smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=c1cc(-c2ccccc2)nc(SC2CCCCC2)[n-]1 ZINC000005974758 170164815 /nfs/dbraw/zinc/16/48/15/170164815.db2.gz LEAQZZVQIKOKIK-UHFFFAOYSA-N -1 1 286.400 3.862 1 0 CHAFMM O=c1cc(-c2ccccc2Cl)oc2cccc([O-])c12 ZINC000008680119 170345157 /nfs/dbraw/zinc/34/51/57/170345157.db2.gz NFPVUKYLBNZDIR-UHFFFAOYSA-N -1 1 272.687 3.819 3 0 CHAFMM O=c1cccc2oc(-c3ccccc3Cl)cc([O-])c1-2 ZINC000008680119 170345159 /nfs/dbraw/zinc/34/51/59/170345159.db2.gz NFPVUKYLBNZDIR-UHFFFAOYSA-N -1 1 272.687 3.819 3 0 CHAFMM CCc1cc2c(cc(O)cc2C(=O)c2ccc([O-])cc2)o1 ZINC000071296788 176112208 /nfs/dbraw/zinc/11/22/08/176112208.db2.gz ZAAZVKCSYAJAHS-UHFFFAOYSA-N -1 1 282.295 3.637 1 0 CHAFMM O=C1[N-]C(=O)C(=CC=Cc2ccc(C(F)(F)F)cc2)S1 ZINC000072170764 176333015 /nfs/dbraw/zinc/33/30/15/176333015.db2.gz PYUXARKEBPJUJF-BNHHILBFSA-N -1 1 299.273 3.586 1 0 CHAFMM Cc1c(/C=C/c2ccc(O)cc2)c(=O)oc2cc([O-])ccc12 ZINC000064549166 525518966 /nfs/dbraw/zinc/51/89/66/525518966.db2.gz DNAFQKMANQLDJI-XBXARRHUSA-N -1 1 294.306 3.683 1 0 CHAFMM CC(C)=CCc1c([O-])cc(O)c(C(=O)CCC(C)C)c1O ZINC000013382373 560215922 /nfs/dbraw/zinc/21/59/22/560215922.db2.gz UUBQCCDOEGJMCY-UHFFFAOYSA-N -1 1 292.375 3.931 1 0 biogenic,in-vitro CHAFMM COc1ccc2c(C=O)c(-c3ccc(OC)cc3[O-])oc2c1 ZINC000013340682 290872725 /nfs/dbraw/zinc/87/27/25/290872725.db2.gz JZMPSIUWTYKKET-UHFFFAOYSA-N -1 1 298.294 3.635 1 0 biogenic,in-vitro CHAFMM CCc1oc2ccc(OC)cc2c1C(=O)c1ccc([O-])cc1 ZINC000071715460 176249440 /nfs/dbraw/zinc/24/94/40/176249440.db2.gz JRZLKGRTWHCYMH-UHFFFAOYSA-N -1 1 296.322 3.940 1 0 CHAFMM CCc1cc2cc(OC)cc(C(=O)c3ccc([O-])cc3)c2o1 ZINC000071316165 176121907 /nfs/dbraw/zinc/12/19/07/176121907.db2.gz NUSSJLGJGOSWJM-UHFFFAOYSA-N -1 1 296.322 3.940 1 0 CHAFMM Cc1cc(F)cc(NC(=O)c2ccc3cccnc3c2[O-])c1 ZINC000095542628 185008646 /nfs/dbraw/zinc/00/86/46/185008646.db2.gz ADRIDSHRXIKJOM-UHFFFAOYSA-N -1 1 296.301 3.640 1 0 CHAFMM O=c1cccc2oc(-c3ccc4c(c3)OCC=C4)cc([O-])c1-2 ZINC000095604428 185015159 /nfs/dbraw/zinc/01/51/59/185015159.db2.gz XIGHIIJSZRNJSA-UHFFFAOYSA-N -1 1 292.290 3.571 1 0 CHAFMM CCc1oc2cc(OC)ccc2c1C(=O)c1ccc([O-])cc1 ZINC000071330421 176124191 /nfs/dbraw/zinc/12/41/91/176124191.db2.gz XCFYYKUFGSFYAK-UHFFFAOYSA-N -1 1 296.322 3.940 1 0 CHAFMM O=c1ccc2ccc(Oc3ccc(Cl)cc3[O-])cc2o1 ZINC000021263115 171300463 /nfs/dbraw/zinc/30/04/63/171300463.db2.gz HCNRYRJOSNIZDT-UHFFFAOYSA-N -1 1 288.686 3.944 1 0 CHAFMM CCc1oc2cc(O)ccc2c1C(=O)c1ccc([O-])cc1 ZINC000071319148 176122319 /nfs/dbraw/zinc/12/23/19/176122319.db2.gz DWFUZQVYEKONJB-UHFFFAOYSA-N -1 1 282.295 3.637 1 0 CHAFMM CCNC(=O)c1ccc(Oc2ccc(Cl)cc2[O-])s1 ZINC000095602803 185015302 /nfs/dbraw/zinc/01/53/02/185015302.db2.gz OZXMFQMHOISTHN-UHFFFAOYSA-N -1 1 297.763 3.649 1 0 CHAFMM COc1cc(C)c(Oc2cc(C)cc(OC)c2[O-])c(O)c1 ZINC000039559969 174170260 /nfs/dbraw/zinc/17/02/60/174170260.db2.gz WIOKWEJDRXNVSH-UHFFFAOYSA-N -1 1 290.315 3.524 1 0 CHAFMM O=c1cc2c(c3oc(-c4ccccc4)cc([O-])c1-3)C=CCO2 ZINC000095601030 185015039 /nfs/dbraw/zinc/01/50/39/185015039.db2.gz PHJHYXAJAMTIKE-UHFFFAOYSA-N -1 1 292.290 3.571 1 0 CHAFMM O=c1cc(-c2ccccc2)oc2c3c(cc([O-])c12)OCC=C3 ZINC000095601030 185015040 /nfs/dbraw/zinc/01/50/40/185015040.db2.gz PHJHYXAJAMTIKE-UHFFFAOYSA-N -1 1 292.290 3.571 1 0 CHAFMM C[C@]12CC[C@H](c3cc(F)c([O-])cc3F)C[C@@H]1CC[C@@H]2O ZINC000040394127 174252816 /nfs/dbraw/zinc/25/28/16/174252816.db2.gz BUYMYXGWSMPLEH-NXPNQGMMSA-N -1 1 282.330 3.715 1 0 CHAFMM CCc1oc2c(cccc2[O-])c1C(=O)c1ccc(OC)cc1 ZINC000071315803 176122266 /nfs/dbraw/zinc/12/22/66/176122266.db2.gz UWCIFRISERZAPX-UHFFFAOYSA-N -1 1 296.322 3.940 1 0 CHAFMM Cc1cc([O-])c2cc(Cc3ccccc3C)c(=O)oc2c1 ZINC000095573491 185010209 /nfs/dbraw/zinc/01/02/09/185010209.db2.gz BBAXUAQXLWCMCF-UHFFFAOYSA-N -1 1 280.323 3.706 1 0 CHAFMM O=c1cccc2oc(-c3ccc4c(c3)C=CCO4)cc([O-])c1-2 ZINC000095601133 185015743 /nfs/dbraw/zinc/01/57/43/185015743.db2.gz DWSOQMONXMWUPX-UHFFFAOYSA-N -1 1 292.290 3.571 1 0 CHAFMM [O-]c1cc(O)cc2nc(-c3ccc(F)cc3)sc21 ZINC000040950333 174438315 /nfs/dbraw/zinc/43/83/15/174438315.db2.gz OTLZQFQXGJUPOE-UHFFFAOYSA-N -1 1 261.277 3.514 1 0 CHAFMM CC[C@H](C)Sc1nc(C)c(Cc2ccccc2)c(=O)[n-]1 ZINC000005885587 170150554 /nfs/dbraw/zinc/15/05/54/170150554.db2.gz PWSYYVZKIJLVRX-NSHDSACASA-N -1 1 288.416 3.560 1 0 CHAFMM Cc1ccc(Cc2cc3c([O-])cc(C)cc3oc2=O)cc1 ZINC000095579242 185011417 /nfs/dbraw/zinc/01/14/17/185011417.db2.gz XDYGWSPHHHOZMW-UHFFFAOYSA-N -1 1 280.323 3.706 1 0 CHAFMM CCc1cc2cc(O)cc(C(=O)c3ccc([O-])cc3)c2o1 ZINC000071317260 176122044 /nfs/dbraw/zinc/12/20/44/176122044.db2.gz CAOIVZWYHMZRMN-UHFFFAOYSA-N -1 1 282.295 3.637 1 0 CHAFMM CCc1oc2ccc(O)cc2c1C(=O)c1ccc([O-])cc1 ZINC000071329095 176123993 /nfs/dbraw/zinc/12/39/93/176123993.db2.gz CGUSGHJDNCSDGH-UHFFFAOYSA-N -1 1 282.295 3.637 1 0 CHAFMM CCCCC(=O)c1c([O-])c(Cl)c(OC)c(Cl)c1O ZINC000005819910 560203193 /nfs/dbraw/zinc/20/31/93/560203193.db2.gz VZEUMRXJWIAEOK-UHFFFAOYSA-N -1 1 293.146 3.786 1 0 in-vitro CHAFMM O=c1[nH][n-]c2c1[C@H](c1ccccc1)O[C@H](C1CCCCC1)C2 ZINC000095568509 185010716 /nfs/dbraw/zinc/01/07/16/185010716.db2.gz HVBNQLGDAYCUFL-RDJZCZTQSA-N -1 1 298.386 3.726 3 0 CHAFMM O=c1cc(CN(c2cc(Cl)cc(Cl)c2)C2CC2)[n-][nH]1 ZINC000095583392 185012811 /nfs/dbraw/zinc/01/28/11/185012811.db2.gz IPOXKSQMQSTIQN-UHFFFAOYSA-N -1 1 298.173 3.591 1 0 CHAFMM O=c1ccc2cc(Oc3ccc(Cl)cc3[O-])ccc2o1 ZINC000021263110 171300451 /nfs/dbraw/zinc/30/04/51/171300451.db2.gz AEHMYKKZFUJGLO-UHFFFAOYSA-N -1 1 288.686 3.944 1 0 CHAFMM CN(C(=O)c1ccccc1[O-])c1cc(Cl)cc(Cl)c1 ZINC000040392361 174252391 /nfs/dbraw/zinc/25/23/91/174252391.db2.gz VAGGHASTGCRSOD-UHFFFAOYSA-N -1 1 296.153 3.976 1 0 CHAFMM O=c1c2c(cc3oc(-c4ccccc4)cc([O-])c1-3)OCC=C2 ZINC000095601224 185014958 /nfs/dbraw/zinc/01/49/58/185014958.db2.gz PVUBIPIABHWBAR-UHFFFAOYSA-N -1 1 292.290 3.571 1 0 CHAFMM O=c1cc(-c2ccccc2)oc2cc3c(c([O-])c12)C=CCO3 ZINC000095601224 185014960 /nfs/dbraw/zinc/01/49/60/185014960.db2.gz PVUBIPIABHWBAR-UHFFFAOYSA-N -1 1 292.290 3.571 1 0 CHAFMM O=Nc1c([O-])ccc2cc(Br)ccc21 ZINC000005003972 170053751 /nfs/dbraw/zinc/05/37/51/170053751.db2.gz ZHBZWHMJJIBGSH-UHFFFAOYSA-N -1 1 252.067 3.706 1 0 CHAFMM CCCC[C@H](C)c1cc([O-])c(CC)c(O)c1C=O ZINC000005822023 170143925 /nfs/dbraw/zinc/14/39/25/170143925.db2.gz GEHVGMHDXOHMSW-JTQLQIEISA-N -1 1 250.338 3.766 1 0 CHAFMM O=c1cccc2oc(-c3cccc4c3C=CCO4)cc([O-])c1-2 ZINC000095602849 185015414 /nfs/dbraw/zinc/01/54/14/185015414.db2.gz OBEHQNFCIWZPCF-UHFFFAOYSA-N -1 1 292.290 3.571 1 0 CHAFMM C[C@]12CC[C@H](c3cc(F)c([O-])c(F)c3)C[C@@H]1CC[C@@H]2O ZINC000040393845 174252834 /nfs/dbraw/zinc/25/28/34/174252834.db2.gz ORYBXFVRHVMEJD-CWHUXDBWSA-N -1 1 282.330 3.715 1 0 CHAFMM CCc1cc2c(cc(OC)cc2C(=O)c2ccc([O-])cc2)o1 ZINC000071329070 176123921 /nfs/dbraw/zinc/12/39/21/176123921.db2.gz YIXPBSTVHQMVCU-UHFFFAOYSA-N -1 1 296.322 3.940 1 0 CHAFMM CC[C@@H](C)Sc1nc(C)c(Cc2ccccc2)c(=O)[n-]1 ZINC000005884926 170149996 /nfs/dbraw/zinc/14/99/96/170149996.db2.gz PWSYYVZKIJLVRX-LLVKDONJSA-N -1 1 288.416 3.560 1 0 CHAFMM [O-]c1ccc2nc(-c3ccc(O)cc3)ccc2c1Cl ZINC000028525832 171562088 /nfs/dbraw/zinc/56/20/88/171562088.db2.gz FGSBNIBNUVNBIW-UHFFFAOYSA-N -1 1 271.703 3.966 1 0 in-vivo CHAFMM