smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOC(=O)COc1c(Br)c(Br)c(/C=C2\C(=O)[N-]C(=O)NC2=O)cc1OCC ZINC000002798716 552193359 /nfs/dbraw/zinc/19/33/59/552193359.db2.gz JPUMFMBRMPWHEC-UHFFFAOYSA-N -1 1 520.130 3.142 40 10 KGCBMM CCOC(=O)COc1c(Br)c(Br)c(/C=C2/C(=O)[N-]C(=O)NC2=O)cc1OCC ZINC000002798716 552193358 /nfs/dbraw/zinc/19/33/58/552193358.db2.gz JPUMFMBRMPWHEC-UHFFFAOYSA-N -1 1 520.130 3.142 40 10 KGCBMM COc1c(I)cc(I)cc1C=C1SC(=S)[N-]C1=O ZINC000004257366 552453424 /nfs/dbraw/zinc/45/34/24/552453424.db2.gz OFSLMAXQZDLQRS-FPYGCLRLSA-N -1 1 503.124 3.393 40 10 KGCBMM COc1ccc(OC)c(S(=O)(=O)Nc2ccc(O)c(C(C(=O)OC(C)C)=C([O-])C(F)(F)F)c2)c1 ZINC000008870449 553171703 /nfs/dbraw/zinc/17/17/03/553171703.db2.gz RAYJIXFHEISHKR-SFHVURJKSA-N -1 1 505.467 3.377 40 10 KGCBMM COc1ccc(OC)c(S(=O)(=O)Nc2ccc(O)c(C(C(=O)OC(C)C)=C([O-])C(F)(F)F)c2)c1 ZINC000008870450 553171747 /nfs/dbraw/zinc/17/17/47/553171747.db2.gz RAYJIXFHEISHKR-GOSISDBHSA-N -1 1 505.467 3.377 40 10 KGCBMM COc1cc(C=C2C(=O)[N-]C(=S)N(C)C2=O)cc(Br)c1OCc1cccc([N+](=O)[O-])c1 ZINC000009259359 553228013 /nfs/dbraw/zinc/22/80/13/553228013.db2.gz OZCAUTGVNKFWSC-VGOFMYFVSA-N -1 1 506.334 3.201 40 10 KGCBMM COc1ccc(N2N=C(C)C(=Cc3c(=O)[nH]c(=O)n(-c4ccc(Br)cc4C)c3[O-])C2=O)cc1 ZINC000016283289 553558482 /nfs/dbraw/zinc/55/84/82/553558482.db2.gz MBZHZGMTDWIINQ-BOPFTXTBSA-N -1 1 511.332 3.117 40 10 KGCBMM Cn1c(=O)c(C2=NNC(=O)/C2=C\c2c(O)c3ccccc3n(-c3ccccc3)c2=O)c([O-])c2ccccc21 ZINC000016364073 553561532 /nfs/dbraw/zinc/56/15/32/553561532.db2.gz VVBZEZONNZTNEE-CYVLTUHYSA-N -1 1 504.502 3.171 40 10 KGCBMM CCOc1cc(/C=C2\C(=O)[N-]C(=O)NC2=O)cc(I)c1OCc1ccc(F)cc1 ZINC000016688526 553573135 /nfs/dbraw/zinc/57/31/35/553573135.db2.gz ARHZRSNKEPCSCI-UHFFFAOYSA-N -1 1 510.259 3.157 40 10 KGCBMM CCOc1cc(/C=C2/C(=O)[N-]C(=O)NC2=O)cc(I)c1OCc1ccc(F)cc1 ZINC000016688526 553573134 /nfs/dbraw/zinc/57/31/34/553573134.db2.gz ARHZRSNKEPCSCI-UHFFFAOYSA-N -1 1 510.259 3.157 40 10 KGCBMM COC(=O)Cc1[n-]n(-c2ccccc2)c(=O)c1C(C)=Nc1ccc(S(=O)(=O)Nc2nccc(C)n2)cc1 ZINC000020287662 553633131 /nfs/dbraw/zinc/63/31/31/553633131.db2.gz DULQNCUODQPGBP-QJOMJCCJSA-N -1 1 520.571 3.238 40 10 KGCBMM COc1cc(C=C2C(=O)[N-]C(=S)NC2=O)cc(Br)c1OCCOc1cc(C)cc(C)c1 ZINC000041077953 554293761 /nfs/dbraw/zinc/29/37/61/554293761.db2.gz KFLLSRPEAIUIRH-UHFFFAOYSA-N -1 1 505.390 3.447 40 10 KGCBMM COc1cc(C=C2C(=O)[N-]C(=S)NC2=O)cc(Br)c1OCCOc1cc(C)ccc1C ZINC000041077954 554293805 /nfs/dbraw/zinc/29/38/05/554293805.db2.gz SIYORVVIPZPOEG-UHFFFAOYSA-N -1 1 505.390 3.447 40 10 KGCBMM CSCC[C@@]1(C(=O)[O-])[NH2+][C@@H](c2cc(I)ccc2[O-])[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]21 ZINC000098003744 554056582 /nfs/dbraw/zinc/05/65/82/554056582.db2.gz KRDVQZUTUDAXMY-KEXUJGGDSA-N -1 1 566.417 3.019 40 10 KGCBMM CSCC[C@]1(C(=O)[O-])[NH2+][C@@H](c2cc(I)ccc2[O-])[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]21 ZINC000098003745 554056574 /nfs/dbraw/zinc/05/65/74/554056574.db2.gz KRDVQZUTUDAXMY-KGYLXKDPSA-N -1 1 566.417 3.019 40 10 KGCBMM CSCC[C@@]1(C(=O)[O-])[NH2+][C@@H](c2cc(I)ccc2[O-])[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21 ZINC000100116409 554223799 /nfs/dbraw/zinc/22/37/99/554223799.db2.gz KRDVQZUTUDAXMY-QPXQOZNCSA-N -1 1 566.417 3.019 40 10 KGCBMM CSCC[C@]1(C(=O)[O-])[NH2+][C@@H](c2cc(I)ccc2[O-])[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21 ZINC000100116414 554223804 /nfs/dbraw/zinc/22/38/04/554223804.db2.gz KRDVQZUTUDAXMY-YWNPBTLJSA-N -1 1 566.417 3.019 40 10 KGCBMM CCOC(=O)c1[n-]n(-c2ccccc2)c(=O)c1N=Nc1ccc(S(=O)(=O)Nc2nccc(C)n2)cc1 ZINC000100334478 554316926 /nfs/dbraw/zinc/31/69/26/554316926.db2.gz VJYGAMUOGKTXIL-MWFTZXFNSA-N -1 1 507.532 3.004 40 10 KGCBMM CCOC(=O)c1[n-]n(-c2ccccc2)c(=O)c1N=Nc1ccc(S(=O)(=O)Nc2nccc(C)n2)cc1 ZINC000100334483 554316938 /nfs/dbraw/zinc/31/69/38/554316938.db2.gz VJYGAMUOGKTXIL-ILIWDHLYSA-N -1 1 507.532 3.004 40 10 KGCBMM CCOC(=O)c1[n-]n(-c2ccccc2)c(=O)c1N=Nc1ccc(S(=O)(=O)Nc2nccc(C)n2)cc1 ZINC000100334487 554316866 /nfs/dbraw/zinc/31/68/66/554316866.db2.gz VJYGAMUOGKTXIL-HNQMNILESA-N -1 1 507.532 3.004 40 10 KGCBMM CCOC(=O)c1[n-]n(-c2ccccc2)c(=O)c1N=Nc1ccc(S(=O)(=O)Nc2nccc(C)n2)cc1 ZINC000100334491 554316957 /nfs/dbraw/zinc/31/69/57/554316957.db2.gz VJYGAMUOGKTXIL-SVPNMLMASA-N -1 1 507.532 3.004 40 10 KGCBMM O=C1[N-]N(c2ccccc2)C(=O)/C1=C/c1cc(I)c(O)c(I)c1 ZINC000100380739 554362819 /nfs/dbraw/zinc/36/28/19/554362819.db2.gz RPQAQPHPGVGJNG-IZZDOVSWSA-N -1 1 532.075 3.063 40 10 KGCBMM COc1ccc(N2N=C(C)C(=Cc3c(=O)[nH]c(=O)n(-c4ccc(Br)cc4C)c3[O-])C2=O)cc1 ZINC000100947777 554536220 /nfs/dbraw/zinc/53/62/20/554536220.db2.gz MBZHZGMTDWIINQ-GZTJUZNOSA-N -1 1 511.332 3.117 40 10 KGCBMM CCOc1cc(C=C2C(=O)[N-]C(=S)NC2=O)cc(I)c1OCc1ccc(F)cc1 ZINC000100955991 554539234 /nfs/dbraw/zinc/53/92/34/554539234.db2.gz BUUPNCLPOKEXBU-UHFFFAOYSA-N -1 1 526.327 3.322 40 10 KGCBMM O=C1[N-]C(=S)S/C1=C/c1cn(-c2ccccc2)nc1-c1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000102626044 1060058896 /nfs/dbraw/zinc/05/88/96/1060058896.db2.gz QMDRHQJDKPHLQF-XSFVSMFZSA-N -1 1 512.638 3.049 40 10 KGCBMM COc1cc(C=C2C(=O)[N-]C(=S)NC2=O)cc(I)c1OCc1ccc(Cl)cc1 ZINC000103761050 555471346 /nfs/dbraw/zinc/47/13/46/555471346.db2.gz QPQXCPYYNATQQP-UHFFFAOYSA-N -1 1 528.755 3.447 40 10 KGCBMM COc1cc(C=C2C(=O)[N-]C(=S)NC2=O)cc(I)c1OCc1ccccc1Cl ZINC000103761236 555471327 /nfs/dbraw/zinc/47/13/27/555471327.db2.gz DVABNQMYNIEPRY-UHFFFAOYSA-N -1 1 528.755 3.447 40 10 KGCBMM O=C1[N-]C(=O)/C(=C\c2cc(Br)c(OCc3ccc([N+](=O)[O-])cc3)c(Br)c2)C(=O)N1 ZINC000103776477 555475816 /nfs/dbraw/zinc/47/58/16/555475816.db2.gz DYDVBIWCXVDGLP-UHFFFAOYSA-N -1 1 525.109 3.448 40 10 KGCBMM O=C1[N-]C(=O)/C(=C/c2cc(Br)c(OCc3ccc([N+](=O)[O-])cc3)c(Br)c2)C(=O)N1 ZINC000103776477 555475812 /nfs/dbraw/zinc/47/58/12/555475812.db2.gz DYDVBIWCXVDGLP-UHFFFAOYSA-N -1 1 525.109 3.448 40 10 KGCBMM O=C([O-])COc1c(Br)cc(/C=C2\C(=O)NC(=S)N(c3ccccc3F)C2=O)cc1I ZINC000103851751 571365190 /nfs/dbraw/zinc/36/51/90/571365190.db2.gz HKHKVQGKKLKQMI-BJMVGYQFSA-N -1 1 605.179 3.488 40 10 KGCBMM CCOc1cc(/C=C2\C(=O)NC(=S)N(c3ccccc3F)C2=O)cc(Br)c1OCC(=O)[O-] ZINC000103852669 571365602 /nfs/dbraw/zinc/36/56/02/571365602.db2.gz OEHBEMFIIXGNSD-KPKJPENVSA-N -1 1 523.336 3.282 40 10 KGCBMM CCOc1cc(/C=C2\C(=O)NC(=S)N(c3ccccc3F)C2=O)cc(I)c1OCC(=O)[O-] ZINC000103852714 571365612 /nfs/dbraw/zinc/36/56/12/571365612.db2.gz CSIZCGYPPNGHGP-KPKJPENVSA-N -1 1 570.336 3.124 40 10 KGCBMM CCOc1cc(/C=C2\C(=O)NC(=S)N(c3ccccc3F)C2=O)c(Br)cc1OCC(=O)[O-] ZINC000103852814 571365662 /nfs/dbraw/zinc/36/56/62/571365662.db2.gz PLFDPIPWINRQRG-KPKJPENVSA-N -1 1 523.336 3.282 40 10 KGCBMM COC(=O)Cc1[n-]n(-c2ccc(OC)cc2)c(=O)c1C(C)=Nc1ccc(S(=O)(=O)Nc2nccc(C)n2)cc1 ZINC000103920086 571369759 /nfs/dbraw/zinc/36/97/59/571369759.db2.gz HUSZGXDYECTDAU-ULJHMMPZSA-N -1 1 550.597 3.246 40 10 KGCBMM COC(=O)Cc1[n-]n(-c2ccc(F)cc2)c(=O)c1C(C)=Nc1ccc(S(=O)(=O)Nc2nccc(C)n2)cc1 ZINC000103920093 571369681 /nfs/dbraw/zinc/36/96/81/571369681.db2.gz FIBRNPQRXCWNJJ-KQWNVCNZSA-N -1 1 538.561 3.377 40 10 KGCBMM COC(=O)Cc1[n-]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1C(C)=Nc1ccc(S(=O)(=O)Nc2nccc(C)n2)cc1 ZINC000103920100 571369707 /nfs/dbraw/zinc/36/97/07/571369707.db2.gz LSTNPMNYDRHAND-KQWNVCNZSA-N -1 1 565.568 3.146 40 10 KGCBMM O=C1OC2(CCCC2)OC(=O)C1=Cc1cc(I)cc(I)c1[O-] ZINC000104660567 571385000 /nfs/dbraw/zinc/38/50/00/571385000.db2.gz ITSXHCPNRIHYHV-UHFFFAOYSA-N -1 1 526.064 3.355 40 10 KGCBMM CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc([O-])c(Br)c3)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1 ZINC000105499810 571406290 /nfs/dbraw/zinc/40/62/90/571406290.db2.gz DCEMFPKKWFRFMD-VLOXRPPESA-N -1 1 542.455 3.332 40 10 KGCBMM CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc([O-])c(Br)c3)c(=O)n2[C@H]1c1ccc(N(C)C)cc1 ZINC000105499812 571406319 /nfs/dbraw/zinc/40/63/19/571406319.db2.gz DCEMFPKKWFRFMD-WLJFKGHSSA-N -1 1 542.455 3.332 40 10 KGCBMM O=C1[N-]C(=S)NC(=O)C1=Cc1cc(I)c(OCc2ccccc2)c(I)c1 ZINC000105670785 571408254 /nfs/dbraw/zinc/40/82/54/571408254.db2.gz ZVSJENUOPITLDP-UHFFFAOYSA-N -1 1 590.180 3.389 40 10 KGCBMM COc1ccc(N2C(=O)/C(=C/c3cc(I)c(OCC(=O)[O-])c(I)c3)C(=O)NC2=S)cc1 ZINC000150399318 571477566 /nfs/dbraw/zinc/47/75/66/571477566.db2.gz XXOWITZMDNJXMB-AWNIVKPZSA-N -1 1 664.215 3.199 40 10 KGCBMM O=C(CCN1C(=O)/C(=C2\SC(=S)N(CCC(=O)Nc3ccc([N+](=O)[O-])cc3O)C2=O)SC1=S)Nc1ccc([N+](=O)[O-])cc1[O-] ZINC000150444579 571499799 /nfs/dbraw/zinc/49/97/99/571499799.db2.gz URINANFQTVKPGP-FMQUCBEESA-N -1 1 678.708 3.204 40 10 KGCBMM O=C([O-])COc1c(I)cc(/C=C2\C(=O)NC(=S)N(c3ccccc3F)C2=O)cc1I ZINC000164399681 571547268 /nfs/dbraw/zinc/54/72/68/571547268.db2.gz XJGITUJUBKFIES-BJMVGYQFSA-N -1 1 652.179 3.330 40 10 KGCBMM Cc1ccc(N2C(=O)[N-]C(=O)C(=CNc3ccc(S(=O)(=O)Nc4nc(C)cc(C)n4)cc3)C2=O)c(C)c1 ZINC000408529079 572166667 /nfs/dbraw/zinc/16/66/67/572166667.db2.gz IGUIOKQUULFPHB-DEDYPNTBSA-N -1 1 520.571 3.090 40 10 KGCBMM COc1cc(-n2[n-]c(C)c(C=Nc3ccc(S(=O)(=O)N4CCOCC4)cc3C)c2=O)ccc1Cl ZINC000408530752 572172901 /nfs/dbraw/zinc/17/29/01/572172901.db2.gz MPLLMWRHAKLKOX-RGEXLXHISA-N -1 1 504.996 3.396 40 10 KGCBMM CCc1ccccc1N1C(=O)[N-]C(=O)C(=CNc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)C1=O ZINC000408531298 572175449 /nfs/dbraw/zinc/17/54/49/572175449.db2.gz NRRMYTQJGXCWAD-XSFVSMFZSA-N -1 1 520.571 3.035 40 10 KGCBMM Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC=C3C(=O)[N-]C(=O)N(c4ccccc4Cl)C3=O)cc2)n1 ZINC000408536262 572190767 /nfs/dbraw/zinc/19/07/67/572190767.db2.gz VOCYLQLVHBVKBM-SFQUDFHCSA-N -1 1 526.962 3.126 40 10 KGCBMM COc1cc(/C=C2\C(=O)[N-]C(=O)NC2=O)cc(I)c1OCC(=O)Nc1ccc(Cl)c(Cl)c1 ZINC000408551866 572236911 /nfs/dbraw/zinc/23/69/11/572236911.db2.gz MZQCBKCKOPUAJD-UHFFFAOYSA-N -1 1 590.157 3.374 40 10 KGCBMM COc1cc(/C=C2/C(=O)[N-]C(=O)NC2=O)cc(I)c1OCC(=O)Nc1ccc(Cl)c(Cl)c1 ZINC000408551866 572236909 /nfs/dbraw/zinc/23/69/09/572236909.db2.gz MZQCBKCKOPUAJD-UHFFFAOYSA-N -1 1 590.157 3.374 40 10 KGCBMM COc1ccc(N2CCN(C(=O)COc3ccc(S(=O)(=O)[N-]c4cccc(OC)c4)cc3)CC2)cc1 ZINC000408600310 572272443 /nfs/dbraw/zinc/27/24/43/572272443.db2.gz AAWWYIWLZHPFPC-UHFFFAOYSA-N -1 1 511.600 3.232 40 10 KGCBMM COc1cc(OC)cc(-c2n[nH]c(SC(=Cc3ccc(N4CCOCC4)c([N+](=O)[O-])c3)C(=O)[O-])n2)c1 ZINC000408634713 572291804 /nfs/dbraw/zinc/29/18/04/572291804.db2.gz WTYBWXDWSBTHCF-KEBDBYFISA-N -1 1 513.532 3.452 40 10 KGCBMM O=C1NC(=O)N(C2CCCC2)C(=O)/C1=C/c1cc(I)c([O-])c(I)c1 ZINC000408692839 1059694049 /nfs/dbraw/zinc/69/40/49/1059694049.db2.gz WOBBQBSUTBNENR-BJMVGYQFSA-N -1 1 552.106 3.006 40 10 KGCBMM O=C([O-])COc1c(Br)cc(/C=C2\C(=O)NC(=O)N(C3CCCC3)C2=O)cc1Br ZINC000408692962 1059694108 /nfs/dbraw/zinc/69/41/08/1059694108.db2.gz ZKBPLBBXZWPBNX-VZUCSPMQSA-N -1 1 516.142 3.079 40 10 KGCBMM O=C1NC(=S)N(c2cccc(Cl)c2)C(=O)/C1=C/c1cc(I)c([O-])c([N+](=O)[O-])c1 ZINC000408723272 1059710653 /nfs/dbraw/zinc/71/06/53/1059710653.db2.gz SLANBSAAEYYESV-NYYWCZLTSA-N -1 1 529.699 3.390 40 10 KGCBMM O=C1[N-]C(=S)NC(=O)C1=Cc1cc(I)cc(I)c1OCc1ccccc1 ZINC000408731081 1059714719 /nfs/dbraw/zinc/71/47/19/1059714719.db2.gz IVPPYYWSRHSOSD-UHFFFAOYSA-N -1 1 590.180 3.389 40 10 KGCBMM CCOc1cc(/C=C2/C(=O)[N-]C(=O)NC2=O)cc(I)c1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000408734647 1059713438 /nfs/dbraw/zinc/71/34/38/1059713438.db2.gz BFHSJQVKENWXDP-UHFFFAOYSA-N -1 1 568.236 3.048 40 10 KGCBMM CCOc1cc(/C=C2\C(=O)[N-]C(=O)NC2=O)cc(I)c1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000408734647 1059713418 /nfs/dbraw/zinc/71/34/18/1059713418.db2.gz BFHSJQVKENWXDP-UHFFFAOYSA-N -1 1 568.236 3.048 40 10 KGCBMM CCOc1cc(C=C2C(=O)[N-]C(=S)NC2=O)cc(Br)c1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000408734836 1059713228 /nfs/dbraw/zinc/71/32/28/1059713228.db2.gz FTFWFSXRDKNGEA-UHFFFAOYSA-N -1 1 537.304 3.371 40 10 KGCBMM CCOc1cc(/C=C2/C(=O)[N-]C(=O)NC2=O)cc(Br)c1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000408735003 1059713330 /nfs/dbraw/zinc/71/33/30/1059713330.db2.gz ITRDHTDFAAGCAH-UHFFFAOYSA-N -1 1 521.236 3.206 40 10 KGCBMM CCOc1cc(/C=C2\C(=O)[N-]C(=O)NC2=O)cc(Br)c1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000408735003 1059713311 /nfs/dbraw/zinc/71/33/11/1059713311.db2.gz ITRDHTDFAAGCAH-UHFFFAOYSA-N -1 1 521.236 3.206 40 10 KGCBMM CCOc1cc(C=C2C(=O)[N-]C(=S)NC2=O)cc(I)c1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000408735186 1059712719 /nfs/dbraw/zinc/71/27/19/1059712719.db2.gz LHKRPBDOXVYPTH-UHFFFAOYSA-N -1 1 584.304 3.213 40 10 KGCBMM O=C1NC(=S)N(c2cccc(Br)c2)C(=O)/C1=C/c1cc(I)c([O-])c([N+](=O)[O-])c1 ZINC000408739997 1059718696 /nfs/dbraw/zinc/71/86/96/1059718696.db2.gz CHDVUKZCSLKQGZ-NYYWCZLTSA-N -1 1 574.150 3.499 40 10 KGCBMM CCOc1cccc(N2C(=O)/C(=C/c3cc(I)c([O-])c([N+](=O)[O-])c3)C(=O)NC2=S)c1 ZINC000408741437 1059718764 /nfs/dbraw/zinc/71/87/64/1059718764.db2.gz PTTIPJVQBAZIMB-AWNIVKPZSA-N -1 1 539.307 3.135 40 10 KGCBMM Cc1cc(Br)ccc1N1C(=O)/C(=C\c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2[O-])C(=O)NC1=S ZINC000408741482 1059718601 /nfs/dbraw/zinc/71/86/01/1059718601.db2.gz MGDQLDBFMQVOOE-SDQBBNPISA-N -1 1 507.278 3.111 40 10 KGCBMM CNc1c(I)cc(C=C2SC(=S)[N-]C2=O)cc1I ZINC000408741645 1059717999 /nfs/dbraw/zinc/71/79/99/1059717999.db2.gz 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