smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=c1c2ccc(O)cc2occ1-c1cc2c(c(O)c1)OCO2 ZINC000014759065 560225664 /nfs/dbraw/zinc/22/56/64/560225664.db2.gz BWIIKTOZYRGJBS-UHFFFAOYSA-N 0 2 298.250 2.600 1 0 in-vitro CFAFLN Cn1[nH]c(COc2cc(Cl)cc(Cl)c2)cc1=O ZINC000095555369 185008663 /nfs/dbraw/zinc/00/86/63/185008663.db2.gz QPQKGGZZGRMRMR-UHFFFAOYSA-N 0 2 273.119 2.599 1 0 CFAFLN CC(C)COc1ccc(C[C@H]2SC(=O)NC2=O)cc1 ZINC000026572653 171492415 /nfs/dbraw/zinc/49/24/15/171492415.db2.gz LEPCFJPXFKDCQE-GFCCVEGCSA-N 0 2 279.361 2.616 1 0 CFAFLN O=c1cc(-c2cccnc2)cc(-c2ccccc2)n1O ZINC000095558535 185009723 /nfs/dbraw/zinc/00/97/23/185009723.db2.gz ROTHRBCMRKGDQE-UHFFFAOYSA-N 0 2 264.284 2.815 1 0 CFAFLN COc1ccc(O)c(-c2coc3cc(O)ccc3c2=O)c1 ZINC000012153448 290856198 /nfs/dbraw/zinc/85/61/98/290856198.db2.gz RKJOOKNTHXOANR-UHFFFAOYSA-N 0 2 284.267 2.880 1 0 biogenic,in-vitro CFAFLN C/C=C/c1cc(=O)c2c(CC(C)=O)cc(O)cc2o1 ZINC000095556466 185009711 /nfs/dbraw/zinc/00/97/11/185009711.db2.gz BJRWVWBCAXJUDU-ONEGZZNKSA-N 0 2 258.273 2.663 1 0 CFAFLN c1ccc(Nc2nsc(Nc3ccccn3)n2)nc1 ZINC000040379324 174250072 /nfs/dbraw/zinc/25/00/72/174250072.db2.gz MJCJQQIGIUDHML-UHFFFAOYSA-N 0 2 270.321 2.815 1 0 CFAFLN O=C(O)c1cn(Cc2ccccc2)c2cccc(F)c2c1=O ZINC000045351874 175361623 /nfs/dbraw/zinc/36/16/23/175361623.db2.gz HAKVYHOVTZUCLI-UHFFFAOYSA-N 0 2 297.285 2.887 1 0 CFAFLN CC1=CC[C@@]2(CO)CO[C@@H](c3ccc(O)cc3O)[C@@H]1C2 ZINC000028129302 171548537 /nfs/dbraw/zinc/54/85/37/171548537.db2.gz DPSFHIZAYAXNOM-VNQPRFMTSA-N 0 2 276.332 2.504 1 0 CFAFLN Cc1cc(O)c2c(c1)C[C@H]1CC(=O)CC(=O)C1=C2O ZINC000085504873 560074792 /nfs/dbraw/zinc/07/47/92/560074792.db2.gz YHUOZCXVROYNPG-XPTSAGLGSA-N 0 2 258.273 2.569 1 0 biogenic,in-vitro CFAFLN COc1c(CC=C(C)C)c(O)c(C=O)c(O)c1C(C)=O ZINC000013307181 560213981 /nfs/dbraw/zinc/21/39/81/560213981.db2.gz KWPIOSOVDGRDPO-UHFFFAOYSA-N 0 2 278.304 2.630 1 0 biogenic,in-vitro CFAFLN COc1ccc(-c2coc3cc(O)ccc3c2=O)c(OC)n1 ZINC000045283482 175353445 /nfs/dbraw/zinc/35/34/45/175353445.db2.gz NACZMHQSCCHGDF-UHFFFAOYSA-N 0 2 299.282 2.578 1 0 CFAFLN CC(C)N(C(=S)SCC1=CC(=O)OC1)C(C)C ZINC000071332936 176125875 /nfs/dbraw/zinc/12/58/75/176125875.db2.gz KCRQOLKURDZZLK-UHFFFAOYSA-N 0 2 273.423 2.607 1 0 CFAFLN Cc1cc(=O)c2c(O)c(O)c(-c3ccc(O)cc3)oc-2c1 ZINC000069482026 560078452 /nfs/dbraw/zinc/07/84/52/560078452.db2.gz NKFJZZYKNIWZFC-UHFFFAOYSA-N 0 2 284.267 2.885 1 0 biogenic,in-vitro CFAFLN Cc1cccc(C)c1NC(=O)CCc1n[nH]c(=S)o1 ZINC000006491258 170206143 /nfs/dbraw/zinc/20/61/43/170206143.db2.gz VMQMRUFAPLEUEQ-UHFFFAOYSA-N 0 2 277.349 2.920 1 0 CFAFLN O=C(c1c[nH]c2ccc(F)cc2c1=O)N1CCCCCC1 ZINC000008677569 170344986 /nfs/dbraw/zinc/34/49/86/170344986.db2.gz RPUNUIIXLMGCLG-UHFFFAOYSA-N 0 2 288.322 2.683 3 0 CFAFLN Cc1csc(-c2coc3cc(O)ccc3c2=O)n1 ZINC000005982112 170165351 /nfs/dbraw/zinc/16/53/51/170165351.db2.gz ULXUZGNQFICOQG-UHFFFAOYSA-N 0 2 259.286 2.931 1 0 CFAFLN Cc1cc(-c2c(C)[nH]n(-c3ccc(Cl)cc3)c2=O)n[nH]1 ZINC000008556293 170340288 /nfs/dbraw/zinc/34/02/88/170340288.db2.gz TXWHMWTZYKPLKT-UHFFFAOYSA-N 0 2 288.738 2.826 3 0 CFAFLN CSc1cc2[nH+]c(C(=O)[O-])cn2c2ccccc12 ZINC000040631973 174358232 /nfs/dbraw/zinc/35/82/32/174358232.db2.gz ZRPGXSYFLZUJKK-UHFFFAOYSA-N 0 2 258.302 2.908 1 0 CFAFLN OC[C@H]1c2ccccc2-n2nc(-c3ccccc3)c(O)c21 ZINC000006007053 170168158 /nfs/dbraw/zinc/16/81/58/170168158.db2.gz PFYARDXHCNTGGK-ZDUSSCGKSA-N 0 2 278.311 2.683 1 0 CFAFLN OC(O)(C(F)(F)F)C(F)(F)CCCc1ccccc1 ZINC000040393950 174252733 /nfs/dbraw/zinc/25/27/33/174252733.db2.gz JVTGTXQFSYFADS-UHFFFAOYSA-N 0 2 284.224 2.888 1 0 CFAFLN CC(C)COc1cccc2occ(C(=O)O)c(=O)c12 ZINC000049803887 519764908 /nfs/dbraw/zinc/76/49/08/519764908.db2.gz VYMRUWVXDWYGQU-UHFFFAOYSA-N 0 2 262.261 2.526 1 0 CFAFLN O=C1OCC=C1CSC(=S)Nc1ccccc1 ZINC000071418507 176160443 /nfs/dbraw/zinc/16/04/43/176160443.db2.gz HBEJDPSVFAORCR-UHFFFAOYSA-N 0 2 265.359 2.600 1 0 CFAFLN COc1ccc(C(N)=O)cc1/C=C/c1ccccc1 ZINC000073198173 176460679 /nfs/dbraw/zinc/46/06/79/176460679.db2.gz NCQRGUBSHATDBY-BQYQJAHWSA-N 0 2 253.301 2.965 1 0 CFAFLN O=Cc1c(O)cccc1-c1coc2cc(O)ccc2c1=O ZINC000033830328 290859141 /nfs/dbraw/zinc/85/91/41/290859141.db2.gz RHAHSJPCMYFQTA-UHFFFAOYSA-N 0 2 282.251 2.684 1 0 biogenic,in-vitro CFAFLN CCc1ccccc1NC(=O)CCc1n[nH]c(=S)o1 ZINC000006371725 170195607 /nfs/dbraw/zinc/19/56/07/170195607.db2.gz WWLJKDTZCZTUCM-UHFFFAOYSA-N 0 2 277.349 2.866 1 0 CFAFLN CC(C)COc1ccc(C[C@@H]2SC(=O)NC2=O)cc1 ZINC000026572651 171492660 /nfs/dbraw/zinc/49/26/60/171492660.db2.gz LEPCFJPXFKDCQE-LBPRGKRZSA-N 0 2 279.361 2.616 1 0 CFAFLN C[C@@]1(c2nc3cccc(C(N)=O)c3[nH]2)CCC[N@@H+]1C1CCC1 ZINC000040972792 581092381 /nfs/dbraw/zinc/09/23/81/581092381.db2.gz IGZLGFQFXDRWON-KRWDZBQOSA-N 0 2 298.390 2.525 1 0 CFAFLN O=C([O-])C1=Cc2cc(CCn3cc[nH+]c3)sc2CC1 ZINC000028259147 171554774 /nfs/dbraw/zinc/55/47/74/171554774.db2.gz LGNQGOZIQZDYPM-UHFFFAOYSA-N 0 2 274.345 2.602 1 0 CFAFLN C[C@]1(c2nc3cccc(C(N)=O)c3[nH]2)CCC[N@@H+]1C1CCC1 ZINC000040972791 581092288 /nfs/dbraw/zinc/09/22/88/581092288.db2.gz IGZLGFQFXDRWON-QGZVFWFLSA-N 0 2 298.390 2.525 1 0 CFAFLN CC(C)COc1ccc(-c2nc(-c3ccncc3)n[nH]2)cn1 ZINC000049554537 519762095 /nfs/dbraw/zinc/76/20/95/519762095.db2.gz JBNKDLSXXFKNCX-UHFFFAOYSA-N 0 2 295.346 2.964 1 0 CFAFLN CC(C)Oc1cc2[nH+]c(C(=O)[O-])cn2c2ccccc12 ZINC000040465893 174274942 /nfs/dbraw/zinc/27/49/42/174274942.db2.gz BEFCBBTTYAHWMC-UHFFFAOYSA-N 0 2 270.288 2.973 1 0 CFAFLN O=C1OC(=Cc2ccc(O)cc2)C(O)=C1c1ccc(O)cc1 ZINC000095592985 185014349 /nfs/dbraw/zinc/01/43/49/185014349.db2.gz BNNVVTQUWNGKPH-NTEUORMPSA-N 0 2 296.278 2.965 1 0 CFAFLN OC[C@@H]1c2ccccc2-n2nc(-c3ccccc3)c(O)c21 ZINC000001645817 169732544 /nfs/dbraw/zinc/73/25/44/169732544.db2.gz PFYARDXHCNTGGK-CYBMUJFWSA-N 0 2 278.311 2.683 1 0 CFAFLN CSc1ccc2ccc3[nH+]c(C(=O)[O-])cn3c2c1 ZINC000040465796 174275047 /nfs/dbraw/zinc/27/50/47/174275047.db2.gz NYBJCXLWWOEFCA-UHFFFAOYSA-N 0 2 258.302 2.908 1 0 CFAFLN O=c1c(Nc2ccccc2)c(O)/c1=N\c1ccccc1 ZINC000100069037 375613573 /nfs/dbraw/zinc/61/35/73/375613573.db2.gz BYSFTBLOYNHPIQ-NBVRZTHBSA-N 0 2 264.284 2.604 2 0 CFAFLN CCOC(=O)c1nc(=O)c2cc(C(C)C)sc2[nH]1 ZINC000039240745 174166928 /nfs/dbraw/zinc/16/69/28/174166928.db2.gz WSBSNMSWIFSZCH-UHFFFAOYSA-N 0 2 266.322 2.697 1 0 CFAFLN O=C(O)c1cn(Cc2ccccc2)c2c(F)cccc2c1=O ZINC000045350081 175361487 /nfs/dbraw/zinc/36/14/87/175361487.db2.gz IMEPWKAOCVIIBH-UHFFFAOYSA-N 0 2 297.285 2.887 1 0 CFAFLN CN1C(=O)[C@H](c2ccccc2)C[C@@H](c2ccccc2)C1=O ZINC000073198577 176460568 /nfs/dbraw/zinc/46/05/68/176460568.db2.gz CVSJWIWWDODUBV-HOTGVXAUSA-N 0 2 279.339 2.943 1 0 CFAFLN COC(=O)C(C)=C1OC(=O)C(C=Cc2ccccc2)=C1O ZINC000040404707 174254163 /nfs/dbraw/zinc/25/41/63/174254163.db2.gz CWZHLZUGVHZPQJ-ANVLWLQNSA-N 0 2 286.283 2.516 1 0 CFAFLN Nc1nc(COC(=O)c2ccc(Cl)cc2)cs1 ZINC000073198939 176460717 /nfs/dbraw/zinc/46/07/17/176460717.db2.gz GNSIUUMVIQRUMU-UHFFFAOYSA-N 0 2 268.725 2.736 1 0 CFAFLN COc1ccc(-n2cc(C(=O)O)c(=O)c3ccccc32)cc1 ZINC000096906826 185127331 /nfs/dbraw/zinc/12/73/31/185127331.db2.gz PRNRJTMPDQNRPK-UHFFFAOYSA-N 0 2 295.294 2.698 1 0 CFAFLN O=c1c2ccc(O)cc2occ1-c1ccc2c(c1O)OCO2 ZINC000013546348 560103611 /nfs/dbraw/zinc/10/36/11/560103611.db2.gz GRMSSCUVELGNHC-UHFFFAOYSA-N 0 2 298.250 2.600 1 0 endogenous,in-man CFAFLN CC(C)SC1=Nc2cc(Cl)ccc2S(=O)(=O)N1 ZINC000071317883 176122222 /nfs/dbraw/zinc/12/22/22/176122222.db2.gz LDRMCAMEMVUECF-UHFFFAOYSA-N 0 2 290.797 2.952 1 0 CFAFLN Cc1ccc(C)c(NC(=O)CCc2n[nH]c(=S)o2)c1 ZINC000006486896 170205355 /nfs/dbraw/zinc/20/53/55/170205355.db2.gz PVVJHSULBFZEOP-UHFFFAOYSA-N 0 2 277.349 2.920 1 0 CFAFLN