smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC1(C)CCc2cc(O)c(O)cc2C1=O ZINC000045803089 343534422 /nfs/dbraw/zinc/53/44/22/343534422.db2.gz SHIOHGLXVUDEOV-UHFFFAOYSA-N -1 0 206.241 2.253 10 10 BECERM N#[N+][N-]CCn1[n-]c(C2CCC2)cc1=O ZINC000409437071 343842267 /nfs/dbraw/zinc/84/22/67/343842267.db2.gz DEGHXQHUEALNJB-UHFFFAOYSA-N -1 0 207.237 2.167 10 10 BECERM CC(C)(C)c1cc(=O)n(CC[N-][N+]#N)[n-]1 ZINC000409440141 343850893 /nfs/dbraw/zinc/85/08/93/343850893.db2.gz SDUSYWIJOBBJRV-UHFFFAOYSA-N -1 0 209.253 2.197 10 10 BECERM CC(C)=CCc1cc(C=O)cc(O)c1[O-] ZINC000039096513 188290637 /nfs/dbraw/zinc/29/06/37/188290637.db2.gz DIYXVDVQPLASLL-UHFFFAOYSA-N -1 0 206.241 2.419 10 10 BECERM CC(=O)c1cc(O)c([O-])cc1Br ZINC000575687824 387377901 /nfs/dbraw/zinc/37/79/01/387377901.db2.gz YOFKXCPIVVDUJH-UHFFFAOYSA-N -1 0 231.045 2.063 10 10 BECERM CN(C)/N=N/c1ccc(CCC(=O)[O-])cc1 ZINC000095934580 172353236 /nfs/dbraw/zinc/35/32/36/172353236.db2.gz SRTPDSNXQPKMGU-OUKQBFOZSA-N -1 0 221.260 2.264 10 10 BECERM CN(C)c1ccc(/C=C/C=C/C(=O)[O-])cc1 ZINC000033966477 345813931 /nfs/dbraw/zinc/81/39/31/345813931.db2.gz ZSAPOECVQGXVKJ-GGWOSOGESA-N -1 0 217.268 2.407 10 10 BECERM O=C([O-])[C@@H]1CCC[C@@H]1Sc1nccs1 ZINC000062766756 385355951 /nfs/dbraw/zinc/35/59/51/385355951.db2.gz KWQAGYDJSKBUEB-RQJHMYQMSA-N -1 0 229.326 2.489 10 10 BECERM Clc1cnc(Sc2cn[nH]n2)s1 ZINC000306954968 351379888 /nfs/dbraw/zinc/37/98/88/351379888.db2.gz PNDGNTVSZRUOBL-UHFFFAOYSA-N -1 0 218.694 2.066 10 10 BECERM O=Cc1c(Cl)cc([O-])c(O)c1Cl ZINC000039096621 384103650 /nfs/dbraw/zinc/10/36/50/384103650.db2.gz YLQLIVAYRBBQMM-UHFFFAOYSA-N -1 0 207.012 2.217 10 10 BECERM O=Cc1cc(O)c([O-])c(Cl)c1Cl ZINC000034356206 385279196 /nfs/dbraw/zinc/27/91/96/385279196.db2.gz DRELBLKEYWKKNI-UHFFFAOYSA-N -1 0 207.012 2.217 10 10 BECERM CCN(CCOC)c1ccc(/C=C\C(=O)[O-])cc1 ZINC000103319241 169866935 /nfs/dbraw/zinc/86/69/35/169866935.db2.gz MHPRLCNRKWOXFD-TWGQIWQCSA-N -1 0 249.310 2.257 10 10 BECERM COCCN(C)c1ccc(/C=C/C(=O)[O-])c(C)c1 ZINC000050578144 174284078 /nfs/dbraw/zinc/28/40/78/174284078.db2.gz GXKDBICJFVCNMZ-FNORWQNLSA-N -1 0 249.310 2.175 10 10 BECERM O=C([O-])C1(CSc2nccs2)CC1 ZINC000691534226 976361641 /nfs/dbraw/zinc/36/16/41/976361641.db2.gz DQNAMIFNBBJWMX-UHFFFAOYSA-N -1 0 215.299 2.100 10 10 BECERM O=Cc1cc(Cl)c([O-])c(O)c1Cl ZINC000039096625 182861876 /nfs/dbraw/zinc/86/18/76/182861876.db2.gz YTNXVKMEXGPGRO-UHFFFAOYSA-N -1 0 207.012 2.217 10 10 BECERM Cc1cc(C)cc(/N=N/S(=O)(=O)[O-])c1 ZINC000039109516 177891067 /nfs/dbraw/zinc/89/10/67/177891067.db2.gz JIYITVXVUIQBBQ-MDZDMXLPSA-N -1 0 214.246 2.190 10 10 BECERM CC(C)Oc1ccc(N(C)CCC(=O)[O-])cc1 ZINC000058497389 167295558 /nfs/dbraw/zinc/29/55/58/167295558.db2.gz AGVIHOYWEIRVHT-UHFFFAOYSA-N -1 0 237.299 2.385 10 10 BECERM CCC[C@@H](NO)c1cc([N+](=O)[O-])ccc1[O-] ZINC000309492722 343620882 /nfs/dbraw/zinc/62/08/82/343620882.db2.gz BFRUTJHDEXFIKI-SECBINFHSA-N -1 0 226.232 2.120 10 10 BECERM O=C([O-])c1cc(Sc2nccs2)ccn1 ZINC000040676405 373592183 /nfs/dbraw/zinc/59/21/83/373592183.db2.gz QBLNQNIYRUPKPW-UHFFFAOYSA-N -1 0 238.293 2.388 10 10 BECERM CN(Cc1ccccc1O)C(F)(F)F ZINC000095074820 384350497 /nfs/dbraw/zinc/35/04/97/384350497.db2.gz ZKDHLWMGHLPAIS-UHFFFAOYSA-N -1 0 205.179 2.344 10 10 BECERM O=C([O-])[C@H]1CCC[C@@H]1Sc1nccs1 ZINC000062766754 385355920 /nfs/dbraw/zinc/35/59/20/385355920.db2.gz KWQAGYDJSKBUEB-BQBZGAKWSA-N -1 0 229.326 2.489 10 10 BECERM O=C([O-])[C@H]1CCC[C@H]1Sc1nccs1 ZINC000062766753 385356994 /nfs/dbraw/zinc/35/69/94/385356994.db2.gz KWQAGYDJSKBUEB-NKWVEPMBSA-N -1 0 229.326 2.489 10 10 BECERM Cc1cc(C(=O)[O-])c(C)n1-c1cc(C)ccn1 ZINC000019844088 187252653 /nfs/dbraw/zinc/25/26/53/187252653.db2.gz UOQSKRPQNUFMGR-UHFFFAOYSA-N -1 0 230.267 2.496 10 10 BECERM Cc1cc(C(=O)[O-])c(C)n1-c1ncccc1C ZINC000019812429 179359035 /nfs/dbraw/zinc/35/90/35/179359035.db2.gz MHIRAOAOYITKRP-UHFFFAOYSA-N -1 0 230.267 2.496 10 10 BECERM N[C@H](c1cc([S-])ccc1O)C(F)(F)F ZINC000072194909 181630367 /nfs/dbraw/zinc/63/03/67/181630367.db2.gz XJMLVXRWDHHGJN-SSDOTTSWSA-N -1 0 223.219 2.243 10 10 BECERM CN(C)c1c(F)cc(/C=C/C(=O)[O-])cc1F ZINC000062723149 187324134 /nfs/dbraw/zinc/32/41/34/187324134.db2.gz AUFUQKWZFWNVJN-ONEGZZNKSA-N -1 0 227.210 2.129 10 10 BECERM O=C([O-])c1cnc(Sc2ccncc2)s1 ZINC000307188454 351589294 /nfs/dbraw/zinc/58/92/94/351589294.db2.gz BJTQZRKICFQRIJ-UHFFFAOYSA-N -1 0 238.293 2.388 10 10 BECERM O=C([O-])c1cccc(Sc2nccs2)n1 ZINC000051067628 385381182 /nfs/dbraw/zinc/38/11/82/385381182.db2.gz MPGJUNJDNPICAB-UHFFFAOYSA-N -1 0 238.293 2.388 10 10 BECERM C[C@H]1CCCCN1CC(=O)c1ccc(O)c(O)c1 ZINC000034989867 177074375 /nfs/dbraw/zinc/07/43/75/177074375.db2.gz HONQJKPJRYGIFA-JTQLQIEISA-N -1 0 249.310 2.155 10 10 BECERM Cc1cc(C(=O)[O-])c(C)n1-c1ccc(C)cn1 ZINC000019812427 178345063 /nfs/dbraw/zinc/34/50/63/178345063.db2.gz ZBUVMHKYKNVEDV-UHFFFAOYSA-N -1 0 230.267 2.496 10 10 BECERM Nc1c2cc(Cl)cnc2sc1C(=O)[O-] ZINC000409441026 343855145 /nfs/dbraw/zinc/85/51/45/343855145.db2.gz NOIYWYLFPMURQN-UHFFFAOYSA-N -1 0 228.660 2.230 10 10 BECERM CC[C@H](C)Nc1c(N)cccc1C(=O)[O-] ZINC000164072397 346589048 /nfs/dbraw/zinc/58/90/48/346589048.db2.gz VBBHREUQOMWRBV-ZETCQYMHSA-N -1 0 208.261 2.177 10 10 BECERM O=C([O-])c1ccncc1Sc1nccs1 ZINC000162506549 371701753 /nfs/dbraw/zinc/70/17/53/371701753.db2.gz YNCSSKSDPKVTGH-UHFFFAOYSA-N -1 0 238.293 2.388 10 10 BECERM CC[C@@H](C)Nc1c(N)cccc1C(=O)[O-] ZINC000164072297 346589228 /nfs/dbraw/zinc/58/92/28/346589228.db2.gz VBBHREUQOMWRBV-SSDOTTSWSA-N -1 0 208.261 2.177 10 10 BECERM O=C([O-])[C@H]1Nc2ccccc2[C@@H]2C=CC[C@H]21 ZINC000013633873 187415045 /nfs/dbraw/zinc/41/50/45/187415045.db2.gz WRJCENKZISEXPF-XRNSZHNASA-N -1 0 215.252 2.225 10 10 BECERM COC[C@H](C)N(C)c1ccc(/C=C\C(=O)[O-])cc1 ZINC000103315028 174538672 /nfs/dbraw/zinc/53/86/72/174538672.db2.gz BIRDFBWSXKVIJM-WDDYJBPVSA-N -1 0 249.310 2.256 10 10 BECERM COc1cccc2c(O)c(C(=O)[O-])sc21 ZINC000084722620 175299663 /nfs/dbraw/zinc/29/96/63/175299663.db2.gz RYHNTTHKKGIYEG-UHFFFAOYSA-N -1 0 224.237 2.314 10 10 BECERM Cc1cc(N(C)C)ccc1/C=C/C(=O)[O-] ZINC000002504922 178095038 /nfs/dbraw/zinc/09/50/38/178095038.db2.gz PCBKJBGTMBERJC-FNORWQNLSA-N -1 0 205.257 2.159 10 10 BECERM O=c1c(O)ccc2oc3ccccc3c([O-])c1-2 ZINC000013838734 343105946 /nfs/dbraw/zinc/10/59/46/343105946.db2.gz XDBLKQQNHFWWHC-UHFFFAOYSA-N -1 0 228.203 2.357 10 10 BECERM [NH3+][C@H](CF)c1cc(F)cc(Cl)c1[O-] ZINC000238684125 345109245 /nfs/dbraw/zinc/10/92/45/345109245.db2.gz PTNGPJYFYXTTSC-SSDOTTSWSA-N -1 0 207.607 2.154 10 10 BECERM O=C([O-])c1cnc(Sc2ccccn2)s1 ZINC000306735480 372063169 /nfs/dbraw/zinc/06/31/69/372063169.db2.gz WFNDNXWGMFQXAG-UHFFFAOYSA-N -1 0 238.293 2.388 10 10 BECERM CC(=O)c1c(Br)ccc(O)c1O ZINC000258328476 384565778 /nfs/dbraw/zinc/56/57/78/384565778.db2.gz CRKSESSYZNCSBD-UHFFFAOYSA-N -1 0 231.045 2.063 10 10 BECERM O=C([O-])[C@@H]1CCC[C@H]1Sc1nccs1 ZINC000062766755 385357009 /nfs/dbraw/zinc/35/70/09/385357009.db2.gz KWQAGYDJSKBUEB-RNFRBKRXSA-N -1 0 229.326 2.489 10 10 BECERM CCOC(=O)c1sc2cc[nH]c2c1[O-] ZINC000001601581 170311061 /nfs/dbraw/zinc/31/10/61/170311061.db2.gz ZKRYGBGWZYNKMX-UHFFFAOYSA-N -1 0 211.242 2.112 10 10 BECERM COCCCN(C)c1ccc(/C=C/C(=O)[O-])cc1 ZINC000062033156 174221329 /nfs/dbraw/zinc/22/13/29/174221329.db2.gz HTFIMYJTVUIQDC-RMKNXTFCSA-N -1 0 249.310 2.257 10 10 BECERM CN(C)c1ccc(/C=C(\F)C(=O)[O-])cc1 ZINC000200072810 538111449 /nfs/dbraw/zinc/11/14/49/538111449.db2.gz CBOUHRJOFHUJGI-YFHOEESVSA-N -1 0 209.220 2.148 10 10 BECERM CN(C)NCc1cc(Cl)cc(Cl)c1[O-] ZINC000134095044 372159807 /nfs/dbraw/zinc/15/98/07/372159807.db2.gz LCWSCBGFNNCSOT-UHFFFAOYSA-N -1 0 235.114 2.265 10 10 BECERM Cc1ccc(C(=O)N[C@@H](C)C(C)C)c(O)c1O ZINC000177660007 385271146 /nfs/dbraw/zinc/27/11/46/385271146.db2.gz GOFZAWJYLDHOGL-VIFPVBQESA-N -1 0 237.299 2.181 10 10 BECERM CCOC(=O)c1sc2ncccc2c1[O-] ZINC000259977122 385634101 /nfs/dbraw/zinc/63/41/01/385634101.db2.gz FIJVFNTYLLARGM-UHFFFAOYSA-N -1 0 223.253 2.179 10 10 BECERM CN(C)c1ccc(OC(F)(F)F)cc1C(=O)[O-] ZINC000575397125 386997959 /nfs/dbraw/zinc/99/79/59/386997959.db2.gz UTERBPAFSMKITM-UHFFFAOYSA-N -1 0 249.188 2.349 10 10 BECERM COc1ccc(Cl)c([O-])c1[C@H]([NH3+])CF ZINC000306940133 351361103 /nfs/dbraw/zinc/36/11/03/351361103.db2.gz HBGIJTBSRDQBJE-ZCFIWIBFSA-N -1 0 219.643 2.024 10 10 BECERM O=C([O-])[C@H]1Nc2ccccc2[C@@H]2C=CC[C@@H]21 ZINC000100828065 188150013 /nfs/dbraw/zinc/15/00/13/188150013.db2.gz WRJCENKZISEXPF-PEXQALLHSA-N -1 0 215.252 2.225 10 10 BECERM N[C@H](c1cccc([S-])c1O)C(F)(F)F ZINC000072194905 181632285 /nfs/dbraw/zinc/63/22/85/181632285.db2.gz DHVDPNQHQYLLFR-SSDOTTSWSA-N -1 0 223.219 2.243 10 10 BECERM O=C([O-])c1ncccc1Sc1nccs1 ZINC000132100526 371751343 /nfs/dbraw/zinc/75/13/43/371751343.db2.gz LIQNLKCVASPCGT-UHFFFAOYSA-N -1 0 238.293 2.388 10 10 BECERM O=C([O-])/C=C/c1ccc(N2CCSCC2)cc1 ZINC000020527183 132331660 /nfs/dbraw/zinc/33/16/60/132331660.db2.gz KGWYGCHEPZXWRQ-ZZXKWVIFSA-N -1 0 249.335 2.338 10 10 BECERM CC(C)(C)c1cc(=O)n(-c2ccc(N)cc2)[n-]1 ZINC000037543639 166543032 /nfs/dbraw/zinc/54/30/32/166543032.db2.gz ZDDSJLBAVKHHPG-UHFFFAOYSA-N -1 0 231.299 2.408 10 10 BECERM CN(C)/N=N\c1ccc(CCC(=O)[O-])cc1 ZINC000100351042 172353740 /nfs/dbraw/zinc/35/37/40/172353740.db2.gz SRTPDSNXQPKMGU-SEYXRHQNSA-N -1 0 221.260 2.264 10 10 BECERM COc1cccc2c1N[C@@H](C(=O)[O-])[C@@H]1CC=C[C@@H]21 ZINC000118075742 175303939 /nfs/dbraw/zinc/30/39/39/175303939.db2.gz JIYQEGVUIRJANB-IYYTYJHQSA-N -1 0 245.278 2.234 10 10 BECERM CCC[C@H](NO)c1cc([N+](=O)[O-])ccc1[O-] ZINC000309492723 343621067 /nfs/dbraw/zinc/62/10/67/343621067.db2.gz BFRUTJHDEXFIKI-VIFPVBQESA-N -1 0 226.232 2.120 10 10 BECERM O=C(NCc1ccccc1)c1sccc1[O-] ZINC000090624631 182256642 /nfs/dbraw/zinc/25/66/42/182256642.db2.gz HXIFLTKWJIEMSF-UHFFFAOYSA-N -1 0 233.292 2.384 10 10 BECERM CN(C)c1ccc(OC(F)(F)F)c(C(=O)[O-])c1 ZINC000575397111 388616378 /nfs/dbraw/zinc/61/63/78/388616378.db2.gz QHCVAFUEQLVFIA-UHFFFAOYSA-N -1 0 249.188 2.349 10 10 BECERM COc1cccc2c1N[C@@H](C(=O)[O-])[C@H]1CC=C[C@@H]21 ZINC000118075746 175303925 /nfs/dbraw/zinc/30/39/25/175303925.db2.gz JIYQEGVUIRJANB-GMOODISLSA-N -1 0 245.278 2.234 10 10 BECERM [O-]c1c(Cl)cc(Cl)cc1CNO ZINC000132042976 371746413 /nfs/dbraw/zinc/74/64/13/371746413.db2.gz ODDKPNZTUBJONF-UHFFFAOYSA-N -1 0 208.044 2.178 10 10 BECERM Cc1ccc(C(=O)N[C@H](C)C(C)C)c(O)c1O ZINC000177660021 385272114 /nfs/dbraw/zinc/27/21/14/385272114.db2.gz GOFZAWJYLDHOGL-SECBINFHSA-N -1 0 237.299 2.181 10 10 BECERM CCN(CC)c1ccc2c(c1)OCC(C(=O)[O-])=C2 ZINC000021952771 169805150 /nfs/dbraw/zinc/80/51/50/169805150.db2.gz YUKSMMWLZAOROY-UHFFFAOYSA-N -1 0 247.294 2.393 10 10 BECERM COc1ccc(N2CCC[C@@H]2CC(=O)[O-])cc1 ZINC000082333257 175139526 /nfs/dbraw/zinc/13/95/26/175139526.db2.gz RJZZVHGTTAUFRI-LLVKDONJSA-N -1 0 235.283 2.139 10 10 BECERM O=c1c2ccccc2oc2c(O)c(O)ccc12 ZINC000015119047 343262993 /nfs/dbraw/zinc/26/29/93/343262993.db2.gz YFVCSEXMOBEPQB-UHFFFAOYSA-N -1 0 228.203 2.357 10 10 in-vivo BECERM O=C([O-])[C@H]1Nc2ccc(F)cc2[C@@H]2C=CC[C@@H]21 ZINC000002495222 188100738 /nfs/dbraw/zinc/10/07/38/188100738.db2.gz MYWYIHKEXNJAGX-PTRXPTGYSA-N -1 0 233.242 2.364 10 10 BECERM CC(C)(Sc1nccs1)C(=O)[O-] ZINC000041989841 388441959 /nfs/dbraw/zinc/44/19/59/388441959.db2.gz NVTXIARBJMFSRI-UHFFFAOYSA-N -1 0 203.288 2.098 10 10 BECERM COc1ccc(N2CCC[C@H]2CC(=O)[O-])cc1 ZINC000082333260 175139440 /nfs/dbraw/zinc/13/94/40/175139440.db2.gz RJZZVHGTTAUFRI-NSHDSACASA-N -1 0 235.283 2.139 10 10 BECERM CN1C=C(C(=O)[O-])Sc2ccccc21 ZINC000076640991 536328599 /nfs/dbraw/zinc/32/85/99/536328599.db2.gz IVMQNNZMFPUABL-UHFFFAOYSA-N -1 0 207.254 2.155 10 10 BECERM