smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN(C)c1ccc(C[N-]S(=O)(=O)c2cn(C)c(=O)n(C)c2=O)cc1 ZINC000015334885 220152434 /nfs/dbraw/zinc/15/24/34/220152434.db2.gz AQEBYBINIOEOMQ-UHFFFAOYSA-N -1 1 352.416 -0.372 20 10 FBCDMM COCCN1C(=O)C(=CNCCCOC[C@@H]2CCCO2)C(=O)[N-]C1=S ZINC000052536805 484266563 /nfs/dbraw/zinc/26/65/63/484266563.db2.gz XDRFTUAJMRHZFS-IXJPEXDMSA-N -1 1 371.459 -0.065 20 10 FBCDMM COCCN1C(=O)C(=CNCCCOC[C@H]2CCCO2)C(=O)[N-]C1=S ZINC000052536806 484267969 /nfs/dbraw/zinc/26/79/69/484267969.db2.gz XDRFTUAJMRHZFS-YGYTWAPGSA-N -1 1 371.459 -0.065 20 10 FBCDMM COCCN1C(=O)C(=CNCCCN2CCCC2=O)C(=O)[N-]C1=S ZINC000060861212 484432428 /nfs/dbraw/zinc/43/24/28/484432428.db2.gz LXLYXNZMFWMBIL-KHPPLWFESA-N -1 1 354.432 -0.638 20 10 FBCDMM COCCN1C(=O)C(=CN[C@@H](CC(C)C)C(=O)OC)C(=O)[N-]C1=S ZINC000060864675 484432006 /nfs/dbraw/zinc/43/20/06/484432006.db2.gz BYNFTMDGQWEQEM-IEHMKBBKSA-N -1 1 357.432 -0.063 20 10 FBCDMM Cc1cc(N(C)C)ccc1C[N-]S(=O)(=O)c1cn(C)c(=O)n(C)c1=O ZINC000115592840 661361277 /nfs/dbraw/zinc/36/12/77/661361277.db2.gz YBWIDANQWQCUIA-UHFFFAOYSA-N -1 1 366.443 -0.063 20 10 FBCDMM CCNc1nc2nnc(SCC(=O)Nc3nn[n-]n3)n2c(NCC)n1 ZINC000263992889 484315097 /nfs/dbraw/zinc/31/50/97/484315097.db2.gz HBXAPIQVNWLJHT-UHFFFAOYSA-N -1 1 364.399 -0.373 20 10 FBCDMM CCNc1nc2nnc(SCC(=O)Nc3nnn[n-]3)n2c(NCC)n1 ZINC000263992889 484315090 /nfs/dbraw/zinc/31/50/90/484315090.db2.gz HBXAPIQVNWLJHT-UHFFFAOYSA-N -1 1 364.399 -0.373 20 10 FBCDMM COCCN1C(=O)C(=CNNc2nccnc2Cl)C(=O)[N-]C1=S ZINC000265076067 484352236 /nfs/dbraw/zinc/35/22/36/484352236.db2.gz OYYUNHRTDRQRBT-SREVYHEPSA-N -1 1 356.795 -0.180 20 10 FBCDMM COc1cccc(C[N-]S(=O)(=O)c2cn(C)c(=O)n(C)c2=O)c1O ZINC000269863308 483487163 /nfs/dbraw/zinc/48/71/63/483487163.db2.gz ZMZKBZNXAQRMLO-UHFFFAOYSA-N -1 1 355.372 -0.723 20 10 FBCDMM COCCN1C(=O)C(=CNNc2nccnc2OC)C(=O)[N-]C1=S ZINC000273923378 483630100 /nfs/dbraw/zinc/63/01/00/483630100.db2.gz JEDYGJZAXPHZLP-FPLPWBNLSA-N -1 1 352.376 -0.825 20 10 FBCDMM O=C(N[C@@H]1CC(=O)N(CCN2CCOCC2)C1)c1c(F)ccc(O)c1[O-] ZINC000276549739 483677842 /nfs/dbraw/zinc/67/78/42/483677842.db2.gz KEGDITNHCFKTEI-LLVKDONJSA-N -1 1 367.377 -0.100 20 10 FBCDMM O=C(N[C@H]1CC(=O)N(CCN2CCOCC2)C1)c1c(F)ccc(O)c1[O-] ZINC000276549742 483677430 /nfs/dbraw/zinc/67/74/30/483677430.db2.gz KEGDITNHCFKTEI-NSHDSACASA-N -1 1 367.377 -0.100 20 10 FBCDMM O=C(NC1CC1)C(=O)N1CCN(C(=O)c2c(F)ccc(O)c2[O-])CC1 ZINC000276581752 483677983 /nfs/dbraw/zinc/67/79/83/483677983.db2.gz OSFRSRZFCCOZQV-UHFFFAOYSA-N -1 1 351.334 -0.200 20 10 FBCDMM C[C@@H](NC(=O)c1c(F)ccc(O)c1[O-])C(=O)N1CCS(=O)(=O)CC1 ZINC000276620755 483677618 /nfs/dbraw/zinc/67/76/18/483677618.db2.gz QXIFKBIVXBLKLP-MRVPVSSYSA-N -1 1 360.363 -0.388 20 10 FBCDMM C[C@H](NC(=O)c1c(F)ccc(O)c1[O-])C(=O)N1CCS(=O)(=O)CC1 ZINC000276620759 483677666 /nfs/dbraw/zinc/67/76/66/483677666.db2.gz QXIFKBIVXBLKLP-QMMMGPOBSA-N -1 1 360.363 -0.388 20 10 FBCDMM O=C(CN1CCOCC1)N1CCN(C(=O)c2c(F)ccc(O)c2[O-])CC1 ZINC000276756325 483678729 /nfs/dbraw/zinc/67/87/29/483678729.db2.gz WQAWDABSAKMTAP-UHFFFAOYSA-N -1 1 367.377 -0.147 20 10 FBCDMM CN(C)C(=O)CNC(=O)C(=O)NCc1cccc(Br)c1[O-] ZINC000277450956 483679396 /nfs/dbraw/zinc/67/93/96/483679396.db2.gz HXCQJDQXQHILNG-UHFFFAOYSA-N -1 1 358.192 -0.025 20 10 FBCDMM COc1c([O-])c(CN2CCN3C(=O)C(=O)NC[C@H]3C2)ccc1[N+](=O)[O-] ZINC000278887973 483682685 /nfs/dbraw/zinc/68/26/85/483682685.db2.gz PCWVBLHKTFOGBL-JTQLQIEISA-N -1 1 350.331 -0.548 20 10 FBCDMM COc1c([O-])c(CN2CCN3C(=O)C(=O)NC[C@@H]3C2)ccc1[N+](=O)[O-] ZINC000278887976 483682177 /nfs/dbraw/zinc/68/21/77/483682177.db2.gz PCWVBLHKTFOGBL-SNVBAGLBSA-N -1 1 350.331 -0.548 20 10 FBCDMM COCCN1C(=O)C(=CNNc2cncc(Cl)n2)C(=O)[N-]C1=S ZINC000298289352 483577843 /nfs/dbraw/zinc/57/78/43/483577843.db2.gz DXMRRIDXYCGPRN-DAXSKMNVSA-N -1 1 356.795 -0.180 20 10 FBCDMM COCCN1C(=O)C(=CN[C@H](CC(C)C)C(=O)OC)C(=O)[N-]C1=S ZINC000299250652 483607645 /nfs/dbraw/zinc/60/76/45/483607645.db2.gz BYNFTMDGQWEQEM-HIJJYWJESA-N -1 1 357.432 -0.063 20 10 FBCDMM CN1CCc2cc(C[N-]S(=O)(=O)c3cn(C)c(=O)n(C)c3=O)ccc21 ZINC000372581237 484153441 /nfs/dbraw/zinc/15/34/41/484153441.db2.gz CCTONLJEPOFJIB-UHFFFAOYSA-N -1 1 364.427 -0.445 20 10 FBCDMM O=C1COc2cc([N+](=O)[O-])c(NC=C3C(=O)[N-]C(=S)NC3=O)cc2N1 ZINC000730996651 662208273 /nfs/dbraw/zinc/20/82/73/662208273.db2.gz VFLUTBLJXHNXGA-UHFFFAOYSA-N -1 1 363.311 -0.248 20 10 FBCDMM COc1ccc(O)c(CNc2c(-c3nn[n-]n3)c(=O)n(C)c(=O)n2C)c1 ZINC000737107020 598914448 /nfs/dbraw/zinc/91/44/48/598914448.db2.gz YLQALAXBSCBKQQ-UHFFFAOYSA-N -1 1 359.346 -0.410 20 10 FBCDMM COc1cccc(CNc2c(-c3nn[n-]n3)c(=O)n(C)c(=O)n2C)c1O ZINC000737131831 598456504 /nfs/dbraw/zinc/45/65/04/598456504.db2.gz FFNPZGARVSKMTP-UHFFFAOYSA-N -1 1 359.346 -0.410 20 10 FBCDMM COc1ccc(O)c([C@@H](C)[N-]S(=O)(=O)c2cn(C)c(=O)n(C)c2=O)c1 ZINC000751319321 660629205 /nfs/dbraw/zinc/62/92/05/660629205.db2.gz VPTQDDLCHIZTNQ-SECBINFHSA-N -1 1 369.399 -0.162 20 10 FBCDMM COc1ccc(O)c([C@H](C)[N-]S(=O)(=O)c2cn(C)c(=O)n(C)c2=O)c1 ZINC000751319348 660629221 /nfs/dbraw/zinc/62/92/21/660629221.db2.gz VPTQDDLCHIZTNQ-VIFPVBQESA-N -1 1 369.399 -0.162 20 10 FBCDMM COc1ccc(O)c(C[N-]S(=O)(=O)c2cn(C)c(=O)n(C)c2=O)c1 ZINC000751415118 660630338 /nfs/dbraw/zinc/63/03/38/660630338.db2.gz KTXNVQUYLWCNIP-UHFFFAOYSA-N -1 1 355.372 -0.723 20 10 FBCDMM NC(=O)c1cnn2c1nccc2C(=O)Nc1nc(C2=S=CC=C2)n[n-]1 ZINC000763806621 660720928 /nfs/dbraw/zinc/72/09/28/660720928.db2.gz QGPBQHMGXIKECQ-UHFFFAOYSA-N -1 1 354.355 -0.176 20 10 FBCDMM NC(=O)c1cnn2c1nccc2C(=O)Nc1n[n-]c(C2=S=CC=C2)n1 ZINC000763806621 660720923 /nfs/dbraw/zinc/72/09/23/660720923.db2.gz QGPBQHMGXIKECQ-UHFFFAOYSA-N -1 1 354.355 -0.176 20 10 FBCDMM NC(=O)C[N-]S(=O)(=O)c1ccc(C(=O)NCc2ccccc2O)o1 ZINC000769358864 660762346 /nfs/dbraw/zinc/76/23/46/660762346.db2.gz CBZSEUAFXHTQDA-UHFFFAOYSA-N -1 1 353.356 -0.321 20 10 FBCDMM CS(=O)(=O)Nc1ccc([O-])c(C(=O)Nc2ccn(CC(N)=O)n2)c1 ZINC000769717679 660765535 /nfs/dbraw/zinc/76/55/35/660765535.db2.gz WXPDEZRNXFHNCC-UHFFFAOYSA-N -1 1 353.360 -0.302 20 10 FBCDMM COCCN1C(=O)C(=CNNc2ncncc2Cl)C(=O)[N-]C1=S ZINC000780142095 660839980 /nfs/dbraw/zinc/83/99/80/660839980.db2.gz CEBVQDUKBARRGA-DAXSKMNVSA-N -1 1 356.795 -0.180 20 10 FBCDMM COCCN1C(=O)C(=CNNc2ncncc2Cl)C(=O)[N-]C1=S ZINC000780142096 660839939 /nfs/dbraw/zinc/83/99/39/660839939.db2.gz CEBVQDUKBARRGA-QPJJXVBHSA-N -1 1 356.795 -0.180 20 10 FBCDMM NS(=O)(=O)N1CCC(C(=O)OCC(=O)c2ccc([O-])c(O)c2)CC1 ZINC000782678147 660854223 /nfs/dbraw/zinc/85/42/23/660854223.db2.gz ZHASDMGJMGHAPQ-UHFFFAOYSA-N -1 1 358.372 -0.261 20 10 FBCDMM Cn1cc(S(=O)(=O)NCC(=O)OCC(=O)c2ccc([O-])c(O)c2)cn1 ZINC000782857873 660855687 /nfs/dbraw/zinc/85/56/87/660855687.db2.gz OVSUIGGCNPWDAR-UHFFFAOYSA-N -1 1 369.355 -0.464 20 10 FBCDMM CCN1CCN(CC(=O)OCC(=O)c2ccc([O-])c(O)c2)C(=O)C1=O ZINC000782895133 660856046 /nfs/dbraw/zinc/85/60/46/660856046.db2.gz ZNYCMFBGJRMIDK-UHFFFAOYSA-N -1 1 350.327 -0.486 20 10 FBCDMM NS(=O)(=O)c1cnn(CC(=O)OCC(=O)c2ccc([O-])c(O)c2)c1 ZINC000783322622 660858344 /nfs/dbraw/zinc/85/83/44/660858344.db2.gz DUZGSEPIPHLLIJ-UHFFFAOYSA-N -1 1 355.328 -0.632 20 10 FBCDMM NS(=O)(=O)c1cnn(CCC(=O)OCC(=O)c2ccc([O-])c(O)c2)c1 ZINC000783338406 660858355 /nfs/dbraw/zinc/85/83/55/660858355.db2.gz WYKMDZNERXKFDL-UHFFFAOYSA-N -1 1 369.355 -0.242 20 10 FBCDMM Cn1cnc(S(=O)(=O)NCC(=O)OCC(=O)c2ccc([O-])c(O)c2)c1 ZINC000784085680 660861812 /nfs/dbraw/zinc/86/18/12/660861812.db2.gz UIQYYDATBNGFPS-UHFFFAOYSA-N -1 1 369.355 -0.464 20 10 FBCDMM CCOCCS(=O)(=O)NCC(=O)OCC(=O)c1ccc([O-])c(O)c1 ZINC000784123745 660862022 /nfs/dbraw/zinc/86/20/22/660862022.db2.gz VFRLIFJLCGJNFJ-UHFFFAOYSA-N -1 1 361.372 -0.220 20 10 FBCDMM COCCCS(=O)(=O)NCC(=O)OCC(=O)c1ccc([O-])c(O)c1 ZINC000784261022 660862568 /nfs/dbraw/zinc/86/25/68/660862568.db2.gz HVGUQOTWIQJYDM-UHFFFAOYSA-N -1 1 361.372 -0.220 20 10 FBCDMM COc1ccc(C[N-]S(=O)(=O)c2cn(C)c(=O)n(C)c2=O)c(O)c1 ZINC000795363471 660939431 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