smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)=CCC/C(C)=C/Cc1c(O)cc2oc3cc(O)c4c(c3c(=O)c2c1O)C=CC(C)(C)O4 ZINC000013310993 560214202 /nfs/dbraw/zinc/21/42/02/560214202.db2.gz VXBRNANXWNQRCY-CXUHLZMHSA-N 0 2 462.542 6.482 1 5 biogenic,in-vitro JKBFLN CC(C)=CCC/C(C)=C/Cc1c(=O)cc2oc3cc(O)c4c(c3c(O)c-2c1O)C=CC(C)(C)O4 ZINC000013310993 560214203 /nfs/dbraw/zinc/21/42/03/560214203.db2.gz VXBRNANXWNQRCY-CXUHLZMHSA-N 0 2 462.542 6.482 1 5 biogenic,in-vitro JKBFLN CC(C)=CCc1c(O)cc2oc3c(CC=C(C)C)c(O)c4c(c3c(=O)c2c1O)C=CC(C)(C)O4 ZINC000014768735 563006356 /nfs/dbraw/zinc/00/63/56/563006356.db2.gz ADFJMFQSYNRLEH-UHFFFAOYSA-N 0 2 462.542 6.265 1 5 biogenic,in-vitro JKBFLN CC(C)=CCc1c(=O)cc2oc3c(CC=C(C)C)c(O)c4c(c3c(O)c-2c1O)C=CC(C)(C)O4 ZINC000014768735 563006357 /nfs/dbraw/zinc/00/63/57/563006357.db2.gz ADFJMFQSYNRLEH-UHFFFAOYSA-N 0 2 462.542 6.265 1 5 biogenic,in-vitro JKBFLN Cc1cc(C(=O)c2ccc(Cl)cc2)cc(C(=O)Nc2ccc([N+](=O)[O-])cc2Br)c1O ZINC000029239416 563099311 /nfs/dbraw/zinc/09/93/11/563099311.db2.gz GRJXLLYMIPOUNB-UHFFFAOYSA-N 0 2 489.709 5.508 1 5 JKBFLN Cc1cc(C(=O)c2ccc(Cl)cc2)cc(C(=O)Nc2ccc([N+](=O)[O-])cc2C(F)(F)F)c1O ZINC000029239420 563099333 /nfs/dbraw/zinc/09/93/33/563099333.db2.gz XMDJSVIJEROJSP-UHFFFAOYSA-N 0 2 478.810 5.764 1 5 JKBFLN Cc1cc(C(=O)c2ccc(Cl)c(Cl)c2)cc(C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)c1O ZINC000029242305 563099442 /nfs/dbraw/zinc/09/94/42/563099442.db2.gz QSBBICBLFIWYOC-UHFFFAOYSA-N 0 2 479.703 6.052 1 5 JKBFLN COc1c(O)cc2oc3cc(O)c(C/C=C(/C)CO)c(O)c3c(=O)c2c1C/C=C(\C)CCC=C(C)C ZINC000038944516 563135876 /nfs/dbraw/zinc/13/58/76/563135876.db2.gz BXFCPUCGPCDZKT-XXGRXQMWSA-N 0 2 494.584 5.788 1 5 biogenic,in-vitro JKBFLN CC(C)=CCC[C@@]1(C)C=Cc2c(c(O)cc3oc4cc(O)c(CC=C(C)C)c(O)c4c(=O)c32)O1 ZINC000013409903 560216458 /nfs/dbraw/zinc/21/64/58/560216458.db2.gz QAHKVGNDCXMIJR-NDEPHWFRSA-N 0 2 462.542 6.482 1 5 biogenic,in-vitro JKBFLN Cc1cc(C(=O)c2ccc(Cl)cc2)c(C)c(C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)c1O ZINC000029229032 563098940 /nfs/dbraw/zinc/09/89/40/563098940.db2.gz ICSWVUKMMWNMCE-UHFFFAOYSA-N 0 2 459.285 5.707 1 5 JKBFLN O=[N+]([O-])c1cccnc1Sc1ccccc1NS(=O)(=O)c1ccc(Cl)cc1Cl ZINC000033875186 563111157 /nfs/dbraw/zinc/11/11/57/563111157.db2.gz QKOJFLGMDDOMLK-UHFFFAOYSA-N 0 2 456.332 5.249 1 5 JKBFLN CC(C)=CCc1c(=O)cc2oc3c(CC=C(C)C)c(O)c4c(c3c(O)c-2c1O)C[C@@H](O)C(C)(C)O4 ZINC000043079927 563166980 /nfs/dbraw/zinc/16/69/80/563166980.db2.gz FSQCKCTZUMXJGJ-HXUWFJFHSA-N 0 2 480.557 5.155 1 5 JKBFLN Cc1cc(C(=O)c2ccc(Br)cc2)cc(C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)c1O ZINC000029242382 563099350 /nfs/dbraw/zinc/09/93/50/563099350.db2.gz OBYYFXGOJAJTRF-UHFFFAOYSA-N 0 2 489.709 5.508 1 5 JKBFLN CC(C)=CCc1c(=O)cc2oc3c(CC=C(C)C)c(O)c4c(c3c(O)c-2c1O)C[C@H](O)C(C)(C)O4 ZINC000043079930 563166974 /nfs/dbraw/zinc/16/69/74/563166974.db2.gz FSQCKCTZUMXJGJ-FQEVSTJZSA-N 0 2 480.557 5.155 1 5 JKBFLN O=C(CCc1ccccc1)c1c(=O)c(Cc2ccccc2O)c(O)c2c(O)c3ccccc3oc1-2 ZINC000013307982 291601623 /nfs/dbraw/zinc/60/16/23/291601623.db2.gz NIFSYUFGZVWGGD-UHFFFAOYSA-N 0 2 466.489 5.469 1 5 biogenic,in-vitro JKBFLN CC(C)=CCC/C(C)=C/Cc1c(O)c(CC=C(C)C)c2oc3c(O)ccc(O)c3c(=O)c2c1O ZINC000095485922 560061795 /nfs/dbraw/zinc/06/17/95/560061795.db2.gz SYIJAIGFXDMIRQ-LICLKQGHSA-N 0 2 464.558 6.513 1 5 biogenic,in-vitro JKBFLN CC(C)=CCC/C(C)=C/Cc1c(O)c2c(O)c3c(O)ccc(O)c3oc-2c(CC=C(C)C)c1=O ZINC000095485922 560061796 /nfs/dbraw/zinc/06/17/96/560061796.db2.gz SYIJAIGFXDMIRQ-LICLKQGHSA-N 0 2 464.558 6.513 1 5 biogenic,in-vitro JKBFLN O=[N+]([O-])c1ccc(/C=C/S(=O)(=O)Nc2nc(-c3ccccc3)c(-c3ccccc3)s2)cc1 ZINC000026935621 563037422 /nfs/dbraw/zinc/03/74/22/563037422.db2.gz IZXUUZALWPDAHH-FOCLMDBBSA-N 0 2 463.540 5.798 1 5 JKBFLN COc1c(O)cc2oc3cc(O)c(C/C=C(\C)CCC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C ZINC000043025306 563165414 /nfs/dbraw/zinc/16/54/14/563165414.db2.gz ABFFWBKBJIQSFF-WOJGMQOQSA-N 0 2 478.585 6.816 1 5 JKBFLN CC(C)=CCC/C(C)=C/Cc1c(O)cc(O)c2c(=O)c3c(cc(O)c4c3C=CC(C)(C)O4)oc12 ZINC000014829678 560227091 /nfs/dbraw/zinc/22/70/91/560227091.db2.gz GOLPEIAEOMFCOY-CXUHLZMHSA-N 0 2 462.542 6.482 1 5 biogenic,in-vitro JKBFLN CC(C)=CCC/C(C)=C/Cc1c(=O)cc(O)c2c(O)c3c(cc(O)c4c3C=CC(C)(C)O4)oc1-2 ZINC000014829678 560227093 /nfs/dbraw/zinc/22/70/93/560227093.db2.gz GOLPEIAEOMFCOY-CXUHLZMHSA-N 0 2 462.542 6.482 1 5 biogenic,in-vitro JKBFLN COc1c(O)c(CC=C(C)C)c2oc3cc(O)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C ZINC000014763945 563006361 /nfs/dbraw/zinc/00/63/61/563006361.db2.gz CYZRCBIQIBAFCQ-UHFFFAOYSA-N 0 2 478.585 6.598 1 5 JKBFLN CC(C)=CCC/C(C)=C\Cc1c(O)cc2oc3cc(O)c4c(c3c(=O)c2c1O)C=CC(C)(C)O4 ZINC000095485928 560061930 /nfs/dbraw/zinc/06/19/30/560061930.db2.gz VXBRNANXWNQRCY-SXGWCWSVSA-N 0 2 462.542 6.482 1 5 biogenic,in-vitro JKBFLN CC(C)=CCC/C(C)=C\Cc1c(=O)cc2oc3cc(O)c4c(c3c(O)c-2c1O)C=CC(C)(C)O4 ZINC000095485928 560061933 /nfs/dbraw/zinc/06/19/33/560061933.db2.gz VXBRNANXWNQRCY-SXGWCWSVSA-N 0 2 462.542 6.482 1 5 biogenic,in-vitro JKBFLN Cc1cc(C(=O)c2ccc(Cl)cc2Cl)cc(C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)c1O ZINC000029242299 563099372 /nfs/dbraw/zinc/09/93/72/563099372.db2.gz OAOAELNEBDREPB-UHFFFAOYSA-N 0 2 479.703 6.052 1 5 JKBFLN O=[N+]([O-])c1cc(C(F)(F)F)c(Cl)c([N+](=O)[O-])c1Nc1nc(Cl)c(C(F)(F)F)cc1Cl ZINC000031458321 563108042 /nfs/dbraw/zinc/10/80/42/563108042.db2.gz KONQHUIVKIAMNI-UHFFFAOYSA-N 0 2 499.538 6.639 1 5 JKBFLN COc1c(O)cc2oc3cc(O)c(CC=C(C)C)c(O)c3c(=O)c2c1C/C=C(\C)CCC=C(C)C ZINC000036413522 563130061 /nfs/dbraw/zinc/13/00/61/563130061.db2.gz GVDDDYKLKUMEGV-WOJGMQOQSA-N 0 2 478.585 6.816 1 5 biogenic,in-vitro JKBFLN CCCC[NH+](CCCC)c1ccc(CCc2ccc(Nc3ccc([N+](=O)[O-])cc3C(=O)[O-])cc2)cc1 ZINC000040934325 563157445 /nfs/dbraw/zinc/15/74/45/563157445.db2.gz HCJKXFCNXUTTTB-UHFFFAOYSA-N 0 2 489.616 7.228 1 5 JKBFLN