smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C/C(=C\CC[C@]1(C)Oc2oc3cc(O)ccc3c(=O)c2[C@H]1C)Cc1cc(C)co1 ZINC000038289435 291142500 /nfs/dbraw/zinc/14/25/00/291142500.db2.gz CNAKVNYQFGVXPI-PMHGJYERSA-N 0 2 394.467 5.624 1 0 biogenic,in-vitro GKAFLN CCOC(=O)c1cc(-c2sc(-c3ccccc3)nc2-c2ccccc2)n[nH]1 ZINC000049111485 205127229 /nfs/dbraw/zinc/12/72/29/205127229.db2.gz XWNVNQSIQSRSOM-UHFFFAOYSA-N 0 2 375.453 5.044 1 0 GKAFLN O=c1c2c(cc(-c3ccc(F)cc3)cc2-c2ccc(F)cc2)[nH]n1-c1ccccc1 ZINC000098083848 211380816 /nfs/dbraw/zinc/38/08/16/211380816.db2.gz CJOTYGVLFYLXTG-UHFFFAOYSA-N 0 2 398.412 5.931 1 0 GKAFLN O=c1oc2ccccc2c(O)c1-c1csc(Nc2cccc3ccccc32)n1 ZINC000084668369 208096908 /nfs/dbraw/zinc/09/69/08/208096908.db2.gz FMEIASOMXWNDPF-UHFFFAOYSA-N 0 2 386.432 5.519 1 0 GKAFLN CCCCc1c(O)c2cccnc2n(-c2ccc(Oc3ccccc3)cc2)c1=O ZINC000100820632 208381102 /nfs/dbraw/zinc/38/11/02/208381102.db2.gz KBOGJXWEEKXNBY-UHFFFAOYSA-N 0 2 386.451 5.226 1 0 GKAFLN O=C(c1cccc2ccccc21)c1cn(Cc2ccccc2)c2ccccc2c1=O ZINC000028864780 221685686 /nfs/dbraw/zinc/68/56/86/221685686.db2.gz XWQSBKBQIGRLGN-UHFFFAOYSA-N 0 2 389.454 5.434 1 0 GKAFLN COc1c(CC=C(C)C)c(O)c(C(=O)c2ccccc2)c(O)c1CC=C(C)C ZINC000014780692 560226218 /nfs/dbraw/zinc/22/62/18/560226218.db2.gz CFNHWEOECGZHRS-UHFFFAOYSA-N 0 2 380.484 5.355 1 0 biogenic,in-vitro GKAFLN O=c1[nH]c2sc3c(c2c(O)c1-c1cccc(Oc2ccccc2)c1)CCC3 ZINC000013680044 210077930 /nfs/dbraw/zinc/07/79/30/210077930.db2.gz GIIYCSHNNAFIBE-UHFFFAOYSA-N 0 2 375.449 5.243 1 0 GKAFLN C/C(=C\C=C\[C@@H](C)CC/C=C(/C)C[C@H]1OC(=O)C(C)=C1O)CCCc1ccoc1 ZINC000101573872 209192421 /nfs/dbraw/zinc/19/24/21/209192421.db2.gz UXFNAATUJSSAHF-CNGQNWGCSA-N 0 2 398.543 6.615 1 0 GKAFLN Oc1c(Cl)cc(Cl)cc1-c1n[nH]c(-c2ccc(Cl)c(Cl)c2)n1 ZINC000029567683 207364746 /nfs/dbraw/zinc/36/47/46/207364746.db2.gz RCCGJEWZJGAFAX-UHFFFAOYSA-N 0 2 375.042 5.458 1 0 GKAFLN O=C(Nc1ccc(=O)c2c(O)cc(-c3ccccc3Cl)oc1-2)c1cccs1 ZINC000013661154 221279335 /nfs/dbraw/zinc/27/93/35/221279335.db2.gz HYULRUZIPDKWDT-UHFFFAOYSA-N 0 2 397.839 5.133 3 0 GKAFLN Cc1ccc2c(c1)[nH+]cn2C/C=C1\c2ccccc2COc2ccc(C(=O)[O-])cc21 ZINC000013727107 221285796 /nfs/dbraw/zinc/28/57/96/221285796.db2.gz VDSMOOPRIAITAZ-KEBDBYFISA-N 0 2 396.446 5.067 1 0 GKAFLN O=c1c(OCc2ccccc2Cl)c(-c2ccccc2)oc2cc(O)cc(O)c12 ZINC000064512553 222072719 /nfs/dbraw/zinc/07/27/19/222072719.db2.gz QCLFHWZABLRYED-UHFFFAOYSA-N 0 2 394.810 5.104 1 0 GKAFLN COc1c(Cl)c(C)c2c(c1Cl)OC(=O)c1c(C)c(Cl)c(O)cc1O2 ZINC000015122057 209192024 /nfs/dbraw/zinc/19/20/24/209192024.db2.gz LSRZUHYIVQJJRO-UHFFFAOYSA-N 0 2 389.618 5.303 1 0 GKAFLN CC(C)=CCCC(C)=Cc1c(O)cc(=O)c2c(O)cc(-c3ccccc3)oc1-2 ZINC000072179433 211081672 /nfs/dbraw/zinc/08/16/72/211081672.db2.gz FBCQWGIDVQZCAN-FOWTUZBSSA-N 0 2 376.452 6.021 1 0 GKAFLN CC(C)=CCCC(C)=Cc1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc12 ZINC000072179433 211081677 /nfs/dbraw/zinc/08/16/77/211081677.db2.gz FBCQWGIDVQZCAN-FOWTUZBSSA-N 0 2 376.452 6.021 1 0 GKAFLN CCCCCCC(=O)c1ccc(O)c(-c2nc3ccc(C(F)(F)F)cc3[nH]2)c1 ZINC000026187950 207310820 /nfs/dbraw/zinc/31/08/20/207310820.db2.gz RCMOGCMADDNZFP-UHFFFAOYSA-N 0 2 390.405 6.107 1 0 GKAFLN O=C1Nc2ccc(-c3ccccc3)cc2/C1=C/c1cc(Cl)c(O)c(Cl)c1 ZINC000026379697 207313357 /nfs/dbraw/zinc/31/33/57/207313357.db2.gz FWRONJFWBOKLJC-PXNMLYILSA-N 0 2 382.246 5.859 1 0 GKAFLN O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)c1cc(Cl)cc(Cl)c1O ZINC000013555568 221272740 /nfs/dbraw/zinc/27/27/40/221272740.db2.gz GBPAYDKUANOLLL-UHFFFAOYSA-N 0 2 384.568 5.624 1 0 GKAFLN O=c1c2ccc(Cl)cc2[nH]c(O)c1-c1ccc2c(c1)Oc1ccccc1O2 ZINC000013775733 210090170 /nfs/dbraw/zinc/09/01/70/210090170.db2.gz KGHHUGWGBOJCJK-UHFFFAOYSA-N 0 2 377.783 5.452 1 0 GKAFLN O=c1[nH]c2cc(Cl)ccc2c(O)c1-c1ccc2c(c1)Oc1ccccc1O2 ZINC000013775733 210090173 /nfs/dbraw/zinc/09/01/73/210090173.db2.gz KGHHUGWGBOJCJK-UHFFFAOYSA-N 0 2 377.783 5.452 1 0 GKAFLN CCCCc1[nH+]c2cc(Cl)c(Cl)cc2n1Cc1ccc(C(=O)[O-])cc1 ZINC000013451158 210060881 /nfs/dbraw/zinc/06/08/81/210060881.db2.gz SBQAMVNLSSTRJG-UHFFFAOYSA-N 0 2 377.271 5.432 1 0 GKAFLN CC(C)=CCCC(C)=Cc1c(O)cc2oc(-c3ccccc3)cc(O)c-2c1=O ZINC000072179432 205317516 /nfs/dbraw/zinc/31/75/16/205317516.db2.gz AEVYUYBCKNILQM-FOWTUZBSSA-N 0 2 376.452 6.021 1 0 GKAFLN CC(C)=CCCC(C)=Cc1c(=O)cc2oc(-c3ccccc3)cc(O)c-2c1O ZINC000072179432 205317519 /nfs/dbraw/zinc/31/75/19/205317519.db2.gz AEVYUYBCKNILQM-FOWTUZBSSA-N 0 2 376.452 6.021 1 0 GKAFLN Nc1nc2c(s1)Cc1cc(-c3ccccc3-c3cc4ccccc4o3)ccc1-2 ZINC000028466596 210528304 /nfs/dbraw/zinc/52/83/04/210528304.db2.gz KFMNYQTTYUBINQ-UHFFFAOYSA-N 0 2 380.472 6.377 1 0 GKAFLN C/C(=C/C=C\[C@H](C)CC/C=C(/C)C[C@@H]1OC(=O)C(C)=C1O)CCCc1ccoc1 ZINC000101700883 208395469 /nfs/dbraw/zinc/39/54/69/208395469.db2.gz UXFNAATUJSSAHF-NPFBCKIXSA-N 0 2 398.543 6.615 1 0 GKAFLN CC(C)(C(=O)[O-])[C@@H](c1ccc(Nc2ccc3ccccc3c2)cc1)n1cc[nH+]c1 ZINC000072118373 222207235 /nfs/dbraw/zinc/20/72/35/222207235.db2.gz RTYXQMMUWJBPMQ-JOCHJYFZSA-N 0 2 385.467 5.480 1 0 GKAFLN O=C1Oc2ccc3ccccc3c2CC1=C(O)c1ccc(-c2ccccc2)cc1 ZINC000072172348 205317829 /nfs/dbraw/zinc/31/78/29/205317829.db2.gz MUEKOHQHMLKHOG-HSZRJFAPSA-N 0 2 378.427 5.467 1 0 GKAFLN O=C(c1cc2c(cc(Cl)c(O)c2Cl)[nH]1)c1ccc(Oc2ccccc2)cc1 ZINC000095562724 208232220 /nfs/dbraw/zinc/23/22/20/208232220.db2.gz GUURQKWKUSVNBL-UHFFFAOYSA-N 0 2 398.245 6.204 1 0 GKAFLN CCCC(=O)c1c(O)c(CC=C(C)C)c2oc(=O)cc(-c3ccccc3)c2c1O ZINC000013334637 209191893 /nfs/dbraw/zinc/19/18/93/209191893.db2.gz NWWAVRDKPXDXSM-UHFFFAOYSA-N 0 2 392.451 5.363 1 0 GKAFLN O=C1OC(=Cc2cccc(C(F)(F)F)c2)C(O)=C1c1cccc2ccccc21 ZINC000028566037 204876482 /nfs/dbraw/zinc/87/64/82/204876482.db2.gz DUYFRVAPFDBLEG-PDGQHHTCSA-N 0 2 382.337 5.726 1 0 GKAFLN COC(=S)Nc1ccc(OCCn2c3ccccc3c3ccccc32)cc1 ZINC000084617933 211170594 /nfs/dbraw/zinc/17/05/94/211170594.db2.gz RHHAYOLXAQKOJF-UHFFFAOYSA-N 0 2 376.481 5.217 1 0 GKAFLN Cc1ccc(N[C@@H]2CCN(C(=O)c3ccc(Cl)cc3)c3ccccc32)cc1 ZINC000103181747 136190874 /nfs/dbraw/zinc/19/08/74/136190874.db2.gz CXTWGQVBMOBBNS-OAQYLSRUSA-N 0 2 376.887 5.852 1 0 GKAFLN CC(C)=CCC/C(C)=C/CC[C@]1(C)Oc2oc3cc(O)ccc3c(=O)c2[C@H]1C ZINC000013375402 291144488 /nfs/dbraw/zinc/14/44/88/291144488.db2.gz CCGSKBSMOVDXJF-OYIAAUSFSA-N 0 2 382.500 6.226 1 0 biogenic,in-vitro GKAFLN Oc1c(Cl)c(Cl)c(O)c(CCNc2ccc3ncccc3c2)c1Cl ZINC000005933818 204156871 /nfs/dbraw/zinc/15/68/71/204156871.db2.gz OZTKLPASWCWPSH-UHFFFAOYSA-N 0 2 383.662 5.261 1 0 GKAFLN O=C([O-])c1ccccc1-c1ccc(CCc2[nH]c(CCc3ccccc3)c[nH+]2)cc1 ZINC000049054313 205125385 /nfs/dbraw/zinc/12/53/85/205125385.db2.gz MJMKUTBRKAYLMA-UHFFFAOYSA-N 0 2 396.490 5.345 1 0 GKAFLN O=C1Oc2ccc3ccccc3c2CC1=C(O)c1ccc(-c2ccccc2)cc1 ZINC000072172347 211081753 /nfs/dbraw/zinc/08/17/53/211081753.db2.gz MUEKOHQHMLKHOG-QHCPKHFHSA-N 0 2 378.427 5.467 1 0 GKAFLN CC(C)(CCC(=O)[O-])Cc1[nH+]c2cc(F)ccc2n1Cc1ccc(Cl)cc1 ZINC000013826765 207001349 /nfs/dbraw/zinc/00/13/49/207001349.db2.gz JPRTVHFLAMHWIX-UHFFFAOYSA-N 0 2 388.870 5.311 1 0 GKAFLN CCCCCC(=O)c1ccc(O)c(-c2nc3ccc(C(F)(F)F)cc3[nH]2)c1 ZINC000026185118 207309784 /nfs/dbraw/zinc/30/97/84/207309784.db2.gz SODRAVKSCAEVNV-UHFFFAOYSA-N 0 2 376.378 5.717 1 0 GKAFLN C/C(=C\CCc1ccoc1)C/C=C/[C@H](C)CC/C=C(/C)C[C@H]1OC(=O)C(C)=C1O ZINC000101633907 208396724 /nfs/dbraw/zinc/39/67/24/208396724.db2.gz OJTFYUFDQRBGAU-QDYMENRLSA-N 0 2 398.543 6.615 1 0 GKAFLN C/C(=C\CC[C@@]1(C)Oc2oc3cc(O)ccc3c(=O)c2[C@H]1C)Cc1cc(C)co1 ZINC000095910557 291142496 /nfs/dbraw/zinc/14/24/96/291142496.db2.gz CNAKVNYQFGVXPI-ZIORBPPUSA-N 0 2 394.467 5.624 1 0 biogenic,in-vitro GKAFLN CC(C)C1=C(Cc2ccccc2)C(=O)O/C1=C\c1cc(Cl)c(O)c(Cl)c1 ZINC000005732389 209231852 /nfs/dbraw/zinc/23/18/52/209231852.db2.gz OLAZDNWZIHSQMW-WQRHYEAKSA-N 0 2 389.278 5.792 1 0 GKAFLN S=C1N=NC(Nc2nc(-c3ccc(Cl)cc3)cs2)N1c1ccccc1 ZINC000049088877 205125359 /nfs/dbraw/zinc/12/53/59/205125359.db2.gz VTYSVYDXGICGOK-UHFFFAOYSA-N 0 2 385.905 5.077 1 0 GKAFLN O=S(=O)(Nc1cc(Cl)cc(Cl)c1)c1cc(Cl)sc1Cl ZINC000053296391 205134893 /nfs/dbraw/zinc/13/48/93/205134893.db2.gz XTUFVGROZQDUAE-UHFFFAOYSA-N 0 2 377.101 5.163 1 0 GKAFLN Cc1ccccc1-c1nn2c(Nc3nc4ccc(Cl)cc4s3)nnc2s1 ZINC000098084863 208367129 /nfs/dbraw/zinc/36/71/29/208367129.db2.gz ADEYHBSQYDFERP-UHFFFAOYSA-N 0 2 398.904 5.168 1 0 GKAFLN Cc1ccc(Oc2cccc(-c3c(O)c4ccc(Cl)cc4[nH]c3=O)c2)cc1 ZINC000013775719 221287888 /nfs/dbraw/zinc/28/78/88/221287888.db2.gz MCQWIIVNQWKJDH-UHFFFAOYSA-N 0 2 377.827 5.655 1 0 GKAFLN