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(C=Cc1ccccc1)C1=C(O)C(=O)N(c2cccc(C(F)(F)F)c2)[C@@H]1c1ccc(F)cc1 ZINC000102641435 130228567 /nfs/dbraw/zinc/22/85/67/130228567.db2.gz RRLJZVLUYBNDGA-MDLVTALHSA-N -1 2 467.418 6.027 50 30 JKEALM O=[N+]([O-])c1cc(Cc2ccccc2)cc(/C=N/c2ccc(-c3nc4ccccc4s3)c(O)c2)c1[O-] ZINC000001879896 554000110 /nfs/dbraw/zinc/00/01/10/554000110.db2.gz ZPFNGKRINIEICF-LQKURTRISA-N -1 2 481.533 6.624 50 30 JKEALM O=[N+]([O-])c1cccc(/C=N/c2ccc(Oc3ccc(/N=C/c4cccc([N+](=O)[O-])c4O)cc3)cc2)c1[O-] ZINC000009948912 527385217 /nfs/dbraw/zinc/38/52/17/527385217.db2.gz ZXFMVTCIUUPPAN-DPCVLPDWSA-N -1 2 498.451 6.208 50 30 JKEALM O=C([O-])c1cc(/C(c2ccccc2)=C2/C=C(C(=O)O)C(=O)c3ccccc32)c2ccccc2c1O ZINC000001573477 553978803 /nfs/dbraw/zinc/97/88/03/553978803.db2.gz AFVABAWOCZCCMK-LVWGJNHUSA-N -1 2 462.457 5.410 50 30 in-vitro JKEALM Cc1ccc2oc(-c3cc(/N=C/c4c(C)c(Cl)c(C)c([N+](=O)[O-])c4[O-])ccc3O)nc2c1 ZINC000003114261 194227456 /nfs/dbraw/zinc/22/74/56/194227456.db2.gz VPVHNBYAHSQCNC-KIBLKLHPSA-N -1 2 451.866 6.143 50 30 JKEALM O=C([O-])c1cccc(N2C(=O)C(O)=C(C(=O)C=Cc3ccccc3)[C@H]2c2ccccc2Cl)c1 ZINC000020029420 555604917 /nfs/dbraw/zinc/60/49/17/555604917.db2.gz OCNIGDYFRLSKGD-OILJVOJPSA-N -1 2 459.885 5.221 50 30 JKEALM COc1cc([C@H]2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2c2cccc(C(F)(F)F)c2)ccc1O ZINC000100297645 569756893 /nfs/dbraw/zinc/75/68/93/569756893.db2.gz XQNSFIGBOGVVAO-YKATVRGKSA-N -1 2 495.453 5.602 50 30 JKEALM O=[N+]([O-])c1cccc(C=Nc2ccc(Cc3ccc(N=Cc4cccc([N+](=O)[O-])c4O)cc3)cc2)c1[O-] ZINC000252616447 570086661 /nfs/dbraw/zinc/08/66/61/570086661.db2.gz KAOLQMKFXBANOG-UHFFFAOYSA-N -1 2 496.479 6.006 50 30 JKEALM O=C([O-])c1cccc(N2C(=O)C(O)=C(C(=O)C=Cc3ccccc3)[C@H]2c2ccccc2Cl)c1 ZINC000102649568 130230995 /nfs/dbraw/zinc/23/09/95/130230995.db2.gz MTLPQTQFIAOHDL-XRNAITRYSA-N -1 2 459.885 5.221 50 30 JKEALM Cc1ccc2nc(-c3cc(/N=C/c4cc(Br)cc(Cl)c4O)ccc3[O-])oc2c1 ZINC000003025402 526239994 /nfs/dbraw/zinc/23/99/94/526239994.db2.gz CCXXKNWALSLVNK-YSURURNPSA-N -1 2 457.711 6.381 50 30 JKEALM [O-]c1c(Cl)cc(Cl)cc1/C=N/c1ccc(/N=C/c2cc(Cl)cc(Cl)c2O)cc1 ZINC000003162054 526323810 /nfs/dbraw/zinc/32/38/10/526323810.db2.gz BMTSCNZGECYDAW-ZZULHHKVSA-N -1 2 454.140 7.213 50 30 JKEALM C[C@@H]1CCc2cc(F)cc3c2[C@@H]1C([O-])=C(CCc1c(O)c2cc(F)cc4c2n(c1=O)[C@H](C)CC4)C3=O ZINC000100968102 569778023 /nfs/dbraw/zinc/77/80/23/569778023.db2.gz PEKRLYBKGACEOS-GJDIJTJZSA-N -1 2 491.534 5.643 50 30 JKEALM Cc1c(Cl)c(C)c([N+](=O)[O-])c([O-])c1/C=N/c1ccc(-c2nc3ccccc3s2)c(O)c1 ZINC000003115486 194227910 /nfs/dbraw/zinc/22/79/10/194227910.db2.gz VOVXQNBWAYEHIB-YSURURNPSA-N -1 2 453.907 6.304 50 30 JKEALM C[C@@H]1CCc2cc(F)cc3c2[C@@H]1C([O-])=C(CCc1c(O)c2cc(F)cc4c2n(c1=O)[C@@H](C)CC4)C3=O ZINC000102709706 130255875 /nfs/dbraw/zinc/25/58/75/130255875.db2.gz PEKRLYBKGACEOS-XMQCVEROSA-N -1 2 491.534 5.643 50 30 JKEALM C[C@@H]1CCc2cc(F)cc3c2[C@H]1C([O-])=C(CCc1c(O)c2cc(F)cc4c2n(c1=O)[C@@H](C)CC4)C3=O ZINC000102709714 130255939 /nfs/dbraw/zinc/25/59/39/130255939.db2.gz PEKRLYBKGACEOS-XXAQJILISA-N -1 2 491.534 5.643 50 30 JKEALM O=C([O-])c1ccc(NC(=O)CC2S/C(=N\c3ccc(Cl)cc3)N(Cc3ccccc3)C2=O)cc1 ZINC000009846313 526374842 /nfs/dbraw/zinc/37/48/42/526374842.db2.gz MRFKOIZAOKWMJI-UBUZMBAGSA-N -1 2 493.972 5.199 50 30 JKEALM O=C([O-])c1ccc(NC(=O)C[C@@H]2S/C(=N\c3ccc(Cl)cc3)N(Cc3ccccc3)C2=O)cc1 ZINC000009846313 526374857 /nfs/dbraw/zinc/37/48/57/526374857.db2.gz MRFKOIZAOKWMJI-UBUZMBAGSA-N -1 2 493.972 5.199 50 30 JKEALM O=C([O-])c1ccc(NC(=O)CC2S/C(=N\c3ccc(Cl)cc3)N(Cc3ccccc3)C2=O)cc1 ZINC000009846314 526374904 /nfs/dbraw/zinc/37/49/04/526374904.db2.gz MRFKOIZAOKWMJI-SFYCHCKNSA-N -1 2 493.972 5.199 50 30 JKEALM O=C([O-])c1ccc(NC(=O)C[C@H]2S/C(=N\c3ccc(Cl)cc3)N(Cc3ccccc3)C2=O)cc1 ZINC000009846314 526374911 /nfs/dbraw/zinc/37/49/11/526374911.db2.gz MRFKOIZAOKWMJI-SFYCHCKNSA-N -1 2 493.972 5.199 50 30 JKEALM CC(C)c1ccc([C@H]2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2c2cccc(C(=O)[O-])c2)cc1 ZINC000020052388 555620070 /nfs/dbraw/zinc/62/00/70/555620070.db2.gz ZLZXDIHMUKLPJG-CFWGEQFBSA-N -1 2 467.521 5.691 50 30 biogenic JKEALM [O-]c1c(Cl)cc(Cl)cc1/C=N/c1ccccc1/N=C/c1cc(Cl)cc(Cl)c1O ZINC000100461099 569761737 /nfs/dbraw/zinc/76/17/37/569761737.db2.gz ONNCKJVZAXGJGZ-ZZULHHKVSA-N -1 2 454.140 7.213 50 30 JKEALM O=[N+]([O-])c1ccc([O-])c(/C=N/c2ccc(Oc3ccc(/N=C/c4cc([N+](=O)[O-])ccc4O)cc3)cc2)c1 ZINC000003097952 194225640 /nfs/dbraw/zinc/22/56/40/194225640.db2.gz BVXJRQNZIBNUJR-DPCVLPDWSA-N -1 2 498.451 6.208 50 30 JKEALM CC(C)c1ccc([C@@H]2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2c2cccc(C(=O)[O-])c2)cc1 ZINC000020052391 555620065 /nfs/dbraw/zinc/62/00/65/555620065.db2.gz ZLZXDIHMUKLPJG-WVKUQPHVSA-N -1 2 467.521 5.691 50 30 biogenic JKEALM O=C([O-])c1cc(/C(c2ccccc2)=C2\C=C(C(=O)O)C(=O)c3ccccc32)c2ccccc2c1O ZINC000031362072 556396340 /nfs/dbraw/zinc/39/63/40/556396340.db2.gz AFVABAWOCZCCMK-YYDJUVGSSA-N -1 2 462.457 5.410 50 30 in-vitro JKEALM C[C@@H]1CCc2cc(F)cc3c2[C@H]1C([O-])=C(CCc1c(O)c2cc(F)cc4c2n(c1=O)[C@H](C)CC4)C3=O ZINC000100968109 569778041 /nfs/dbraw/zinc/77/80/41/569778041.db2.gz PEKRLYBKGACEOS-CSTKLKAISA-N -1 2 491.534 5.643 50 30 JKEALM Cc1ccc2nc(-c3cc(/N=C/c4c(C)c(Cl)c(C)c([N+](=O)[O-])c4[O-])ccc3O)oc2c1 ZINC000003114247 194227597 /nfs/dbraw/zinc/22/75/97/194227597.db2.gz YLYKHALBZXGQLB-KIBLKLHPSA-N -1 2 451.866 6.143 50 30 JKEALM O=C([O-])c1cccc(N2C(=O)C(O)=C(C(=O)C=Cc3ccccc3)[C@@H]2c2ccccc2Cl)c1 ZINC000102540786 130196378 /nfs/dbraw/zinc/19/63/78/130196378.db2.gz MTLPQTQFIAOHDL-SJNBJEQYSA-N -1 2 459.885 5.221 50 30 JKEALM O=[N+]([O-])c1ccc([O-])c(/C=N/c2ccc(Cc3ccc(/N=C/c4cc([N+](=O)[O-])ccc4O)cc3)cc2)c1 ZINC000015772490 527369925 /nfs/dbraw/zinc/36/99/25/527369925.db2.gz IXFWLFGPYOVAEA-LPHFKDDMSA-N -1 2 496.479 6.006 50 30 JKEALM O=C([O-])c1cccc(N2C(=O)C(O)=C(C(=O)C=Cc3ccccc3)[C@@H]2c2ccccc2Cl)c1 ZINC000020029419 555604947 /nfs/dbraw/zinc/60/49/47/555604947.db2.gz OCNIGDYFRLSKGD-DSTYWPJMSA-N -1 2 459.885 5.221 50 30 JKEALM COc1cc([C@@H]2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2c2cccc(C(F)(F)F)c2)ccc1O ZINC000100297650 569756973 /nfs/dbraw/zinc/75/69/73/569756973.db2.gz XQNSFIGBOGVVAO-IYNHSRRRSA-N -1 2 495.453 5.602 50 30 JKEALM CCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)([O-])O)OC(=O)CCCCCCCCC ZINC000058638841 195380203 /nfs/dbraw/zinc/38/02/03/195380203.db2.gz PHQFPHNJHDEXLJ-OAQYLSRUSA-N -1 2 480.579 5.832 50 30 in-vitro JKEALM CCCCCCCCCC(=O)OC[C@H](CO[P@](=O)([O-])O)OC(=O)CCCCCCCCC ZINC000058638841 195380205 /nfs/dbraw/zinc/38/02/05/195380205.db2.gz PHQFPHNJHDEXLJ-OAQYLSRUSA-N -1 2 480.579 5.832 50 30 in-vitro JKEALM