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)(C)/N=C/c1cc(Cl)cc(Cl)c1[O-] ZINC000000493174 342688923 /nfs/dbraw/zinc/68/89/23/342688923.db2.gz USGOZLWZVPEDNN-MKMNVTDBSA-N -1 0 246.137 3.916 10 30 BHEERM C=C(C(=O)[O-])[C@@H]1CC[C@]2(C)CCCC(=C)[C@H]2C1 ZINC000002558130 571682945 /nfs/dbraw/zinc/68/29/45/571682945.db2.gz UJQGVDNQDFTTLZ-NFAWXSAZSA-N -1 0 234.339 3.790 10 30 endogenous,in-man BHEERM CC#Cc1ccc(-c2ccc(C(=O)[O-])s2)s1 ZINC000005158123 290786394 /nfs/dbraw/zinc/78/63/94/290786394.db2.gz SJVJMFXCINSXFF-UHFFFAOYSA-N -1 0 248.328 3.546 10 30 biogenic,in-vitro BHEERM C=C(C(=O)[O-])[C@H]1CC[C@H](C)[C@@H]2CCC(C)=C2C1 ZINC000006037630 560204779 /nfs/dbraw/zinc/20/47/79/560204779.db2.gz HEIJYTOSZVGQPT-XDTLVQLUSA-N -1 0 234.339 3.790 10 30 biogenic,in-vitro BHEERM [O-]/N=C/c1ccc(-c2ccc(F)c(Cl)c2)o1 ZINC000020436541 385427362 /nfs/dbraw/zinc/42/73/62/385427362.db2.gz JDGKUMRUJZRBBG-MKMNVTDBSA-N -1 0 239.633 3.547 10 30 BHEERM [S-]c1ccccc1/N=C/c1ccccc1 ZINC000020508809 384618866 /nfs/dbraw/zinc/61/88/66/384618866.db2.gz JGNOKHHUQYTYKN-GXDHUFHOSA-N -1 0 213.305 3.726 10 30 BHEERM C=CCO[C@@H](c1ccc(C(=O)[O-])cc1)C(C)(C)C ZINC000029390654 383868093 /nfs/dbraw/zinc/86/80/93/383868093.db2.gz NIFLIMZCOWAOGB-ZDUSSCGKSA-N -1 0 248.322 3.675 10 30 BHEERM C=CCO[C@H](c1ccc(C(=O)[O-])cc1)C(C)(C)C ZINC000029390657 166422203 /nfs/dbraw/zinc/42/22/03/166422203.db2.gz NIFLIMZCOWAOGB-CYBMUJFWSA-N -1 0 248.322 3.675 10 30 BHEERM CCCCCCCCCCCC(=O)CC(=O)[O-] ZINC000032838976 574414095 /nfs/dbraw/zinc/41/40/95/574414095.db2.gz XLKOZYOVXNPWGT-UHFFFAOYSA-N -1 0 242.359 3.951 10 30 endogenous,in-man BHEERM CC(C)=Nc1c(Cl)ccc([O-])c1Cl ZINC000033606956 385254106 /nfs/dbraw/zinc/25/41/06/385254106.db2.gz JJMJCJRISFLLDK-UHFFFAOYSA-N -1 0 218.083 3.811 10 30 BHEERM CCCCC#CCCCCCCC(=O)[O-] ZINC000033822238 350460215 /nfs/dbraw/zinc/46/02/15/350460215.db2.gz UUBZIEXOZGHALO-UHFFFAOYSA-N -1 0 210.317 3.605 10 30 BHEERM C=CC[C@H](Cc1csc2ccccc12)C(=O)[O-] ZINC000038613274 188464741 /nfs/dbraw/zinc/46/47/41/188464741.db2.gz VUUQWXGBGKFKDF-SNVBAGLBSA-N -1 0 246.331 3.721 10 30 BHEERM C=C(Cl)Cc1c(Cl)ccc(Cl)c1[O-] ZINC000038918738 398029917 /nfs/dbraw/zinc/02/99/17/398029917.db2.gz DPKRVBBLCXPTLO-UHFFFAOYSA-N -1 0 237.513 3.994 10 30 BHEERM C=CCc1cc(Br)cc(Cl)c1[O-] ZINC000052064442 350901920 /nfs/dbraw/zinc/90/19/20/350901920.db2.gz OIJACWUOKJSWKL-UHFFFAOYSA-N -1 0 247.519 3.537 10 30 BHEERM CCCCCCC[C@H](O)CCCCCC(=O)[O-] ZINC000059724711 168657557 /nfs/dbraw/zinc/65/75/57/168657557.db2.gz LXFWNUZFODRHJO-ZDUSSCGKSA-N -1 0 244.375 3.743 10 30 in-vitro BHEERM CCCCCCC[C@@H](O)CCCCCC(=O)[O-] ZINC000059724715 386444011 /nfs/dbraw/zinc/44/40/11/386444011.db2.gz LXFWNUZFODRHJO-CYBMUJFWSA-N -1 0 244.375 3.743 10 30 in-vitro BHEERM CCCCCCCc1ccc(O)c(C#N)c1 ZINC000059791673 342864405 /nfs/dbraw/zinc/86/44/05/342864405.db2.gz LNRNXTQHDQVBPJ-UHFFFAOYSA-N -1 0 217.312 3.777 10 30 BHEERM N#Cc1cc(-c2ccc(F)c([O-])c2)ccc1Cl ZINC000065341000 181081069 /nfs/dbraw/zinc/08/10/69/181081069.db2.gz MOXJGALUHAXTLR-UHFFFAOYSA-N -1 0 247.656 3.723 10 30 BHEERM N#Cc1cccc(-c2ccc(O)c(Cl)c2)c1 ZINC000065343068 187273974 /nfs/dbraw/zinc/27/39/74/187273974.db2.gz KGIGYOVKKMMLFT-UHFFFAOYSA-N -1 0 229.666 3.584 10 30 BHEERM N#Cc1cccc(-c2cc(O)cc(Cl)c2)c1 ZINC000065343072 187274067 /nfs/dbraw/zinc/27/40/67/187274067.db2.gz FPSHKIAAAUVLNN-UHFFFAOYSA-N -1 0 229.666 3.584 10 30 BHEERM N#Cc1ccc(-c2ccc([O-])c(Cl)c2)cc1 ZINC000065343074 181095507 /nfs/dbraw/zinc/09/55/07/181095507.db2.gz DEXDMUWWVCTJRU-UHFFFAOYSA-N -1 0 229.666 3.584 10 30 BHEERM N#Cc1ccc(F)c(-c2ccc([O-])c(Cl)c2)c1 ZINC000065343234 181112512 /nfs/dbraw/zinc/11/25/12/181112512.db2.gz ATTKSOLXZYENKR-UHFFFAOYSA-N -1 0 247.656 3.723 10 30 BHEERM N#Cc1ccc(F)c(-c2ccc(Cl)c([O-])c2)c1 ZINC000065343235 181113178 /nfs/dbraw/zinc/11/31/78/181113178.db2.gz IITBKDAACZGQQX-UHFFFAOYSA-N -1 0 247.656 3.723 10 30 BHEERM C=C(Cl)Cc1cc(Cl)cc(Cl)c1[O-] ZINC000071783907 374286903 /nfs/dbraw/zinc/28/69/03/374286903.db2.gz QPIPOOOXAAGTIH-UHFFFAOYSA-N -1 0 237.513 3.994 10 30 BHEERM CCCCCCCC[C@@H](O)CCCCC(=O)[O-] ZINC000079525082 520047456 /nfs/dbraw/zinc/04/74/56/520047456.db2.gz XQMCCPUZOKUEHG-CYBMUJFWSA-N -1 0 244.375 3.743 10 30 BHEERM C=C(C(=O)[O-])[C@@H]1CC[C@]2(C)CCCC(=C)[C@@H]2C1 ZINC000085757035 571787999 /nfs/dbraw/zinc/78/79/99/571787999.db2.gz UJQGVDNQDFTTLZ-IPYPFGDCSA-N -1 0 234.339 3.790 10 30 endogenous,in-man BHEERM C=C(C(=O)[O-])[C@@H]1CC[C@@]2(C)CCCC(=C)[C@H]2C1 ZINC000085757038 571788036 /nfs/dbraw/zinc/78/80/36/571788036.db2.gz UJQGVDNQDFTTLZ-UMVBOHGHSA-N -1 0 234.339 3.790 10 30 endogenous,in-man BHEERM CCCCCCCC[C@H](O)CCCCC(=O)[O-] ZINC000085913299 534985115 /nfs/dbraw/zinc/98/51/15/534985115.db2.gz XQMCCPUZOKUEHG-ZDUSSCGKSA-N -1 0 244.375 3.743 10 30 BHEERM C=CCC1(C(=O)[O-])CCC(C(C)(C)C)CC1 ZINC000086336662 538554074 /nfs/dbraw/zinc/55/40/74/538554074.db2.gz KGWWEOKNBFLZCB-UHFFFAOYSA-N -1 0 224.344 3.870 10 30 BHEERM C=CCCCCCSC(=S)[S-] ZINC000098090321 188050819 /nfs/dbraw/zinc/05/08/19/188050819.db2.gz WZAQLISVKLMNBL-UHFFFAOYSA-N -1 0 206.401 3.681 10 30 BHEERM C=CC[C@@H](/C=C\CCCCC)CC(=O)[O-] ZINC000098090817 166428560 /nfs/dbraw/zinc/42/85/60/166428560.db2.gz QGJYVOXJQRWMMR-CUZBXDDWSA-N -1 0 210.317 3.790 10 30 BHEERM N#Cc1ccc2c(C(=O)[O-])cc3ccccc3c2c1 ZINC000098178834 181131003 /nfs/dbraw/zinc/13/10/03/181131003.db2.gz JIQCEIAJQLIPPE-UHFFFAOYSA-N -1 0 247.253 3.563 10 30 BHEERM CCCCCCC[C@@H](C)CCC(=O)[O-] ZINC000102180770 367953360 /nfs/dbraw/zinc/95/33/60/367953360.db2.gz OABYOCLFOSWJJT-LLVKDONJSA-N -1 0 200.322 3.848 10 30 BHEERM CCCCCCCCCCCC(=O)C(=O)[O-] ZINC000102184301 367954224 /nfs/dbraw/zinc/95/42/24/367954224.db2.gz ICUSPHFFJKGZCW-UHFFFAOYSA-N -1 0 228.332 3.561 10 30 BHEERM CCCCCCCCC(Cl)(Cl)C(=O)[O-] ZINC000103833466 187804546 /nfs/dbraw/zinc/80/45/46/187804546.db2.gz UZILNBHFXQCXKR-UHFFFAOYSA-N -1 0 241.158 3.996 10 30 BHEERM O=C(C=C([O-])c1cccs1)c1cccs1 ZINC000106891769 363588383 /nfs/dbraw/zinc/58/83/83/363588383.db2.gz LSZVMHRIKBGPFO-FPLPWBNLSA-N -1 0 236.317 3.591 10 30 BHEERM C=CC[C@@H](C(=O)[O-])c1ccc(Cl)c(Cl)c1 ZINC000114250124 166428942 /nfs/dbraw/zinc/42/89/42/166428942.db2.gz KPZNUENYSGBIBF-MRVPVSSYSA-N -1 0 245.105 3.738 10 30 BHEERM CCCCCCCCCCOC(=O)[O-] ZINC000115672797 410262145 /nfs/dbraw/zinc/26/21/45/410262145.db2.gz VTRGQZOKQCSGAD-UHFFFAOYSA-N -1 0 202.294 3.822 10 30 BHEERM C=CC1(CC(=O)[O-])CC(C)(C)CC(C)(C)C1 ZINC000143806300 541508978 /nfs/dbraw/zinc/50/89/78/541508978.db2.gz PJFJUNOZDGBPNG-UHFFFAOYSA-N -1 0 224.344 3.870 10 30 BHEERM O/N=C1\c2ccccc2CC[C@H]1c1ccccc1 ZINC000167314014 346704740 /nfs/dbraw/zinc/70/47/40/346704740.db2.gz HVKLZHGBFDINIQ-MWWIPNPYSA-N -1 0 237.302 3.595 10 30 BHEERM O/N=C1\c2ccccc2CC[C@@H]1c1ccccc1 ZINC000167314136 346704623 /nfs/dbraw/zinc/70/46/23/346704623.db2.gz HVKLZHGBFDINIQ-XNSRXUQDSA-N -1 0 237.302 3.595 10 30 BHEERM N#Cc1ccc(-c2ccc([S-])cc2F)cc1 ZINC000221671500 344379251 /nfs/dbraw/zinc/37/92/51/344379251.db2.gz NHPFVUSNWSHNAQ-UHFFFAOYSA-N -1 0 229.279 3.653 10 30 BHEERM [O-]c1ccc(C(F)(F)F)c(F)c1C(F)(F)F ZINC000396045694 344585636 /nfs/dbraw/zinc/58/56/36/344585636.db2.gz CEAFSRGQGQKJKS-UHFFFAOYSA-N -1 0 248.097 3.569 10 30 BHEERM [O-]c1c(F)cc(C(F)(F)F)cc1C(F)(F)F ZINC000396047193 344585858 /nfs/dbraw/zinc/58/58/58/344585858.db2.gz FJWLWOOYVNFWBF-UHFFFAOYSA-N -1 0 248.097 3.569 10 30 BHEERM [O-]c1cc(F)c(C(F)(F)F)cc1C(F)(F)F ZINC000396049128 344590149 /nfs/dbraw/zinc/59/01/49/344590149.db2.gz IPXRPRCRNZVIGH-UHFFFAOYSA-N -1 0 248.097 3.569 10 30 BHEERM [O-]c1cc(C(F)(F)F)cc(F)c1C(F)(F)F ZINC000396049954 344590062 /nfs/dbraw/zinc/59/00/62/344590062.db2.gz JRRGPYULMVJYMS-UHFFFAOYSA-N -1 0 248.097 3.569 10 30 BHEERM [O-]c1cc(F)cc(C(F)(F)F)c1C(F)(F)F ZINC000396050136 344589949 /nfs/dbraw/zinc/58/99/49/344589949.db2.gz KCFKIKQPSZSEKO-UHFFFAOYSA-N -1 0 248.097 3.569 10 30 BHEERM [O-]c1c(C(F)(F)F)cc(F)cc1C(F)(F)F ZINC000396051291 344590295 /nfs/dbraw/zinc/59/02/95/344590295.db2.gz LWTXQGDFHPLHMJ-UHFFFAOYSA-N -1 0 248.097 3.569 10 30 BHEERM [O-]c1c(F)c(C(F)(F)F)ccc1C(F)(F)F ZINC000396053625 344590066 /nfs/dbraw/zinc/59/00/66/344590066.db2.gz PPDDAENJERAVKA-UHFFFAOYSA-N -1 0 248.097 3.569 10 30 BHEERM [O-]c1c(F)ccc(C(F)(F)F)c1C(F)(F)F ZINC000396053692 356432632 /nfs/dbraw/zinc/43/26/32/356432632.db2.gz PUQGXQKNGZWROP-UHFFFAOYSA-N -1 0 248.097 3.569 10 30 BHEERM [O-]c1c(C(F)(F)F)ccc(F)c1C(F)(F)F ZINC000396054358 344589503 /nfs/dbraw/zinc/58/95/03/344589503.db2.gz QVJAVKQKVWGCIH-UHFFFAOYSA-N -1 0 248.097 3.569 10 30 BHEERM N#Cc1ccccc1-c1ccc([O-])c(Cl)c1 ZINC000536952599 323958961 /nfs/dbraw/zinc/95/89/61/323958961.db2.gz FTJPNNCMPVMVDX-UHFFFAOYSA-N -1 0 229.666 3.584 10 30 BHEERM C=C(C)Cc1c(Cl)ccc(Cl)c1[O-] ZINC000575562502 386031120 /nfs/dbraw/zinc/03/11/20/386031120.db2.gz DYQZVOWHWMPXCY-UHFFFAOYSA-N -1 0 217.095 3.818 10 30 BHEERM C=C(C)Cc1ccc(Cl)c(Cl)c1[O-] ZINC000575562562 387704117 /nfs/dbraw/zinc/70/41/17/387704117.db2.gz JRJSWDPWAUCPGA-UHFFFAOYSA-N -1 0 217.095 3.818 10 30 BHEERM C=C(Cl)Cc1ccc(Cl)c(Cl)c1[O-] ZINC000575564508 387704282 /nfs/dbraw/zinc/70/42/82/387704282.db2.gz QFTBZJALINUOEJ-UHFFFAOYSA-N -1 0 237.513 3.994 10 30 BHEERM C=CCc1c([O-])c(Br)ccc1Cl ZINC000575567272 387736150 /nfs/dbraw/zinc/73/61/50/387736150.db2.gz PPVVSAUZTNOHLJ-UHFFFAOYSA-N -1 0 247.519 3.537 10 30 BHEERM C/C(=C/C(=O)c1ccc(O)cc1)CC(C)C ZINC000575626977 387824527 /nfs/dbraw/zinc/82/45/27/387824527.db2.gz ZMBMORSEJUWTHM-LUAWRHEFSA-N -1 0 218.296 3.567 10 30 BHEERM C=C(Cc1ccc(Cl)cc1)C(C)(C)C(=O)[O-] ZINC000584594631 358251754 /nfs/dbraw/zinc/25/17/54/358251754.db2.gz MGQAXODNFQQYAJ-UHFFFAOYSA-N -1 0 238.714 3.550 10 30 BHEERM C=CCCC/C=C/COc1ccc(C(=O)[O-])cc1 ZINC000584597695 358255064 /nfs/dbraw/zinc/25/50/64/358255064.db2.gz DTFFGUDNDSPROP-VOTSOKGWSA-N -1 0 246.306 3.676 10 30 BHEERM C=CCc1cc(C(=O)[O-])cc(CCC)c1C(C)=O ZINC000584597772 358255201 /nfs/dbraw/zinc/25/52/01/358255201.db2.gz JKYGSCQTYQWKGL-UHFFFAOYSA-N -1 0 246.306 3.595 10 30 BHEERM C=CC/C(C(=O)[O-])=C(/Cl)CCCCC ZINC000584611137 358274850 /nfs/dbraw/zinc/27/48/50/358274850.db2.gz MNAMJSZGPBKKNT-KTKRTIGZSA-N -1 0 216.708 3.720 10 30 BHEERM C=CC/C(=N/[O-])c1ccc(Cl)cc1Cl ZINC000584612705 358276372 /nfs/dbraw/zinc/27/63/72/358276372.db2.gz FJGJHJJIEXPWCR-RAXLEYEMSA-N -1 0 230.094 3.748 10 30 BHEERM CC(=O)C=C([O-])c1ccc2cc(Cl)ccc2c1 ZINC000584631436 358297277 /nfs/dbraw/zinc/29/72/77/358297277.db2.gz ZUPFUEANCIANEG-NSIKDUERSA-N -1 0 246.693 3.981 10 30 BHEERM C=CCC1(C(=O)[O-])CC(C)(C)CC(C)(C)C1 ZINC000667643679 537887966 /nfs/dbraw/zinc/88/79/66/537887966.db2.gz FHDHENGSITZQRX-UHFFFAOYSA-N -1 0 224.344 3.870 10 30 BHEERM C=CC1(CC(=O)[O-])CCC(C(C)(C)C)CC1 ZINC000675054057 537890584 /nfs/dbraw/zinc/89/05/84/537890584.db2.gz STSMXRGLQJMGJF-UHFFFAOYSA-N -1 0 224.344 3.870 10 30 BHEERM CCCCCCCc1ccsc1C(=O)[O-] ZINC000675058112 538480696 /nfs/dbraw/zinc/48/06/96/538480696.db2.gz SXLYGFXHCUMAMB-UHFFFAOYSA-N -1 0 226.341 3.959 10 30 BHEERM C#CCC1(C(=O)[O-])CCC(C(C)(C)CC)CC1 ZINC000675074113 538507105 /nfs/dbraw/zinc/50/71/05/538507105.db2.gz RMMJDHPAIQTVMM-UHFFFAOYSA-N -1 0 236.355 3.707 10 30 BHEERM C=C(F)C1(CC(=O)[O-])CCC(CCC)CC1 ZINC000725259674 582803189 /nfs/dbraw/zinc/80/31/89/582803189.db2.gz GOQWDOUKZXTLPY-UHFFFAOYSA-N -1 0 228.307 3.921 10 30 BHEERM C=C(F)C1(CC(=O)[O-])CCC(C(C)C)CC1 ZINC000725259948 582804171 /nfs/dbraw/zinc/80/41/71/582804171.db2.gz LLRYYJZEHPNAQV-UHFFFAOYSA-N -1 0 228.307 3.777 10 30 BHEERM C=C(F)[C@@]1(CC(=O)[O-])C[C@H](C)CC(C)(C)C1 ZINC000725259969 541334888 /nfs/dbraw/zinc/33/48/88/541334888.db2.gz LXXRZPICXCSBRB-NOZJJQNGSA-N -1 0 228.307 3.777 10 30 BHEERM C=C(F)[C@]1(CC(=O)[O-])C[C@H](C)CC(C)(C)C1 ZINC000725259970 541334951 /nfs/dbraw/zinc/33/49/51/541334951.db2.gz LXXRZPICXCSBRB-RNCFNFMXSA-N -1 0 228.307 3.777 10 30 BHEERM C=C(F)[C@@]1(CC(=O)[O-])C[C@@H](C)CC(C)(C)C1 ZINC000725259972 541334369 /nfs/dbraw/zinc/33/43/69/541334369.db2.gz LXXRZPICXCSBRB-TVQRCGJNSA-N -1 0 228.307 3.777 10 30 BHEERM C=C(F)[C@]1(CC(=O)[O-])C[C@@H](C)CC(C)(C)C1 ZINC000725259973 541334468 /nfs/dbraw/zinc/33/44/68/541334468.db2.gz LXXRZPICXCSBRB-ZANVPECISA-N -1 0 228.307 3.777 10 30 BHEERM C=C(F)C1(CC(=O)[O-])CCC(C)(C)CC1 ZINC000725260512 538082358 /nfs/dbraw/zinc/08/23/58/538082358.db2.gz VNUXARHGWNMLSB-UHFFFAOYSA-N -1 0 214.280 3.531 10 30 BHEERM