smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCN(CC(=O)Nc1c(C)cccc1C)Cc1cc(Cl)cc(C(C)=O)c1[O-] ZINC000177298032 823425190 /nfs/dbraw/zinc/42/51/90/823425190.db2.gz LFCISRYFRYOCMC-UHFFFAOYSA-N -1 1 388.895 4.326 20 10 GICDMM CCN(CC(=O)Nc1ccccc1OC)Cc1cc(Cl)cc(Cl)c1[O-] ZINC000178857318 822416917 /nfs/dbraw/zinc/41/69/17/822416917.db2.gz LCQNCILYNYHJAK-UHFFFAOYSA-N -1 1 383.275 4.168 20 10 GICDMM O=C(CSc1nnc(-c2cccc3ccccc32)o1)c1ccc([O-])c(O)c1 ZINC000126950252 823987599 /nfs/dbraw/zinc/98/75/99/823987599.db2.gz YJCZAPCQOLRDLO-UHFFFAOYSA-N -1 1 378.409 4.276 20 10 GICDMM C[C@@H](Nc1ccc2c(c1)CN(C)C(=O)N2)c1cc(Br)cc(F)c1[O-] ZINC000186521329 822907890 /nfs/dbraw/zinc/90/78/90/822907890.db2.gz DCIQCHKJEWNIQK-SECBINFHSA-N -1 1 394.244 4.444 20 10 GICDMM CC(=O)Nc1ccc(S(=O)(=O)[N-]c2cc(C)c(O)c(C)c2C)c2ccccc12 ZINC000187057926 823004867 /nfs/dbraw/zinc/00/48/67/823004867.db2.gz PFIKQQULWDRJMC-UHFFFAOYSA-N -1 1 398.484 4.230 20 10 GICDMM O=C1[N-]C(=S)S/C1=C\c1cn(Cc2ccccc2)nc1-c1cccs1 ZINC000006339248 817678876 /nfs/dbraw/zinc/67/88/76/817678876.db2.gz QTBLNOVCAAUXHD-DHDCSXOGSA-N -1 1 383.523 4.149 20 10 GICDMM CC(=O)c1cc(Cl)cc(CN(C)CC(=O)Nc2c(C)cc(C)cc2C)c1[O-] ZINC000177249973 823409272 /nfs/dbraw/zinc/40/92/72/823409272.db2.gz ZYKYCFCWFOZAOP-UHFFFAOYSA-N -1 1 388.895 4.244 20 10 GICDMM CN(C)c1ccc(N2C(=O)/C(=C/c3cc(F)c([O-])c(F)c3)SC2=S)cc1 ZINC000175320559 822934147 /nfs/dbraw/zinc/93/41/47/822934147.db2.gz WXFVZCKSEZNORE-DHDCSXOGSA-N -1 1 392.452 4.142 20 10 GICDMM O=C1[N-]C(=S)S/C1=C\c1cn(Cc2ccccc2)nc1-c1ccccc1 ZINC000007155242 817773893 /nfs/dbraw/zinc/77/38/93/817773893.db2.gz CTHMJQCPHRXOEU-BOPFTXTBSA-N -1 1 377.494 4.087 20 10 GICDMM Cc1ccc(-c2nn(Cc3ccccc3)cc2C=C2SC(=S)[N-]C2=O)cc1 ZINC000007351486 817822362 /nfs/dbraw/zinc/82/23/62/817822362.db2.gz HFLOPCATPJRNRF-WQRHYEAKSA-N -1 1 391.521 4.396 20 10 GICDMM O=C(CSc1nc(-c2ccco2)nc2ccccc21)c1ccc([O-])c(O)c1 ZINC000028618132 820345422 /nfs/dbraw/zinc/34/54/22/820345422.db2.gz NBCJFBNQALMYOR-UHFFFAOYSA-N -1 1 378.409 4.276 20 10 GICDMM O=C(CSc1ncc(-c2ccccc2)n1C[C@@H]1CCCO1)c1ccc([O-])cc1 ZINC000029072738 820389407 /nfs/dbraw/zinc/38/94/07/820389407.db2.gz WGWFFXFDGJFDSS-IBGZPJMESA-N -1 1 394.496 4.410 20 10 GICDMM COCCOc1c(Cl)cccc1NCc1cccc(Br)c1[O-] ZINC000123551335 823520290 /nfs/dbraw/zinc/52/02/90/823520290.db2.gz JYVUDBSOSSLWGU-UHFFFAOYSA-N -1 1 386.673 4.445 20 10 GICDMM C[C@H](Nc1ccc2c(c1)CN(C)C(=O)N2)c1cc(Br)cc(F)c1[O-] ZINC000186521309 822907875 /nfs/dbraw/zinc/90/78/75/822907875.db2.gz DCIQCHKJEWNIQK-VIFPVBQESA-N -1 1 394.244 4.444 20 10 GICDMM COc1ccc(-c2nn(-c3ccccc3)cc2C=C2SC(=S)[N-]C2=O)cc1 ZINC000006846103 204214812 /nfs/dbraw/zinc/21/48/12/204214812.db2.gz VKSQTPJKHVMMEK-GZTJUZNOSA-N -1 1 393.493 4.037 20 10 GICDMM Cc1ccc(-c2nn(-c3ccc(F)cc3)cc2C=C2SC(=S)[N-]C2=O)cc1 ZINC000007155225 817774013 /nfs/dbraw/zinc/77/40/13/817774013.db2.gz IUVRTFGDKDXYNQ-YVLHZVERSA-N -1 1 395.484 4.476 20 10 GICDMM O=C(CSc1ncc(-c2ccccc2)n1C[C@H]1CCCO1)c1ccc([O-])cc1 ZINC000029072748 820389552 /nfs/dbraw/zinc/38/95/52/820389552.db2.gz WGWFFXFDGJFDSS-LJQANCHMSA-N -1 1 394.496 4.410 20 10 GICDMM CC(=O)c1c(C)oc2ncnc([N-]c3nc(-c4ccc(O)c(O)c4)cs3)c21 ZINC000178867343 822417755 /nfs/dbraw/zinc/41/77/55/822417755.db2.gz AXFDHUZXJSFAOP-UHFFFAOYSA-N -1 1 382.401 4.012 20 10 GICDMM Cc1cc([N-]S(=O)(=O)c2ccc(C#N)c(C(F)(F)F)c2)c(C)c(C)c1O ZINC000187060563 823005348 /nfs/dbraw/zinc/00/53/48/823005348.db2.gz HKNCCIGMDBGTQE-UHFFFAOYSA-N -1 1 384.379 4.009 20 10 GICDMM Cc1nn(Cc2ccccc2Cl)c(Cl)c1C=C1SC(=S)[N-]C1=O ZINC000016406726 818437536 /nfs/dbraw/zinc/43/75/36/818437536.db2.gz IBRRQMQNDYATII-SDQBBNPISA-N -1 1 384.313 4.035 20 10 GICDMM O=C(c1ccc2ccccc2c1[O-])N(Cc1ccccc1O)C[C@H]1CCCO1 ZINC000179941568 822581848 /nfs/dbraw/zinc/58/18/48/822581848.db2.gz XPPHXKWGPQCMJY-GOSISDBHSA-N -1 1 377.440 4.072 20 10 GICDMM Cc1cccc(-c2nn(Cc3ccccc3)cc2C=C2SC(=S)[N-]C2=O)c1 ZINC000007155240 817773856 /nfs/dbraw/zinc/77/38/56/817773856.db2.gz HJWRRDYFDZBAMR-WQRHYEAKSA-N -1 1 391.521 4.396 20 10 GICDMM CC(=O)c1cc(Cl)cc(CN2Cc3ccccc3C[C@@H]2c2nnc(C)o2)c1[O-] ZINC000177037625 823356464 /nfs/dbraw/zinc/35/64/64/823356464.db2.gz ZUPZNOKKJYMZAM-LJQANCHMSA-N -1 1 397.862 4.239 20 10 GICDMM CC(C)c1nc2n(n1)CCC[C@@H]2N[C@H](C)c1cc(Br)cc(F)c1[O-] ZINC000185684355 822809976 /nfs/dbraw/zinc/80/99/76/822809976.db2.gz SHTHCIWJTWPIAV-YGRLFVJLSA-N -1 1 397.292 4.194 20 10 GICDMM Cc1cc(O)c(C(C)C)cc1[N-]S(=O)(=O)c1ccc2c3c(cccc31)C(=O)N2 ZINC000123894406 823549745 /nfs/dbraw/zinc/54/97/45/823549745.db2.gz FXEUXFYLVGYMDG-UHFFFAOYSA-N -1 1 396.468 4.344 20 10 GICDMM O=C1[N-]C(=S)S/C1=C/c1csc(-c2cccc(Br)c2)n1 ZINC000192541137 824025767 /nfs/dbraw/zinc/02/57/67/824025767.db2.gz BEKSOLFYXLKCOT-BJMVGYQFSA-N -1 1 383.317 4.061 20 10 GICDMM O=C(c1ccccc1)c1ccc([O-])c(C[NH+]2CCC(OC3CCCC3)CC2)c1[O-] ZINC000170842052 823987869 /nfs/dbraw/zinc/98/78/69/823987869.db2.gz SVKLYAXOTAEKJV-UHFFFAOYSA-N -1 1 395.499 4.252 20 10 GICDMM CC(=O)c1cc(Cl)cc(CN2Cc3ccccc3C[C@H]2c2nnc(C)o2)c1[O-] ZINC000177037612 823356495 /nfs/dbraw/zinc/35/64/95/823356495.db2.gz ZUPZNOKKJYMZAM-IBGZPJMESA-N -1 1 397.862 4.239 20 10 GICDMM O=S(=O)(Nc1cc(Cl)c([O-])c(Cl)c1)c1ccc(Br)cc1 ZINC000003078250 817416730 /nfs/dbraw/zinc/41/67/30/817416730.db2.gz GVVADJJIRXCSDK-UHFFFAOYSA-N -1 1 397.077 4.262 20 10 GICDMM CCO[C@H](C)c1nc(CN(C)Cc2cc(Cl)cc(C(C)=O)c2[O-])cs1 ZINC000177347698 823441832 /nfs/dbraw/zinc/44/18/32/823441832.db2.gz OOZXGZIPJAHPMO-GFCCVEGCSA-N -1 1 382.913 4.434 20 10 GICDMM C[C@@H]1CN(c2ccc(NCc3cccc(Br)c3[O-])cc2)C[C@H](C)O1 ZINC000124814563 823628271 /nfs/dbraw/zinc/62/82/71/823628271.db2.gz DALODWVBQQLCEI-OKILXGFUSA-N -1 1 391.309 4.380 20 10 GICDMM CSc1ccccc1NC(=O)CN(C)Cc1cc(Cl)cc(C(C)=O)c1[O-] ZINC000177246105 823408669 /nfs/dbraw/zinc/40/86/69/823408669.db2.gz FLWXBDIFOMSAEJ-UHFFFAOYSA-N -1 1 392.908 4.041 20 10 GICDMM C[C@@H](NCc1nccs1)c1cc(Br)cc(Br)c1[O-] ZINC000185087648 822735088 /nfs/dbraw/zinc/73/50/88/822735088.db2.gz TWQJPHPFIOZGMU-SSDOTTSWSA-N -1 1 392.116 4.225 20 10 GICDMM CC(=O)c1cc(Cl)cc(CN[C@@H](C)c2nc(Cc3ccccc3)no2)c1[O-] ZINC000185387307 822776657 /nfs/dbraw/zinc/77/66/57/822776657.db2.gz QZQIWIPWGRZXCL-LBPRGKRZSA-N -1 1 385.851 4.073 20 10 GICDMM CC(C)c1nc2n(n1)CCC[C@H]2N[C@H](C)c1cc(Br)cc(F)c1[O-] ZINC000185684373 822809927 /nfs/dbraw/zinc/80/99/27/822809927.db2.gz SHTHCIWJTWPIAV-QMTHXVAHSA-N -1 1 397.292 4.194 20 10 GICDMM Cc1c(NCc2cccc(Br)c2[O-])cccc1C(=O)N1CCCC1 ZINC000125633586 823691856 /nfs/dbraw/zinc/69/18/56/823691856.db2.gz LCRYSDULWUEURT-UHFFFAOYSA-N -1 1 389.293 4.311 20 10 GICDMM Cc1ccc(Nc2nnc(SCC(=O)c3ccc([O-])c(O)c3)s2)cc1C ZINC000005624032 817601414 /nfs/dbraw/zinc/60/14/14/817601414.db2.gz FXOOPHJRXHJVMP-UHFFFAOYSA-N -1 1 387.486 4.285 20 10 GICDMM CCO[C@@H](C)c1nc(CN(C)Cc2cc(Cl)cc(C(C)=O)c2[O-])cs1 ZINC000177347682 823441875 /nfs/dbraw/zinc/44/18/75/823441875.db2.gz OOZXGZIPJAHPMO-LBPRGKRZSA-N -1 1 382.913 4.434 20 10 GICDMM CC(C)(C)c1ccc(-c2nnc(SCC(=O)c3ccc([O-])c(O)c3)o2)cc1 ZINC000005219829 817563508 /nfs/dbraw/zinc/56/35/08/817563508.db2.gz ONLMXQPDOCOEEM-UHFFFAOYSA-N -1 1 384.457 4.420 20 10 GICDMM O=S(=O)([N-]c1cccc(C(F)F)c1Cl)c1cccc2nsnc21 ZINC000574438474 823729387 /nfs/dbraw/zinc/72/93/87/823729387.db2.gz BKFIXXDASFAQJU-UHFFFAOYSA-N -1 1 375.809 4.083 20 10 GICDMM O=C(CSc1nn(-c2ccccc2)c(=S)s1)c1ccc([O-])c(O)c1 ZINC000023589383 818961522 /nfs/dbraw/zinc/96/15/22/818961522.db2.gz AZQUKUZCOQAFMU-UHFFFAOYSA-N -1 1 376.484 4.049 20 10 GICDMM CCn1c(SCC(=O)c2ccc([O-])c(O)c2)nnc1-c1cccc(Cl)c1 ZINC000045963991 822427876 /nfs/dbraw/zinc/42/78/76/822427876.db2.gz MXEXEYRBNXEZEK-UHFFFAOYSA-N -1 1 389.864 4.005 20 10 GICDMM CC(=O)c1cc(Cl)cc(CN[C@H](C)c2nc(Cc3ccccc3)no2)c1[O-] ZINC000185387318 822776717 /nfs/dbraw/zinc/77/67/17/822776717.db2.gz QZQIWIPWGRZXCL-GFCCVEGCSA-N -1 1 385.851 4.073 20 10 GICDMM CC(=O)c1cc(Cl)cc(CN(C)Cc2nc(C(F)(F)F)cs2)c1[O-] ZINC000177362873 823445204 /nfs/dbraw/zinc/44/52/04/823445204.db2.gz UGANCMVDMCHVLZ-UHFFFAOYSA-N -1 1 378.803 4.356 20 10 GICDMM O=C(c1ccc2ccccc2c1[O-])N(Cc1ccccc1O)C[C@@H]1CCCO1 ZINC000179941553 822581833 /nfs/dbraw/zinc/58/18/33/822581833.db2.gz XPPHXKWGPQCMJY-SFHVURJKSA-N -1 1 377.440 4.072 20 10 GICDMM O=C(NC1CCN(Cc2cc(Cl)cc(Cl)c2[O-])CC1)c1ccccc1 ZINC000123068356 823456308 /nfs/dbraw/zinc/45/63/08/823456308.db2.gz CZMJMUXTHDDHSQ-UHFFFAOYSA-N -1 1 379.287 4.093 20 10 GICDMM CC(C)c1nc2n(n1)CCC[C@H]2N[C@@H](C)c1cc(Br)cc(F)c1[O-] ZINC000185684337 822809787 /nfs/dbraw/zinc/80/97/87/822809787.db2.gz SHTHCIWJTWPIAV-IINYFYTJSA-N -1 1 397.292 4.194 20 10 GICDMM CC(C)c1nc2n(n1)CCC[C@@H]2N[C@@H](C)c1cc(Br)cc(F)c1[O-] ZINC000185684315 822809743 /nfs/dbraw/zinc/80/97/43/822809743.db2.gz SHTHCIWJTWPIAV-HZMBPMFUSA-N -1 1 397.292 4.194 20 10 GICDMM Cc1cc(O)c(C(C)C)cc1[N-]S(=O)(=O)c1ccccc1Br ZINC000123893587 823549674 /nfs/dbraw/zinc/54/96/74/823549674.db2.gz MPBIWPIPOLSQGW-UHFFFAOYSA-N -1 1 384.295 4.387 20 10 GICDMM CCn1c2ccccc2c2cc(/C=C3\C(=O)[N-]N(c4ccccc4)C3=O)ccc21 ZINC000059183849 823486541 /nfs/dbraw/zinc/48/65/41/823486541.db2.gz JOSAMXACHMXXRZ-HMMYKYKNSA-N -1 1 381.435 4.276 20 10 GICDMM O=C(c1ccccc1)c1ccc([O-])c(C[NH+]2CCC(c3ccncc3)CC2)c1[O-] ZINC000191282626 823667063 /nfs/dbraw/zinc/66/70/63/823667063.db2.gz XCAJPVQOGHFAPG-UHFFFAOYSA-N -1 1 388.467 4.103 20 10 GICDMM C[C@H](NCc1nccs1)c1cc(Br)cc(Br)c1[O-] ZINC000185087633 822735079 /nfs/dbraw/zinc/73/50/79/822735079.db2.gz TWQJPHPFIOZGMU-ZETCQYMHSA-N -1 1 392.116 4.225 20 10 GICDMM Cc1cc([N-]S(=O)(=O)c2ccc(F)cc2C(F)(F)F)c(C)c(C)c1O ZINC000187061249 823005374 /nfs/dbraw/zinc/00/53/74/823005374.db2.gz PESSQSHHMXEVFW-UHFFFAOYSA-N -1 1 377.359 4.276 20 10 GICDMM CCn1c(-c2ccc3c(c2)OCCO3)cnc1SCC(=O)c1ccc([O-])cc1 ZINC000027104454 820194500 /nfs/dbraw/zinc/19/45/00/820194500.db2.gz MKASTTFDJMKLQH-UHFFFAOYSA-N -1 1 396.468 4.022 20 10 GICDMM CCOC(=O)C(=C([O-])CSc1ncc(C(C)(C)C)s1)c1nc(C)cs1 ZINC000164366910 823798131 /nfs/dbraw/zinc/79/81/31/823798131.db2.gz VWTUFBCGRAAJDT-ZDUSSCGKSA-N -1 1 398.575 4.214 20 10 GICDMM CCOC(=O)C(=C([O-])CSc1ncc(C(C)(C)C)s1)c1nc(C)cs1 ZINC000164366788 823798419 /nfs/dbraw/zinc/79/84/19/823798419.db2.gz VWTUFBCGRAAJDT-CYBMUJFWSA-N -1 1 398.575 4.214 20 10 GICDMM