smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C([O-])c1ccc(COc2ccc(C=C3C(=O)NC(=O)NC3=O)cc2I)cc1 ZINC000009311384 555087733 /nfs/dbraw/zinc/08/77/33/555087733.db2.gz ZVFAJXOZKANTCD-UHFFFAOYSA-N -1 1 492.225 2.318 40 10 JECBMM COc1cc(C=C2SC(=O)[N-]C2=S)ccc1OCC(=O)Nc1ccc(S(N)(=O)=O)cc1 ZINC000015056976 555866772 /nfs/dbraw/zinc/86/67/72/555866772.db2.gz GCSOREXNXPHFRG-SXGWCWSVSA-N -1 1 479.561 2.485 40 10 JECBMM COc1cc(C=C2C(=O)[N-]C(=S)NC2=O)cc(Cl)c1OCC(=O)Nc1ccc(F)cc1 ZINC000107687828 569857048 /nfs/dbraw/zinc/85/70/48/569857048.db2.gz MBXIPQNEVQCWNQ-UHFFFAOYSA-N -1 1 463.874 2.420 40 10 JECBMM COc1cc(/C=C2\C(=O)NC(=O)N(C3CCCC3)C2=O)cc(Br)c1OCC(=O)[O-] ZINC000408692809 570015632 /nfs/dbraw/zinc/01/56/32/570015632.db2.gz VYRFQESBIMJDKO-WUXMJOGZSA-N -1 1 467.272 2.326 40 10 JECBMM Cc1cccc(N2C(=O)[N-]C(=O)C(=CNc3cc4[nH]c(=O)[nH]c4cc3N3CCN(C)CC3)C2=O)c1C ZINC000408526139 570185850 /nfs/dbraw/zinc/18/58/50/570185850.db2.gz AFGXKIUIWHTIPX-SSZFMOIBSA-N -1 1 489.536 2.216 40 10 JECBMM COc1ccc(NC(=O)COc2ccc(Br)cc2C=C2C(=O)[N-]C(=S)NC2=O)cc1 ZINC000107618715 569856742 /nfs/dbraw/zinc/85/67/42/569856742.db2.gz IKAIIERNRHTXRK-UHFFFAOYSA-N -1 1 490.335 2.390 40 10 JECBMM COc1ccccc1NC(=O)COc1ccc(C=C2C(=O)[N-]C(=S)NC2=O)cc1Br ZINC000107644524 569856853 /nfs/dbraw/zinc/85/68/53/569856853.db2.gz FOUKICGNWABNIP-UHFFFAOYSA-N -1 1 490.335 2.390 40 10 JECBMM Cc1cc(=O)[n-]c(Sc2oc(C=C3C(=O)N(C)C(=O)N(C)C3=O)cc2Br)n1 ZINC000409087157 570123562 /nfs/dbraw/zinc/12/35/62/570123562.db2.gz GPGYHBPMTPOESE-UHFFFAOYSA-N -1 1 453.274 2.431 40 10 JECBMM CN1CCN(c2cc3[nH]c(=O)[nH]c3cc2NC=C2C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)CC1 ZINC000408527326 570186325 /nfs/dbraw/zinc/18/63/25/570186325.db2.gz DIHKLULRWIMPNT-QINSGFPZSA-N -1 1 495.927 2.253 40 10 JECBMM COc1cc(C=C2C(=O)[N-]C(=S)N(C)C2=O)c(Br)c(Br)c1O ZINC000009263228 555037953 /nfs/dbraw/zinc/03/79/53/555037953.db2.gz KHPCWRVFFRFLKB-UTCJRWHESA-N -1 1 450.108 2.182 40 10 JECBMM CCOc1cc(C=C2C(=O)[N-]C(=S)NC2=O)cc(I)c1OC(C)C ZINC000408872412 570060057 /nfs/dbraw/zinc/06/00/57/570060057.db2.gz MUZYREZKAJVVCY-UHFFFAOYSA-N -1 1 460.293 2.391 40 10 JECBMM CCN(CC)c1ccc(C=C2C(=O)[N-]C(=S)NC2=O)c(OCC(=O)Nc2cccc([N+](=O)[O-])c2)c1 ZINC000409063292 570115488 /nfs/dbraw/zinc/11/54/88/570115488.db2.gz KCFKINRAUZKMLE-UHFFFAOYSA-N -1 1 497.533 2.373 40 10 JECBMM Cc1ccc(N2C(=O)[N-]C(=O)C(=CNc3cc4[nH]c(=O)[nH]c4cc3N3CCN(C)CC3)C2=O)cc1C ZINC000408526648 570186104 /nfs/dbraw/zinc/18/61/04/570186104.db2.gz BXKXZJQVEJIURJ-GHRIWEEISA-N -1 1 489.536 2.216 40 10 JECBMM Cc1[n-]n(C(=O)c2ccncc2)c(=O)c1N=Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 ZINC000104204037 569842942 /nfs/dbraw/zinc/84/29/42/569842942.db2.gz KBLWUZOOAKHEOO-QDVZYSMTSA-N -1 1 464.467 2.183 40 10 JECBMM COc1cc(/C=C2/C(=O)[N-]C(=O)NC2=O)cc(I)c1OC(=O)c1ccccc1 ZINC000408888499 570065011 /nfs/dbraw/zinc/06/50/11/570065011.db2.gz WDJYKDIQIUZNCD-UHFFFAOYSA-N -1 1 492.225 2.268 40 10 JECBMM COc1cc(/C=C2\C(=O)[N-]C(=O)NC2=O)cc(I)c1OC(=O)c1ccccc1 ZINC000408888499 570065012 /nfs/dbraw/zinc/06/50/12/570065012.db2.gz WDJYKDIQIUZNCD-UHFFFAOYSA-N -1 1 492.225 2.268 40 10 JECBMM CN1C(=O)C(=Cc2cc(Br)cc(I)c2[O-])C(=O)N(C)C1=S ZINC000059139227 195392455 /nfs/dbraw/zinc/39/24/55/195392455.db2.gz BSIPXMQXKPUKHI-UHFFFAOYSA-N -1 1 481.109 2.358 40 10 JECBMM Cc1ccc(S(=O)(=O)Oc2ccc(/C=C3/C(=O)[N-]C(=O)NC3=O)cc2Br)cc1 ZINC000408764793 570037689 /nfs/dbraw/zinc/03/76/89/570037689.db2.gz VKSFRQLGIHXLEE-UHFFFAOYSA-N -1 1 465.281 2.275 40 10 JECBMM Cc1ccc(S(=O)(=O)Oc2ccc(/C=C3\C(=O)[N-]C(=O)NC3=O)cc2Br)cc1 ZINC000408764793 570037690 /nfs/dbraw/zinc/03/76/90/570037690.db2.gz VKSFRQLGIHXLEE-UHFFFAOYSA-N -1 1 465.281 2.275 40 10 JECBMM O=C1[N-]C(=S)NC(=O)C1=Cc1ccc(OS(=O)(=O)c2ccccc2)c(Br)c1 ZINC000409066869 570116772 /nfs/dbraw/zinc/11/67/72/570116772.db2.gz CWSQCBSUQULQEQ-UHFFFAOYSA-N -1 1 467.322 2.131 40 10 JECBMM Cc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(C(=O)[O-])cc3)C2=O)ccc1N1CCOCC1 ZINC000409196192 570163624 /nfs/dbraw/zinc/16/36/24/570163624.db2.gz XMZFZLSUHBIGPH-QGOAFFKASA-N -1 1 451.504 2.361 40 10 JECBMM COc1ccc(N2C(=O)/C(=C/c3cccc(OC)c3O[C@H](C)C(=O)[O-])C(=O)NC2=S)cc1 ZINC000409251249 570185909 /nfs/dbraw/zinc/18/59/09/570185909.db2.gz UGOJIRXEBGOIGI-PILJQMSFSA-N -1 1 456.476 2.387 40 10 JECBMM Cc1ccc(-n2c(O)c(C=C3C(=O)[N-]C(=O)N(c4ccc(C)c(C)c4)C3=O)c(=O)[nH]c2=S)cc1C ZINC000408855103 570056337 /nfs/dbraw/zinc/05/63/37/570056337.db2.gz BYEZPDPYOLZVPB-ZYNFKGNASA-N -1 1 490.541 2.494 40 10 JECBMM COC(=O)Cn1cc(/C=C2\C(=O)NC(=S)N(c3ccc(C(=O)[O-])cc3)C2=O)c2ccccc21 ZINC000409194188 570162984 /nfs/dbraw/zinc/16/29/84/570162984.db2.gz ODSOFXVZUXFZSK-LICLKQGHSA-N -1 1 463.471 2.344 40 10 JECBMM CCn1c(=O)c(C=C2C(=O)NN=C2c2c([O-])c3ccccc3n(C)c2=O)c(O)c2ccccc21 ZINC000100192786 569755081 /nfs/dbraw/zinc/75/50/81/569755081.db2.gz JOBHPLMOYSAYCG-QINSGFPZSA-N -1 1 456.458 2.202 40 10 JECBMM O=C(COc1ccc(/C=C2/C(=O)[N-]C(=O)NC2=O)cc1Br)Nc1ccccc1F ZINC000108214239 569859039 /nfs/dbraw/zinc/85/90/39/569859039.db2.gz BOLVEIRRMYFPKV-UHFFFAOYSA-N -1 1 462.231 2.355 40 10 JECBMM O=C(COc1ccc(/C=C2\C(=O)[N-]C(=O)NC2=O)cc1Br)Nc1ccccc1F ZINC000108214239 569859040 /nfs/dbraw/zinc/85/90/40/569859040.db2.gz BOLVEIRRMYFPKV-UHFFFAOYSA-N -1 1 462.231 2.355 40 10 JECBMM CN1C(=O)C(=Cc2cc(Br)cc(I)c2[O-])C(=O)N(C)C1=O ZINC000408718109 570025931 /nfs/dbraw/zinc/02/59/31/570025931.db2.gz JZLBWJVKXYXANO-UHFFFAOYSA-N -1 1 465.041 2.193 40 10 JECBMM COc1ccc(S(=O)(=O)Oc2ccc(C=C3C(=O)[N-]C(=S)NC3=O)cc2Br)cc1 ZINC000408922067 570077518 /nfs/dbraw/zinc/07/75/18/570077518.db2.gz CYTHOBNREBOKES-UHFFFAOYSA-N -1 1 497.348 2.140 40 10 JECBMM CN1CCN(c2cc3[nH]c(=O)[nH]c3cc2NC=C2C(=O)[N-]C(=O)N(c3cccc(Cl)c3)C2=O)CC1 ZINC000408537022 570190628 /nfs/dbraw/zinc/19/06/28/570190628.db2.gz YVBOHWKUYKGYLZ-QINSGFPZSA-N -1 1 495.927 2.253 40 10 JECBMM CCS(=O)(=O)Nc1ccc(NS(=O)(=O)CC)c(C(C(=O)OC(C)C)=C([O-])C(F)(F)F)c1 ZINC000008870433 554765402 /nfs/dbraw/zinc/76/54/02/554765402.db2.gz KIHDOHVZKHZVDC-CQSZACIVSA-N -1 1 488.506 2.376 40 10 JECBMM Cc1ccc(-n2c(O)c(C=C3C(=O)[N-]C(=O)N(c4ccc(C)c(C)c4)C3=O)c(=O)[nH]c2=S)cc1C ZINC000408855100 570056315 /nfs/dbraw/zinc/05/63/15/570056315.db2.gz BYEZPDPYOLZVPB-LOHYDARVSA-N -1 1 490.541 2.494 40 10 JECBMM Cc1ccc(C)c(N2C(=O)[N-]C(=O)C(=CNc3cc4[nH]c(=O)[nH]c4cc3N3CCN(C)CC3)C2=O)c1 ZINC000408536272 570190281 /nfs/dbraw/zinc/19/02/81/570190281.db2.gz VQHWOHJPOMGJJS-DTQAZKPQSA-N -1 1 489.536 2.216 40 10 JECBMM COc1ccccc1NC(=O)COc1ccc(Br)cc1C=C1C(=O)[N-]C(=S)NC1=O ZINC000002774172 194165408 /nfs/dbraw/zinc/16/54/08/194165408.db2.gz QPOBAIDCIUEVNI-UHFFFAOYSA-N -1 1 490.335 2.390 40 10 JECBMM COc1cc(/C=C2/C(=O)[N-]C(=S)NC2=O)ccc1OS(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000016214962 521946256 /nfs/dbraw/zinc/94/62/56/521946256.db2.gz QWFZMTNKMWNWOE-UHFFFAOYSA-N -1 1 463.449 2.126 40 10 JECBMM COc1cc(/C=C2\C(=O)[N-]C(=S)NC2=O)ccc1OS(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000016214962 521946260 /nfs/dbraw/zinc/94/62/60/521946260.db2.gz QWFZMTNKMWNWOE-UHFFFAOYSA-N -1 1 463.449 2.126 40 10 JECBMM COc1cc(C=C2C(=O)[N-]C(=S)NC2=O)ccc1OS(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000016214962 521946268 /nfs/dbraw/zinc/94/62/68/521946268.db2.gz QWFZMTNKMWNWOE-UHFFFAOYSA-N -1 1 463.449 2.126 40 10 JECBMM Cc1[n-]n(C(=O)c2ccccn2)c(=O)c1N=Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 ZINC000104237423 569843805 /nfs/dbraw/zinc/84/38/05/569843805.db2.gz VOQYZWTZCQQUPX-BGQJIPHFSA-N -1 1 464.467 2.183 40 10 JECBMM O=C(COc1ccc(Br)cc1/C=C1\C(=O)[N-]C(=O)NC1=O)Nc1ccccc1F ZINC000109026087 569860336 /nfs/dbraw/zinc/86/03/36/569860336.db2.gz YKALMRULKCVORP-UHFFFAOYSA-N -1 1 462.231 2.355 40 10 JECBMM O=C(COc1ccc(Br)cc1/C=C1/C(=O)[N-]C(=O)NC1=O)Nc1ccccc1F ZINC000109026087 569860337 /nfs/dbraw/zinc/86/03/37/569860337.db2.gz YKALMRULKCVORP-UHFFFAOYSA-N -1 1 462.231 2.355 40 10 JECBMM O=C([O-])COc1ccc(/C=C2\C(=O)NC(=O)N(C3CCCC3)C2=O)cc1I ZINC000408692203 570015270 /nfs/dbraw/zinc/01/52/70/570015270.db2.gz GYQXQIUGKLASOX-KPKJPENVSA-N -1 1 484.246 2.159 40 10 JECBMM COc1cc(/C=C2\C(=O)NC(=O)N(C3CCCC3)C2=O)c(Br)cc1OCC(=O)[O-] ZINC000408692485 570015486 /nfs/dbraw/zinc/01/54/86/570015486.db2.gz NLKDXFLNMHRHFZ-WUXMJOGZSA-N -1 1 467.272 2.326 40 10 JECBMM CCOc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(OC)cc3)C2=O)ccc1OCC(=O)[O-] ZINC000408994335 570095108 /nfs/dbraw/zinc/09/51/08/570095108.db2.gz YOIPRFJQUQNBKL-MHWRWJLKSA-N -1 1 456.476 2.389 40 10 JECBMM COc1cc(C=C2C(=O)[N-]C(=S)NC2=O)cc(Cl)c1OS(=O)(=O)c1ccc(C)cc1 ZINC000002773112 554338198 /nfs/dbraw/zinc/33/81/98/554338198.db2.gz JXNTXZKTSUYSKX-UHFFFAOYSA-N -1 1 466.924 2.339 40 10 JECBMM CCOc1cc(/C=C2/C(=O)[N-]C(=O)NC2=O)c(Br)cc1I ZINC000013915653 555647221 /nfs/dbraw/zinc/64/72/21/555647221.db2.gz XIBOXETWKZOAOV-UHFFFAOYSA-N -1 1 465.041 2.202 40 10 JECBMM CCOc1cc(/C=C2\C(=O)[N-]C(=O)NC2=O)c(Br)cc1I ZINC000013915653 555647224 /nfs/dbraw/zinc/64/72/24/555647224.db2.gz XIBOXETWKZOAOV-UHFFFAOYSA-N -1 1 465.041 2.202 40 10 JECBMM O=C([O-])COc1ccc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc1I ZINC000035167390 569677058 /nfs/dbraw/zinc/67/70/58/569677058.db2.gz POCWLVDAJAHHAC-JYRVWZFOSA-N -1 1 464.215 2.216 40 10 JECBMM Cc1[n-]n(C(=O)c2ccccn2)c(=O)c1N=Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 ZINC000104237427 569843825 /nfs/dbraw/zinc/84/38/25/569843825.db2.gz VOQYZWTZCQQUPX-OIUDPUMTSA-N -1 1 464.467 2.183 40 10 JECBMM O=C(COc1ccc(C=C2C(=O)[N-]C(=S)NC2=O)cc1)Nc1ccc(Br)cc1 ZINC000199283777 569873945 /nfs/dbraw/zinc/87/39/45/569873945.db2.gz UEJBQHXMAVRAHW-UHFFFAOYSA-N -1 1 460.309 2.381 40 10 JECBMM CCOc1cccc(N2C(=O)/C(=C\c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3[O-])C(=O)NC2=S)c1 ZINC000408741548 570032322 /nfs/dbraw/zinc/03/23/22/570032322.db2.gz MRYRLSIFOCRJQN-AUWJEWJLSA-N -1 1 458.408 2.439 40 10 JECBMM CCOc1cc(C=C2C(=O)[N-]C(=S)NC2=O)ccc1OS(=O)(=O)c1ccc(Cl)cc1 ZINC000409072111 570118691 /nfs/dbraw/zinc/11/86/91/570118691.db2.gz BHIZFEJFLMAOTB-UHFFFAOYSA-N -1 1 466.924 2.421 40 10 JECBMM CCOC(=O)Cn1cc(C=C2C(=O)[N-]C(=S)N(C)C2=O)c2cc(Br)ccc21 ZINC000409147310 570147622 /nfs/dbraw/zinc/14/76/22/570147622.db2.gz YGLUASILEYSXIY-MLPAPPSSSA-N -1 1 450.314 2.223 40 10 JECBMM COc1cc(C=C2C(=O)[N-]C(=S)NC2=O)cc(Cl)c1OS(=O)(=O)c1ccccc1 ZINC000408896212 570067152 /nfs/dbraw/zinc/06/71/52/570067152.db2.gz QIYVEFFSVLKNQI-UHFFFAOYSA-N -1 1 452.897 2.031 40 10 JECBMM COc1cc(C=C2C(=O)[N-]C(=S)N(C)C2=O)cc(I)c1OC(C)C ZINC000408917261 570075772 /nfs/dbraw/zinc/07/57/72/570075772.db2.gz PYBSTXLPFSCTOH-BJMVGYQFSA-N -1 1 460.293 2.344 40 10 JECBMM COc1cc(C=C2C(=O)[N-]C(=S)NC2=O)ccc1OS(=O)(=O)c1ccc(Cl)cc1 ZINC000409070261 570117928 /nfs/dbraw/zinc/11/79/28/570117928.db2.gz YNWQWWNJKXWTPI-UHFFFAOYSA-N -1 1 452.897 2.031 40 10 JECBMM Cc1ccc(N2C(=O)[N-]C(=O)C(=CNc3cc4[nH]c(=O)[nH]c4cc3N3CCN(C)CC3)C2=O)c(C)c1 ZINC000408527191 570186261 /nfs/dbraw/zinc/18/62/61/570186261.db2.gz FJEXLHCXNOFBIM-DTQAZKPQSA-N -1 1 489.536 2.216 40 10 JECBMM CN1CCN(c2cc3[nH]c(=O)[nH]c3cc2NC=C2C(=O)[N-]C(=O)N(c3ccccc3Cl)C2=O)CC1 ZINC000408538743 570191207 /nfs/dbraw/zinc/19/12/07/570191207.db2.gz QBWNPCOTTOSZSD-OUKQBFOZSA-N -1 1 495.927 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