1 ZINC000409190118 528368965 /nfs/dbraw/zinc/36/89/65/528368965.db2.gz WKQJGODRAOKRBK-LFIBNONCSA-N -1 1 396.424 2.615 40 10 GFCBMM COc1cc(C=C2C(=O)[N-]C(=S)NC2=O)ccc1OCc1cc(C)cc(C)c1 ZINC000408879901 533717550 /nfs/dbraw/zinc/71/75/50/533717550.db2.gz FZWAOOKHDSBPLV-UHFFFAOYSA-N -1 1 396.468 2.805 40 10 GFCBMM CCOc1ccc(S(=O)(=O)[N-]c2ccc3c(c2)OCO3)cc1NC(C)=O ZINC000408558735 528588537 /nfs/dbraw/zinc/58/85/37/528588537.db2.gz KEUXMKFPYOGNFX-UHFFFAOYSA-N -1 1 378.406 2.573 40 10 GFCBMM CCOc1ccccc1/C=C1\C(=O)NC(=S)N(c2ccc(C(=O)[O-])cc2)C1=O ZINC000409194222 231177587 /nfs/dbraw/zinc/17/75/87/231177587.db2.gz PFOAXWDXEXYJNH-RVDMUPIBSA-N -1 1 396.424 2.615 40 10 GFCBMM COc1ccc(/C=C2\C(=O)[N-]C(=O)NC2=O)c(OCc2ccccc2Cl)c1 ZINC000408887188 533433698 /nfs/dbraw/zinc/43/36/98/533433698.db2.gz OWVCUXFCMDZWNU-UHFFFAOYSA-N -1 1 386.791 2.677 40 10 GFCBMM COc1ccc(/C=C2/C(=O)[N-]C(=O)NC2=O)c(OCc2ccccc2Cl)c1 ZINC000408887188 533433706 /nfs/dbraw/zinc/43/37/06/533433706.db2.gz OWVCUXFCMDZWNU-UHFFFAOYSA-N -1 1 386.791 2.677 40 10 GFCBMM COc1cc(C=C2C(=O)[N-]C(=S)N(C)C2=O)ccc1OCc1cccc(C)c1 ZINC000408912606 533473004 /nfs/dbraw/zinc/47/30/04/533473004.db2.gz RFAAQBUGRLOHBP-MHWRWJLKSA-N -1 1 396.468 2.839 40 10 GFCBMM COc1cc(/C=C2\C(=O)N(C(=O)c3ccccc3[O-])N=C2C)cc(OC)c1OC ZINC000013780830 570789961 /nfs/dbraw/zinc/78/99/61/570789961.db2.gz DTBDBKHBMOFRPV-DHDCSXOGSA-N -1 1 396.399 2.860 40 10 GFCBMM O=C1[N-]C(=S)NC(=O)C1=Cc1cc(Cl)ccc1OCc1cccc(F)c1 ZINC000408884690 231124882 /nfs/dbraw/zinc/12/48/82/231124882.db2.gz UWFPKWRFSOSRPI-UHFFFAOYSA-N -1 1 390.823 2.972 40 10 GFCBMM O=C([O-])c1ccc(/C=C2\SC(=S)N(NC(=O)c3cccs3)C2=O)cc1 ZINC000409328348 231189884 /nfs/dbraw/zinc/18/98/84/231189884.db2.gz SQBHQKBUSWJROA-WQLSENKSSA-N -1 1 390.467 2.993 40 10 GFCBMM CC1=NN(c2nn[nH]n2)C(=O)C1=Cc1ccc(-c2ccc(Cl)c(C(=O)[O-])c2)o1 ZINC000012412859 207306453 /nfs/dbraw/zinc/30/64/53/207306453.db2.gz APTWCZFXQQUWJY-XFFZJAGNSA-N -1 1 398.766 2.617 40 10 GFCBMM CCCCOC(=O)c1ccc(-c2ccc(C=C3C(=O)[N-]C(=S)NC3=O)o2)cc1 ZINC000113835932 528564797 /nfs/dbraw/zinc/56/47/97/528564797.db2.gz LVOKBAVCVDFBPW-UHFFFAOYSA-N -1 1 398.440 2.818 40 10 GFCBMM CN1C(=O)/C(=C\c2ccc(-c3ccc(Cl)c([N+](=O)[O-])c3)o2)C(=O)[N-]C1=S ZINC000408915056 530039686 /nfs/dbraw/zinc/03/96/86/530039686.db2.gz UDHXUXXLDMSAGW-YFHOEESVSA-N -1 1 391.792 2.765 40 10 GFCBMM COc1ccc(/C=C2\C(=O)NC(=S)N(c3ccc(C(=O)[O-])cc3)C2=O)c(C)c1 ZINC000409189286 231176342 /nfs/dbraw/zinc/17/63/42/231176342.db2.gz ORZPZSDECCMXKK-MHWRWJLKSA-N -1 1 396.424 2.533 40 10 GFCBMM C[C@H]1CC(C)(C)N(C)c2cc(Cl)c(C=C3C(=O)[N-]C(=S)NC3=O)cc21 ZINC000113778632 136192195 /nfs/dbraw/zinc/19/21/95/136192195.db2.gz LBJOFDZOEDABLZ-VIFPVBQESA-N -1 1 377.897 2.976 40 10 GFCBMM COc1ccc(C=C2C(=O)[N-]C(=S)NC2=O)c(OCc2ccc(C)c(C)c2)c1 ZINC000408880660 533434411 /nfs/dbraw/zinc/43/44/11/533434411.db2.gz GOFIWONCMUDLGU-UHFFFAOYSA-N -1 1 396.468 2.805 40 10 GFCBMM O=C1[N-]C(=O)/C(=C/c2ccccc2Cc2ccccc2Br)C(=O)N1 ZINC000408866980 534784185 /nfs/dbraw/zinc/78/41/85/534784185.db2.gz JIUUTHUYOBLOQQ-UHFFFAOYSA-N -1 1 385.217 2.789 40 10 GFCBMM O=C1[N-]C(=O)/C(=C\c2ccccc2Cc2ccccc2Br)C(=O)N1 ZINC000408866980 534784186 /nfs/dbraw/zinc/78/41/86/534784186.db2.gz JIUUTHUYOBLOQQ-UHFFFAOYSA-N -1 1 385.217 2.789 40 10 GFCBMM COc1ccc(C=C2C(=O)[N-]C(=S)N(C)C2=O)cc1OCc1ccccc1 ZINC000408914580 231130820 /nfs/dbraw/zinc/13/08/20/231130820.db2.gz QWWDDQQVSZYGJM-XNTDXEJSSA-N -1 1 382.441 2.531 40 10 GFCBMM CC(C)CNC(=O)Nc1ccc(S(=O)(=O)[N-]c2ccc3c(c2)OCO3)cc1 ZINC000408593384 528050731 /nfs/dbraw/zinc/05/07/31/528050731.db2.gz MNTCDAFAXCESEY-UHFFFAOYSA-N -1 1 391.449 2.994 40 10 GFCBMM Cc1ccc(N2C(=O)/C(=C/c3ccc([O-])c([N+](=O)[O-])c3)C(=O)NC2=S)cc1C ZINC000059426362 570657047 /nfs/dbraw/zinc/65/70/47/570657047.db2.gz TWMLUICGRWTGRI-RIYZIHGNSA-N -1 1 397.412 2.749 40 10 GFCBMM CCc1ccccc1N1C(=O)/C(=C/c2ccc([O-])c([N+](=O)[O-])c2)C(=O)NC1=S ZINC000408904896 529586524 /nfs/dbraw/zinc/58/65/24/529586524.db2.gz QCNQDUVRMGWYGV-UKTHLTGXSA-N -1 1 397.412 2.694 40 10 GFCBMM CCc1ccc(N2C(=O)/C(=C/c3ccc([O-])c([N+](=O)[O-])c3)C(=O)NC2=S)cc1 ZINC000408965290 529662430 /nfs/dbraw/zinc/66/24/30/529662430.db2.gz VIEHZGKWXPJUAO-NTEUORMPSA-N -1 1 397.412 2.694 40 10 GFCBMM COc1cc(/C=C2/C(=O)[N-]C(=O)NC2=O)cc(Cl)c1Cc1cccc(F)c1 ZINC000408867226 533717409 /nfs/dbraw/zinc/71/74/09/533717409.db2.gz KDDHRTCTKIPDSP-UHFFFAOYSA-N -1 1 388.782 2.828 40 10 GFCBMM COc1cc(/C=C2\C(=O)[N-]C(=O)NC2=O)cc(Cl)c1Cc1cccc(F)c1 ZINC000408867226 533717417 /nfs/dbraw/zinc/71/74/17/533717417.db2.gz KDDHRTCTKIPDSP-UHFFFAOYSA-N -1 1 388.782 2.828 40 10 GFCBMM Cc1[n-]n(-c2ccccc2)c(=O)c1C=Nc1ccc(C(=O)N2CCOCC2)cc1 ZINC000101135770 570996699 /nfs/dbraw/zinc/99/66/99/570996699.db2.gz QUHLHHVJYUVQPX-HKWRFOASSA-N -1 1 390.443 2.878 40 10 GFCBMM CCOc1cc(C=C2C(=O)[N-]C(=S)N(C)C2=O)ccc1OCc1ccccc1 ZINC000408908141 528197462 /nfs/dbraw/zinc/19/74/62/528197462.db2.gz BCNJYZTWDJMXKV-LFIBNONCSA-N -1 1 396.468 2.921 40 10 GFCBMM Cc1ccc(Sc2ccc(C=C3C(=O)[N-]C(=S)NC3=O)cc2[N+](=O)[O-])cc1 ZINC000006233980 570473093 /nfs/dbraw/zinc/47/30/93/570473093.db2.gz OLVOOLQDQHOHFT-UHFFFAOYSA-N -1 1 399.453 2.969 40 10 GFCBMM O=C1[N-]C(=S)NC(=O)C1=Cc1ccc(OCc2cccc(F)c2)c(Cl)c1 ZINC000408887760 231124644 /nfs/dbraw/zinc/12/46/44/231124644.db2.gz TUSVWEQKVXGTDA-UHFFFAOYSA-N -1 1 390.823 2.972 40 10 GFCBMM Cc1cc(C)cc(N2C(=O)/C(=C/c3ccc([O-])c([N+](=O)[O-])c3)C(=O)NC2=S)c1 ZINC000408904416 231127677 /nfs/dbraw/zinc/12/76/77/231127677.db2.gz JCYJABYJFPFHTL-RIYZIHGNSA-N -1 1 397.412 2.749 40 10 GFCBMM Cc1cccc(N2C(=O)/C(=C/c3ccc([O-])c([N+](=O)[O-])c3)C(=O)NC2=S)c1C ZINC000408905168 231128296 /nfs/dbraw/zinc/12/82/96/231128296.db2.gz UOFADAOWBSZTFR-MDWZMJQESA-N -1 1 397.412 2.749 40 10 GFCBMM CSc1ccc(S(=O)(=O)[N-]c2ccc3c(c2)OCO3)cc1NC(C)=O ZINC000222744324 553055734 /nfs/dbraw/zinc/05/57/34/553055734.db2.gz FARJERXZPVJYQH-UHFFFAOYSA-N -1 1 380.447 2.896 40 10 GFCBMM O=C1[N-]C(=S)S/C1=C\c1ccc(OS(=O)(=O)c2ccccc2)cc1 ZINC000002961364 570320396 /nfs/dbraw/zinc/32/03/96/570320396.db2.gz NQXOAJCOJKBVOE-UVTDQMKNSA-N -1 1 377.468 2.943 40 10 GFCBMM COc1ccc(C=C2C(=O)[N-]C(=S)NC2=O)c(OCc2cc(C)cc(C)c2)c1 ZINC000408883199 533433774 /nfs/dbraw/zinc/43/37/74/533433774.db2.gz RWJOUTDUOGIVCF-UHFFFAOYSA-N -1 1 396.468 2.805 40 10 GFCBMM CN1C(=O)/C(=C/c2ccc(-c3cccc(Br)c3)o2)C(=O)[N-]C1=S ZINC000408917303 530039852 /nfs/dbraw/zinc/03/98/52/530039852.db2.gz QTFJUSGLSBUMHW-XYOKQWHBSA-N -1 1 391.246 2.966 40 10 GFCBMM O=C1NC(=O)N(Cc2ccco2)C(=O)/C1=C/c1cc(Cl)c([O-])c(Cl)c1 ZINC000409373485 534783997 /nfs/dbraw/zinc/78/39/97/534783997.db2.gz UEEFLTYCAQBCRN-ONNFQVAWSA-N -1 1 381.171 2.954 40 10 GFCBMM CCOc1ccc(S(=O)(=O)[N-]c2ccc3c(c2)OCO3)cc1NC(=O)CC ZINC000408699304 528589257 /nfs/dbraw/zinc/58/92/57/528589257.db2.gz WCECMEHKNDDUDX-UHFFFAOYSA-N -1 1 392.433 2.963 40 10 GFCBMM Cc1[n-]n(-c2ccc(C)c(C)c2)c(=O)c1C=Nc1ccc(S(N)(=O)=O)cc1 ZINC000100922839 570279314 /nfs/dbraw/zinc/27/93/14/570279314.db2.gz UASVOWZBPFDNOC-WQRHYEAKSA-N -1 1 384.461 2.669 40 10 GFCBMM O=C1[N-]C(=S)S/C1=C\c1cccc(OS(=O)(=O)c2ccccc2)c1 ZINC000408886751 231124919 /nfs/dbraw/zinc/12/49/19/231124919.db2.gz IVVXBOHDIHHRRV-UVTDQMKNSA-N -1 1 377.468 2.943 40 10 GFCBMM COc1cc(C=C2C(=O)[N-]C(=S)N(C)C2=O)ccc1OCc1ccccc1 ZINC000408912425 533472384 /nfs/dbraw/zinc/47/23/84/533472384.db2.gz QRXSJHANGBIDBP-XNTDXEJSSA-N -1 1 382.441 2.531 40 10 GFCBMM CCOC(=O)Cn1cc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)c2ccccc21 ZINC000033491297 206097640 /nfs/dbraw/zinc/09/76/40/206097640.db2.gz KPNVMVRTEIFUJQ-PDGQHHTCSA-N -1 1 389.411 2.666 40 10 GFCBMM COc1cc(C=C2C(=O)[N-]C(=S)NC2=O)ccc1OCc1ccc(C)c(C)c1 ZINC000408866241 533717651 /nfs/dbraw/zinc/71/76/51/533717651.db2.gz GHTNNYFRHJNUHK-UHFFFAOYSA-N -1 1 396.468 2.805 40 10 GFCBMM Cc1cc(/C=C2\C(=O)[N-]C(=O)NC2=O)c(C)n1-c1ccccc1Br ZINC000408999679 534144384 /nfs/dbraw/zinc/14/43/84/534144384.db2.gz RYENMRPJRFOWGF-UHFFFAOYSA-N -1 1 388.221 2.606 40 10 GFCBMM Cc1cc(/C=C2/C(=O)[N-]C(=O)NC2=O)c(C)n1-c1ccccc1Br ZINC000408999679 534144386 /nfs/dbraw/zinc/14/43/86/534144386.db2.gz RYENMRPJRFOWGF-UHFFFAOYSA-N -1 1 388.221 2.606 40 10 GFCBMM CCN1C(=O)/C(=C/c2ccc(-c3cc([N+](=O)[O-])ccc3C)o2)C(=O)[N-]C1=S ZINC000409392690 528943119 /nfs/dbraw/zinc/94/31/19/528943119.db2.gz RHUZWXCQHSGZLE-NTEUORMPSA-N -1 1 385.401 2.810 40 10 GFCBMM O=C1[N-]C(=S)NC(=O)C1=Cc1ccc2c(ccn2Cc2cccc(F)c2)c1 ZINC000409249483 231187284 /nfs/dbraw/zinc/18/72/84/231187284.db2.gz UIMIXRUBQTUOGY-UHFFFAOYSA-N -1 1 379.416 2.743 40 10 GFCBMM CCOC(=O)COc1c(Cl)cc(C=C2SC(=S)[N-]C2=O)cc1OC ZINC000409343061 528841975 /nfs/dbraw/zinc/84/19/75/528841975.db2.gz DHSXIVXQIOKOQD-IZZDOVSWSA-N -1 1 387.866 2.779 40 10 GFCBMM CC1=CC(C)(C)N(C)c2cc(Cl)c(C=C3C(=O)[N-]C(=S)NC3=O)cc21 ZINC000113815553 136192065 /nfs/dbraw/zinc/19/20/65/136192065.db2.gz KRAPCFPRESFSGK-UHFFFAOYSA-N -1 1 375.881 2.886 40 10 GFCBMM COc1cc(-c2ccc(C=C3C(=O)[N-]C(=S)NC3=O)o2)c(OC)cc1Cl ZINC000408977898 533453868 /nfs/dbraw/zinc/45/38/68/533453868.db2.gz YUZQNXMEHJTFPU-UHFFFAOYSA-N -1 1 392.820 2.532 40 10 GFCBMM CCOC(=O)Nc1cc(S(=O)(=O)[N-]c2ccc3c(c2)OCO3)ccc1OC ZINC000408588836 529107084 /nfs/dbraw/zinc/10/70/84/529107084.db2.gz ZIIIWXDDENVJFN-UHFFFAOYSA-N -1 1 394.405 2.793 40 10 GFCBMM COc1ccc2[nH]c(-c3ccccc3)c(C=C3C(=O)[N-]C(=S)NC3=O)c2c1 ZINC000408785378 533230432 /nfs/dbraw/zinc/23/04/32/533230432.db2.gz YXRBKMXHIPEQPB-UHFFFAOYSA-N -1 1 377.425 2.758 40 10 GFCBMM O=c1[nH]c(N2CCCC2)nc2c1C[N@@H+](Cc1ccc(N3CCCC3)c(F)c1)CC2 ZINC000072389568 211107946 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GFCBMM CCN1C(=O)/C(=C/c2cc(C)n(-c3ccc(N(C)C)cc3)c2C)C(=O)[N-]C1=S ZINC000409393565 528943777 /nfs/dbraw/zinc/94/37/77/528943777.db2.gz YOCDNFNUJNTQGV-LDADJPATSA-N -1 1 396.516 2.807 40 10 GFCBMM CCCCOc1cc(N(CC)CC)ccc1C=C1C(=O)[N-]C(=S)NC1=O ZINC000016639136 210193083 /nfs/dbraw/zinc/19/30/83/210193083.db2.gz BLZMSOBNSYPXJP-UHFFFAOYSA-N -1 1 375.494 2.626 40 10 GFCBMM Cc1cc(/C=C2\C(=O)[N-]C(=O)NC2=O)c(C)n1-c1cccc(Br)c1 ZINC000408994646 534143840 /nfs/dbraw/zinc/14/38/40/534143840.db2.gz IIDGOCKAIXWYBI-UHFFFAOYSA-N -1 1 388.221 2.606 40 10 GFCBMM Cc1cc(/C=C2/C(=O)[N-]C(=O)NC2=O)c(C)n1-c1cccc(Br)c1 ZINC000408994646 534143845 /nfs/dbraw/zinc/14/38/45/534143845.db2.gz IIDGOCKAIXWYBI-UHFFFAOYSA-N -1 1 388.221 2.606 40 10 GFCBMM COc1cc(/C=C2/C(=O)N(C(=O)c3ccccc3[O-])N=C2C)cc(OC)c1OC ZINC000005842741 570458819 /nfs/dbraw/zinc/45/88/19/570458819.db2.gz DTBDBKHBMOFRPV-OQLLNIDSSA-N -1 1 396.399 2.860 40 10 GFCBMM O=C1[N-]C(=S)NC(=O)C1=Cc1ccc(Sc2cccc3cccnc32)o1 ZINC000408993531 570691940 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