smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cccn2c(=O)c(C=C3SC(=S)[N-]C3=O)c(NCc3ccco3)nc12 ZINC000100617655 205609742 /nfs/dbraw/zinc/60/97/42/205609742.db2.gz REHKRHHZTFJZMV-JYRVWZFOSA-N -1 1 398.469 2.697 50 10 GFCAMM CC(C)COC(=O)c1ccc(-c2ccc(C=C3C(=O)[N-]C(=S)NC3=O)o2)cc1 ZINC000000667048 570215420 /nfs/dbraw/zinc/21/54/20/570215420.db2.gz YQQGESNJYGCSGD-UHFFFAOYSA-N -1 1 398.440 2.674 50 10 GFCAMM CCn1c(C)cc(/C=C2\C(=O)NC(=S)N(c3ccc(C(=O)[O-])cc3)C2=O)c1C ZINC000004739723 204071778 /nfs/dbraw/zinc/07/17/78/204071778.db2.gz RHDJEBLCGQAOFJ-MHWRWJLKSA-N -1 1 397.456 2.654 50 10 GFCAMM O=C([O-])c1ccc(N2C(=O)/C(=C/c3ccc(Cl)s3)C(=O)NC2=S)cc1 ZINC000004746554 204072938 /nfs/dbraw/zinc/07/29/38/204072938.db2.gz JCOCBNQZENMXCO-YRNVUSSQSA-N -1 1 392.845 2.931 50 10 GFCAMM CCCCN1C(=O)C(=CNN2CCCC[C@H]2c2cccnc2)C(=O)[N-]C1=S ZINC000006783069 204204164 /nfs/dbraw/zinc/20/41/64/204204164.db2.gz IOJHLKWDWHPVMR-MDJJKAFGSA-N -1 1 387.509 2.881 50 10 GFCAMM Cc1[n-]n([C@@H]2CCS(=O)(=O)C2)c(=O)c1C=Nc1ccc(Cl)cc1Cl ZINC000101468500 205622925 /nfs/dbraw/zinc/62/29/25/205622925.db2.gz AWEUTCNEMZHQHN-LAPSENCUSA-N -1 1 388.276 2.694 50 10 GFCAMM O=C1[N-]C(=S)NC(=O)/C1=C/c1ccc(Oc2nc(Cl)ncc2F)cc1 ZINC000096527200 206123379 /nfs/dbraw/zinc/12/33/79/206123379.db2.gz FIDSRLGDTPABEU-UHFFFAOYSA-N -1 1 378.772 2.816 50 10 GFCAMM O=C1[N-]C(=S)NC(=O)/C1=C\c1ccc(Oc2nc(Cl)ncc2F)cc1 ZINC000096527200 206123383 /nfs/dbraw/zinc/12/33/83/206123383.db2.gz FIDSRLGDTPABEU-UHFFFAOYSA-N -1 1 378.772 2.816 50 10 GFCAMM O=C1[N-]C(=S)NC(=O)C1=Cc1ccc(Oc2nc(Cl)ncc2F)cc1 ZINC000096527200 206123387 /nfs/dbraw/zinc/12/33/87/206123387.db2.gz FIDSRLGDTPABEU-UHFFFAOYSA-N -1 1 378.772 2.816 50 10 GFCAMM Cc1ccc(N2[N-]C(=O)/C(=C\c3ccc(N4CCOCC4)cc3)C2=O)c(C)c1 ZINC000211008806 570736199 /nfs/dbraw/zinc/73/61/99/570736199.db2.gz UAAYMTCSBSCBET-XMHGGMMESA-N -1 1 377.444 2.601 50 10 GFCAMM O=C(CN1C(=O)C(=C2SC(=S)[N-]C2=O)c2ccccc21)Nc1ccccc1 ZINC000012614290 570690996 /nfs/dbraw/zinc/69/09/96/570690996.db2.gz CPCUFDDSGFDQMR-NXVVXOECSA-N -1 1 395.465 2.531 50 10 GFCAMM Cc1[nH]n(-c2ccccc2)c(=O)c1CN=Nc1nnc2c3ccccc3nc-2[n-]1 ZINC000015018420 570872349 /nfs/dbraw/zinc/87/23/49/570872349.db2.gz VGDNNEFKAQPECJ-RVDMUPIBSA-N -1 1 384.403 2.729 50 10 GFCAMM Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)[N-]c1ccc(N=Nc2ccccc2)cc1 ZINC000005005006 204102491 /nfs/dbraw/zinc/10/24/91/204102491.db2.gz LKLOOZOBFYZODO-QZQOTICOSA-N -1 1 385.405 2.588 50 10 GFCAMM Cc1sc2nc(SCC(=O)c3ccc([O-])c(O)c3)n(C)c(=O)c2c1C ZINC000016755672 551112154 /nfs/dbraw/zinc/11/21/54/551112154.db2.gz FQHSVDSHMVWKCQ-UHFFFAOYSA-N -1 1 376.459 2.998 50 10 GFCAMM CCC12CN3CC(CC)(CN(C1)C3c1cc(Br)ccc1[O-])C2O ZINC000019320171 551114645 /nfs/dbraw/zinc/11/46/45/551114645.db2.gz FQPJBYCNUFDVLA-UHFFFAOYSA-N -1 1 381.314 2.952 50 10 GFCAMM Cc1[n-]n(-c2ccc(C)cc2)c(=O)c1C=Nc1ccc(S(=O)(=O)N(C)C)cc1 ZINC000006169178 204168180 /nfs/dbraw/zinc/16/81/80/204168180.db2.gz GLJURYRWEQCABW-UYRXBGFRSA-N -1 1 398.488 2.964 50 10 GFCAMM COc1cc([N+](=O)[O-])ccc1-c1ccc(C=C2C(=O)[N-]C(=S)N(C)C2=O)o1 ZINC000033333060 206098154 /nfs/dbraw/zinc/09/81/54/206098154.db2.gz SCVKJZGAQVVCSF-WQLSENKSSA-N -1 1 387.373 2.960 50 10 GFCAMM O=C1[N-]C(=S)NC(=O)/C1=C\c1ccccc1OCc1ccc([N+](=O)[O-])cc1 ZINC000001085911 570751607 /nfs/dbraw/zinc/75/16/07/570751607.db2.gz KSEGUYJLIPPXJP-UHFFFAOYSA-N -1 1 383.385 2.928 50 10 GFCAMM O=C1[N-]C(=S)NC(=O)/C1=C/c1ccccc1OCc1ccc([N+](=O)[O-])cc1 ZINC000001085911 570751611 /nfs/dbraw/zinc/75/16/11/570751611.db2.gz KSEGUYJLIPPXJP-UHFFFAOYSA-N -1 1 383.385 2.928 50 10 GFCAMM O=C1[N-]C(=S)NC(=O)C1=Cc1ccccc1OCc1ccc([N+](=O)[O-])cc1 ZINC000001085911 570751615 /nfs/dbraw/zinc/75/16/15/570751615.db2.gz KSEGUYJLIPPXJP-UHFFFAOYSA-N -1 1 383.385 2.928 50 10 GFCAMM CC[C@@H](C)Oc1ccc(C=C2C(=O)[N-]C(=S)N(C)C2=O)cc1Br ZINC000004672633 204061705 /nfs/dbraw/zinc/06/17/05/204061705.db2.gz ATYVAXQMHFOWCK-MXFUOJGSSA-N -1 1 397.294 2.883 50 10 GFCAMM Cc1ccc(OCCOc2cccc(C=C3C(=O)[N-]C(=S)NC3=O)c2)c(C)c1 ZINC000002977094 206212353 /nfs/dbraw/zinc/21/23/53/206212353.db2.gz JZDSQARWLNTVCA-UHFFFAOYSA-N -1 1 396.468 2.676 50 10 GFCAMM CC1=NN(c2nn[n-]n2)C(=O)C1=Cc1ccc(-c2ccc(Cl)c([N+](=O)[O-])c2)o1 ZINC000012412863 570419147 /nfs/dbraw/zinc/41/91/47/570419147.db2.gz LFGHRKRFYYRIMG-XFFZJAGNSA-N -1 1 399.754 2.827 50 10 GFCAMM Cc1ccccc1Cn1cc(C=C2C(=O)[N-]C(=S)NC2=O)c2ccccc21 ZINC000001168742 206211696 /nfs/dbraw/zinc/21/16/96/206211696.db2.gz FDDFAZIFDPHEMR-UHFFFAOYSA-N -1 1 375.453 2.912 50 10 GFCAMM CCc1ccc(NC(=O)CSc2nc(-c3ccco3)nc3cc(=O)[n-]n32)cc1 ZINC000015732623 570223746 /nfs/dbraw/zinc/22/37/46/570223746.db2.gz JISPBNWXJVHLNQ-UHFFFAOYSA-N -1 1 395.444 2.971 50 10 GFCAMM Cc1[n-]n(-c2ccc(Cl)cc2)c(=O)c1C=Nc1ccc2c(c1)C(=O)NC2=O ZINC000101125073 570815824 /nfs/dbraw/zinc/81/58/24/570815824.db2.gz PPCBRJAMBBVCOY-CXUHLZMHSA-N -1 1 380.791 2.942 50 10 GFCAMM O=C1[N-]C(=S)NC(=O)C1=Cc1cn(CCOc2ccccc2)c2ccccc12 ZINC000000813034 570365145 /nfs/dbraw/zinc/36/51/45/570365145.db2.gz UHDMEZOEZXABPP-UHFFFAOYSA-N -1 1 391.452 2.635 50 10 GFCAMM O=C1[N-]C(=S)NC(=O)/C1=C\c1nc(-c2cccc([N+](=O)[O-])c2)n2ccccc12 ZINC000001795058 570425056 /nfs/dbraw/zinc/42/50/56/570425056.db2.gz VAUOSHAYGZZGEW-UHFFFAOYSA-N -1 1 393.384 2.664 50 10 GFCAMM O=C1[N-]C(=S)NC(=O)/C1=C/c1nc(-c2cccc([N+](=O)[O-])c2)n2ccccc12 ZINC000001795058 570425057 /nfs/dbraw/zinc/42/50/57/570425057.db2.gz VAUOSHAYGZZGEW-UHFFFAOYSA-N -1 1 393.384 2.664 50 10 GFCAMM O=C1[N-]C(=S)NC(=O)C1=Cc1nc(-c2cccc([N+](=O)[O-])c2)n2ccccc12 ZINC000001795058 570425060 /nfs/dbraw/zinc/42/50/60/570425060.db2.gz VAUOSHAYGZZGEW-UHFFFAOYSA-N -1 1 393.384 2.664 50 10 GFCAMM CCOc1cc(C=C2SC(=S)[N-]C2=O)cc(Cl)c1OCC(=O)OC ZINC000016213754 570917651 /nfs/dbraw/zinc/91/76/51/570917651.db2.gz GMWOIWWCWJYQFR-WDZFZDKYSA-N -1 1 387.866 2.779 50 10 GFCAMM O=C1[N-]C(=S)S/C1=C\c1c(=O)n2ccccc2nc1Oc1ccccc1 ZINC000016734840 570931639 /nfs/dbraw/zinc/93/16/39/570931639.db2.gz XINWTOXDOXMRHR-RAXLEYEMSA-N -1 1 381.438 2.976 50 10 GFCAMM Cc1cc(O)ccc1[N-]S(=O)(=O)c1ccc2c3c1cccc3C(=O)N(C)C2=O ZINC000094993264 209121706 /nfs/dbraw/zinc/12/17/06/209121706.db2.gz WSDLBJCEHWUYNT-UHFFFAOYSA-N -1 1 396.424 2.880 50 10 GFCAMM O=C1C[C@@H](c2ccc(O)c(O)c2)c2c(=O)[n-]c(SCc3ccccc3)nc2N1 ZINC000021784044 207235895 /nfs/dbraw/zinc/23/58/95/207235895.db2.gz IIJZCUNNIIDTNJ-ZDUSSCGKSA-N -1 1 395.440 2.948 50 10 GFCAMM O=C1[N-]C(=S)N(Cc2ccc(F)cc2)C(=O)C1=CNCCC1=CCCCC1 ZINC000101034877 208384485 /nfs/dbraw/zinc/38/44/85/208384485.db2.gz KZGRDXGBBMKXKR-SFQUDFHCSA-N -1 1 387.480 2.933 50 10 GFCAMM COc1cccc(/C=C2\C(=O)[N-]C(=O)NC2=O)c1OCc1ccccc1Cl ZINC000002775425 570515734 /nfs/dbraw/zinc/51/57/34/570515734.db2.gz ODAAVUONNJCGRA-UHFFFAOYSA-N -1 1 386.791 2.677 50 10 GFCAMM COc1cccc(/C=C2/C(=O)[N-]C(=O)NC2=O)c1OCc1ccccc1Cl ZINC000002775425 570515736 /nfs/dbraw/zinc/51/57/36/570515736.db2.gz ODAAVUONNJCGRA-UHFFFAOYSA-N -1 1 386.791 2.677 50 10 GFCAMM O=C1c2ccccc2C(=O)c2cc(S(=O)(=O)[N-]c3ccc(O)cc3)ccc21 ZINC000004147409 570359820 /nfs/dbraw/zinc/35/98/20/570359820.db2.gz CQXWZOXSWDZDPK-UHFFFAOYSA-N -1 1 379.393 2.968 50 10 GFCAMM COC(=O)c1ccc(-n2c(C)cc(/C=C3\C(=O)[N-]C(=S)NC3=O)c2C)cc1 ZINC000008743101 570538793 /nfs/dbraw/zinc/53/87/93/570538793.db2.gz WBIJQWXCICRCQR-UHFFFAOYSA-N -1 1 383.429 2.635 50 10 GFCAMM COC(=O)c1ccc(-n2c(C)cc(/C=C3/C(=O)[N-]C(=S)NC3=O)c2C)cc1 ZINC000008743101 570538796 /nfs/dbraw/zinc/53/87/96/570538796.db2.gz WBIJQWXCICRCQR-UHFFFAOYSA-N -1 1 383.429 2.635 50 10 GFCAMM COC(=O)c1ccc(-n2c(C)cc(C=C3C(=O)[N-]C(=S)NC3=O)c2C)cc1 ZINC000008743101 570538799 /nfs/dbraw/zinc/53/87/99/570538799.db2.gz WBIJQWXCICRCQR-UHFFFAOYSA-N -1 1 383.429 2.635 50 10 GFCAMM CCc1cc(C(=O)COc2ccccc2)c(O)c(C[N@H+]2CCC[C@@H]2C(=O)[O-])c1[O-] ZINC000005092957 570541143 /nfs/dbraw/zinc/54/11/43/570541143.db2.gz MLXYYCAWSWRSNG-GOSISDBHSA-N -1 1 399.443 2.971 50 10 GFCAMM O=C1[N-]C(=S)N(Cc2ccc(F)cc2)C(=O)C1=CNN1CCCCCC1 ZINC000006926324 570707722 /nfs/dbraw/zinc/70/77/22/570707722.db2.gz DFBPQRDACLHYPY-RVDMUPIBSA-N -1 1 376.457 2.674 50 10 GFCAMM O=[N+]([O-])c1cc(S(=O)(=O)Nc2ccc(O)cc2OC(F)(F)F)ccc1[O-] ZINC000170617698 570875119 /nfs/dbraw/zinc/87/51/19/570875119.db2.gz JKGBUPIBLZJMII-UHFFFAOYSA-N -1 1 394.283 2.705 50 10 GFCAMM Cc1cc(C)cc(OCCOc2ccc(C=C3C(=O)[N-]C(=S)NC3=O)cc2)c1 ZINC000002977141 209117454 /nfs/dbraw/zinc/11/74/54/209117454.db2.gz IOXQPKPBYCUSHM-UHFFFAOYSA-N -1 1 396.468 2.676 50 10 GFCAMM O=C1[N-]C(=O)/C(=C\c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)C(=O)N1 ZINC000002829825 570305383 /nfs/dbraw/zinc/30/53/83/570305383.db2.gz UQMDUEMGMULDMT-UHFFFAOYSA-N -1 1 392.802 2.942 50 10 GFCAMM O=C1[N-]C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)C(=O)N1 ZINC000002829825 570305384 /nfs/dbraw/zinc/30/53/84/570305384.db2.gz UQMDUEMGMULDMT-UHFFFAOYSA-N -1 1 392.802 2.942 50 10 GFCAMM CC(=O)Nc1ccc(NC=C2C(=O)[N-]C(=S)N(C3CCCCC3)C2=O)cc1 ZINC000002252101 206404252 /nfs/dbraw/zinc/40/42/52/206404252.db2.gz DNWAEXNTQRNLOE-LFIBNONCSA-N -1 1 386.477 2.517 50 10 GFCAMM O=C1[N-]C(=S)NC(=O)/C1=C/c1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1 ZINC000017195219 207086030 /nfs/dbraw/zinc/08/60/30/207086030.db2.gz OFIFYIOMYBQRHG-UHFFFAOYSA-N -1 1 383.385 2.928 50 10 GFCAMM O=C1[N-]C(=S)NC(=O)/C1=C\c1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1 ZINC000017195219 207086032 /nfs/dbraw/zinc/08/60/32/207086032.db2.gz OFIFYIOMYBQRHG-UHFFFAOYSA-N -1 1 383.385 2.928 50 10 GFCAMM O=C1[N-]C(=S)NC(=O)C1=Cc1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1 ZINC000017195219 207086036 /nfs/dbraw/zinc/08/60/36/207086036.db2.gz OFIFYIOMYBQRHG-UHFFFAOYSA-N -1 1 383.385 2.928 50 10 GFCAMM C[C@H]1c2cc(S(=O)(=O)[N-]c3ccc4c(c3)OCO4)cc3c2N(CCC3)C1=O ZINC000101664684 208395764 /nfs/dbraw/zinc/39/57/64/208395764.db2.gz KQPPMZHGDXNTEQ-NSHDSACASA-N -1 1 386.429 2.612 50 10 GFCAMM Cc1ccc(C)c(OCCOc2ccc(C=C3C(=O)[N-]C(=S)NC3=O)cc2)c1 ZINC000005102465 570418981 /nfs/dbraw/zinc/41/89/81/570418981.db2.gz PGUPKMDIDHKFFR-UHFFFAOYSA-N -1 1 396.468 2.676 50 10 GFCAMM O=C([O-])Cn1cc(/C=C2\C(=O)NC(=O)N(C3CCCCC3)C2=O)c2ccccc21 ZINC000004682190 570830176 /nfs/dbraw/zinc/83/01/76/570830176.db2.gz FKOUTBKESGRADS-MHWRWJLKSA-N -1 1 395.415 2.520 50 10 GFCAMM COc1cc([N+](=O)[O-])cc(C=C2C(=O)[N-]C(=O)N(c3ccccc3)C2=O)c1O ZINC000015723043 207056158 /nfs/dbraw/zinc/05/61/58/207056158.db2.gz SAWFOHQCUJZQMT-JYRVWZFOSA-N -1 1 383.316 2.816 50 10 GFCAMM Cc1nc2cc(NC=C3C(=O)[N-]C(=O)N(c4cccc(C)c4)C3=O)ccc2[nH]1 ZINC000017130493 207084785 /nfs/dbraw/zinc/08/47/85/207084785.db2.gz YTZAYFFVVBXAIZ-XNTDXEJSSA-N -1 1 375.388 2.759 50 10 GFCAMM CC1=C(C(=O)Oc2ccccc2)[C@@H](c2cc([N+](=O)[O-])ccc2[O-])NC(=S)N1 ZINC000036184072 570562907 /nfs/dbraw/zinc/56/29/07/570562907.db2.gz LEYWRWBBECATBG-MRXNPFEDSA-N -1 1 385.401 2.699 50 10 GFCAMM O=C1[N-]C(=S)NC(=O)C1=Cc1cn(-c2ccccc2)nc1-c1cccs1 ZINC000001188489 570791696 /nfs/dbraw/zinc/79/16/96/570791696.db2.gz LUSHHHCADCCUGE-UHFFFAOYSA-N -1 1 380.454 2.515 50 10 GFCAMM COc1cc(C=C2SC(=S)[N-]C2=O)ccc1OCC(=O)N1CCCCC1 ZINC000015056066 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