smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc(C)c2c(N)c(C(=O)[O-])sc2n1 ZINC000019229971 384512706 /nfs/dbraw/zinc/51/27/06/384512706.db2.gz DHDJIMYHPMEMTR-UHFFFAOYSA-N -1 0 222.269 2.194 50 10 BECARM COc1cccc2c1N[C@H](C(=O)[O-])[C@@H]1CC=C[C@H]21 ZINC000004092677 175304094 /nfs/dbraw/zinc/30/40/94/175304094.db2.gz JIYQEGVUIRJANB-JQEORGNBSA-N -1 0 245.278 2.234 50 10 BECARM CN(C)c1ccc(CC(=S)C(=O)[O-])cc1 ZINC000100902486 219842715 /nfs/dbraw/zinc/84/27/15/219842715.db2.gz SMLVBPACIMMDSE-YFHOEESVSA-N -1 0 223.297 2.108 50 10 BECARM O=C([O-])[C@@H]1Nc2c(F)cccc2[C@@H]2C=CC[C@@H]21 ZINC000058850824 387840001 /nfs/dbraw/zinc/84/00/01/387840001.db2.gz LXSOGZGNQOAWFM-QOSJWCAFSA-N -1 0 233.242 2.364 50 10 BECARM COc1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@@H](C(=O)[O-])N2 ZINC000001064584 175214985 /nfs/dbraw/zinc/21/49/85/175214985.db2.gz UZSOIZZSGQKUTA-NRUUGDAUSA-N -1 0 245.278 2.234 50 10 BECARM COc1cccc2c1N[C@@H](C(=O)[O-])[C@@H]1CC=C[C@H]21 ZINC000000276310 175304291 /nfs/dbraw/zinc/30/42/91/175304291.db2.gz JIYQEGVUIRJANB-ZDSQKVDBSA-N -1 0 245.278 2.234 50 10 BECARM COc1ccc(N2CCCCC2)cc1C(=O)[O-] ZINC000014000362 536670723 /nfs/dbraw/zinc/67/07/23/536670723.db2.gz IICPEBHWLVCILJ-UHFFFAOYSA-N -1 0 235.283 2.384 50 10 BECARM Nc1c2cc3c(nc2sc1C(=O)[O-])CCCC3 ZINC000002211747 342716947 /nfs/dbraw/zinc/71/69/47/342716947.db2.gz QGKHXXVKKOXGHU-UHFFFAOYSA-N -1 0 248.307 2.456 50 10 BECARM O=C([O-])c1sc(C(F)(F)F)cc1O ZINC000002559551 342724056 /nfs/dbraw/zinc/72/40/56/342724056.db2.gz VPXDRKKLIQLLJO-UHFFFAOYSA-N -1 0 212.148 2.171 50 10 BECARM O=C([O-])[C@@H]1Nc2ccccc2[C@H]2C=CC[C@H]21 ZINC000000179767 342679520 /nfs/dbraw/zinc/67/95/20/342679520.db2.gz WRJCENKZISEXPF-HLUHBDAQSA-N -1 0 215.252 2.225 50 10 BECARM O=C([O-])[C@@H]1Nc2ccc(F)cc2[C@@H]2C=CC[C@@H]21 ZINC000004011520 342740664 /nfs/dbraw/zinc/74/06/64/342740664.db2.gz MYWYIHKEXNJAGX-VDDIYKPWSA-N -1 0 233.242 2.364 50 10 BECARM O=C([O-])[C@H]1Nc2c(F)cccc2[C@H]2C=CC[C@H]21 ZINC000002481618 342721323 /nfs/dbraw/zinc/72/13/23/342721323.db2.gz LXSOGZGNQOAWFM-GMEUVTARSA-N -1 0 233.242 2.364 50 10 BECARM CC(C)=C1C(=O)NN(c2ccc(C)cc2C)C1=O ZINC000003211180 187245856 /nfs/dbraw/zinc/24/58/56/187245856.db2.gz WCVVFUGIPHNVKI-UHFFFAOYSA-N -1 0 244.294 2.018 50 10 BECARM CC(C)[C@H](Sc1nccs1)C(=O)[O-] ZINC000000337170 187924467 /nfs/dbraw/zinc/92/44/67/187924467.db2.gz ZDXXWCXXFHVLIK-LURJTMIESA-N -1 0 217.315 2.344 50 10 BECARM COC(=O)c1scc(Br)c1[O-] ZINC000000082393 173922846 /nfs/dbraw/zinc/92/28/46/173922846.db2.gz UFTXASQYKJFRKI-UHFFFAOYSA-N -1 0 237.074 2.003 50 10 BECARM COc1ccc2c(c1)[C@H]1C=CC[C@H]1[C@H](C(=O)[O-])N2 ZINC000004498727 175217231 /nfs/dbraw/zinc/21/72/31/175217231.db2.gz UZSOIZZSGQKUTA-OPQQBVKSSA-N -1 0 245.278 2.234 50 10 BECARM COc1cccc2c1N[C@H](C(=O)[O-])[C@@H]1CC=C[C@@H]21 ZINC000013116455 175304016 /nfs/dbraw/zinc/30/40/16/175304016.db2.gz JIYQEGVUIRJANB-PLMOITTCSA-N -1 0 245.278 2.234 50 10 BECARM O=C([O-])[C@@H]1Nc2ccc(F)cc2[C@@H]2C=CC[C@H]21 ZINC000004011522 342740893 /nfs/dbraw/zinc/74/08/93/342740893.db2.gz MYWYIHKEXNJAGX-KBVBSXBZSA-N -1 0 233.242 2.364 50 10 BECARM Nc1ccc(OCc2ccc(C(=O)[O-])o2)cc1 ZINC000038055614 343368420 /nfs/dbraw/zinc/36/84/20/343368420.db2.gz GMOGYQWSWHXFLU-UHFFFAOYSA-N -1 0 233.223 2.139 50 10 BECARM O=C([O-])[C@@H]1Nc2c(F)cccc2[C@@H]2C=CC[C@H]21 ZINC000195305754 385466239 /nfs/dbraw/zinc/46/62/39/385466239.db2.gz LXSOGZGNQOAWFM-LPBBDHJYSA-N -1 0 233.242 2.364 50 10 BECARM COc1cccc2c1N[C@H](C(=O)[O-])[C@H]1CC=C[C@@H]21 ZINC000013116454 175304038 /nfs/dbraw/zinc/30/40/38/175304038.db2.gz JIYQEGVUIRJANB-FWDPORAESA-N -1 0 245.278 2.234 50 10 BECARM O=C([O-])[C@@H]1Nc2ccccc2[C@@H]2C=CC[C@@H]21 ZINC000004245156 342745475 /nfs/dbraw/zinc/74/54/75/342745475.db2.gz WRJCENKZISEXPF-PTOFAABTSA-N -1 0 215.252 2.225 50 10 BECARM O=C([O-])[C@@H]1Nc2c(F)cccc2[C@H]2C=CC[C@@H]21 ZINC000004110448 182522489 /nfs/dbraw/zinc/52/24/89/182522489.db2.gz LXSOGZGNQOAWFM-VFWDIBGWSA-N -1 0 233.242 2.364 50 10 BECARM COC(=O)c1sc(C(F)F)cc1[O-] ZINC000072209545 384200419 /nfs/dbraw/zinc/20/04/19/384200419.db2.gz KKKGZVXRIRAAHN-UHFFFAOYSA-N -1 0 208.185 2.178 50 10 BECARM Cc1c(C)c(CCCC(=O)[O-])cc(O)c1O ZINC000258569426 525676537 /nfs/dbraw/zinc/67/65/37/525676537.db2.gz WGEDFNBFSQAAKL-UHFFFAOYSA-N -1 0 224.256 2.122 50 10 BECARM O=C([O-])[C@H]1Nc2ccccc2[C@H]2C=CC[C@H]21 ZINC000002381317 187245063 /nfs/dbraw/zinc/24/50/63/187245063.db2.gz WRJCENKZISEXPF-UISBYWKRSA-N -1 0 215.252 2.225 50 10 BECARM Nc1ccc(Oc2ccnc(C(=O)[O-])c2)cc1 ZINC000091301739 181723465 /nfs/dbraw/zinc/72/34/65/181723465.db2.gz GNHAPVOOPOBNLE-UHFFFAOYSA-N -1 0 230.223 2.154 50 10 BECARM O=C([O-])C=CC[C@@H]1CC(=O)c2ccccc2C1=O ZINC000044123595 182410977 /nfs/dbraw/zinc/41/09/77/182410977.db2.gz DJCBHJOIJZQYEE-XKEGTWDPSA-N -1 0 244.246 2.103 50 10 BECARM Cc1cc(C(=O)[O-])c(C)n1-c1ccc(O)cc1 ZINC000016577329 384462033 /nfs/dbraw/zinc/46/20/33/384462033.db2.gz ODBKIBCZAKZZCT-UHFFFAOYSA-N -1 0 231.251 2.498 50 10 BECARM O=C([O-])c1cc2cc(O)c(O)cc2s1 ZINC000059524448 386484430 /nfs/dbraw/zinc/48/44/30/386484430.db2.gz WXMGXZXENPTLLY-UHFFFAOYSA-N -1 0 210.210 2.011 50 10 BECARM CC(C)[C@@H](Sc1nccs1)C(=O)[O-] ZINC000000337171 167462877 /nfs/dbraw/zinc/46/28/77/167462877.db2.gz ZDXXWCXXFHVLIK-ZCFIWIBFSA-N -1 0 217.315 2.344 50 10 BECARM CN(C)/N=N/c1cccc(/C=C/C(=O)[O-])c1 ZINC000013897593 172353608 /nfs/dbraw/zinc/35/36/08/172353608.db2.gz ZQDCXYBLIZTDMQ-GYIPPJPDSA-N -1 0 219.244 2.345 50 10 BECARM COc1cccc2c1N[C@@H](C(=O)[O-])[C@H]1CC=C[C@H]21 ZINC000004092676 175304397 /nfs/dbraw/zinc/30/43/97/175304397.db2.gz JIYQEGVUIRJANB-DFAYQTQMSA-N -1 0 245.278 2.234 50 10 BECARM Oc1ccc2ccccc2c1N=Nc1nnn[n-]1 ZINC000254765961 635727242 /nfs/dbraw/zinc/72/72/42/635727242.db2.gz NWCCNBZJEHBRTP-UHFFFAOYSA-N -1 0 240.226 2.474 50 10 BECARM Cc1ccc(C)n1-c1ccc(C(=O)[O-])cc1O ZINC000000266928 342681604 /nfs/dbraw/zinc/68/16/04/342681604.db2.gz FLKQBGZANIUZJR-UHFFFAOYSA-N -1 0 231.251 2.498 50 10 BECARM O=C([O-])[C@@H]1Nc2c(F)cccc2[C@H]2C=CC[C@H]21 ZINC000004110449 342742572 /nfs/dbraw/zinc/74/25/72/342742572.db2.gz LXSOGZGNQOAWFM-JWKOBGCHSA-N -1 0 233.242 2.364 50 10 BECARM Cc1ccc(C)n1-c1cc(C(=O)[O-])ccc1O ZINC000000266927 178508591 /nfs/dbraw/zinc/50/85/91/178508591.db2.gz VGMWQYFVGDAXSK-UHFFFAOYSA-N -1 0 231.251 2.498 50 10 BECARM CN(C)c1ccc(CC(=S)C(=O)[O-])cc1 ZINC000100479508 188149631 /nfs/dbraw/zinc/14/96/31/188149631.db2.gz SMLVBPACIMMDSE-JXMROGBWSA-N -1 0 223.297 2.108 50 10 BECARM O=C([O-])C=CC[C@H]1CC(=O)c2ccccc2C1=O ZINC000102320476 182410476 /nfs/dbraw/zinc/41/04/76/182410476.db2.gz DJCBHJOIJZQYEE-HMVTZJNGSA-N -1 0 244.246 2.103 50 10 BECARM COc1ccc2c(c1)[C@H]1C=CC[C@H]1[C@@H](C(=O)[O-])N2 ZINC000000080464 175216981 /nfs/dbraw/zinc/21/69/81/175216981.db2.gz UZSOIZZSGQKUTA-CWSCBRNRSA-N -1 0 245.278 2.234 50 10 BECARM Cc1ccc(C)n1-c1ccc(C(=O)[O-])c(O)c1 ZINC000000029121 342669974 /nfs/dbraw/zinc/66/99/74/342669974.db2.gz WAYCNXGAKFXIKA-UHFFFAOYSA-N -1 0 231.251 2.498 50 10 BECARM O=C([O-])c1ccc(/N=N/N2CCCC2)cc1 ZINC000000082268 344267859 /nfs/dbraw/zinc/26/78/59/344267859.db2.gz KOFQQOBPZPKFMN-OUKQBFOZSA-N -1 0 219.244 2.479 50 10 BECARM O=C([O-])[C@@H]1Nc2ccccc2[C@H]2C=CC[C@@H]21 ZINC000004245157 182523125 /nfs/dbraw/zinc/52/31/25/182523125.db2.gz WRJCENKZISEXPF-UBHAPETDSA-N -1 0 215.252 2.225 50 10 BECARM O=C1c2ccccc2C(=O)c2cc([O-])ccc21 ZINC000003896782 384033785 /nfs/dbraw/zinc/03/37/85/384033785.db2.gz GCDBEYOJCZLKMC-UHFFFAOYSA-N -1 0 224.215 2.168 50 10 biogenic,in-vitro BECARM CN1CCCc2cc(/C=C\C(=O)[O-])ccc21 ZINC000096817190 132312169 /nfs/dbraw/zinc/31/21/69/132312169.db2.gz PCWGKTAQBXMCJP-ALCCZGGFSA-N -1 0 217.268 2.167 50 10 BECARM O=C([O-])c1ccc(/N=N/SCCO)cc1 ZINC000002346510 342718846 /nfs/dbraw/zinc/71/88/46/342718846.db2.gz XQYXSDKECFGYPC-ZHACJKMWSA-N -1 0 226.257 2.109 50 10 BECARM O=C([O-])[C@@H]1Nc2ccccc2[C@@H]2C=CC[C@H]21 ZINC000004245158 342745341 /nfs/dbraw/zinc/74/53/41/342745341.db2.gz WRJCENKZISEXPF-MKPLZMMCSA-N -1 0 215.252 2.225 50 10 BECARM Nc1[nH][n-]c(=O)c1N=Nc1ccccc1F ZINC000004649642 342749858 /nfs/dbraw/zinc/74/98/58/342749858.db2.gz SUKROSFHSYJIFW-OUKQBFOZSA-N -1 0 221.195 2.252 50 10 BECARM Cc1ccc(C)n1-c1ccc(O)cc1C(=O)[O-] ZINC000000244514 178508985 /nfs/dbraw/zinc/50/89/85/178508985.db2.gz BTNJQFIFTBDRAH-UHFFFAOYSA-N -1 0 231.251 2.498 50 10 BECARM Cn1c(-c2ccccc2)cnc1SCC(=O)[O-] ZINC000036804038 343324420 /nfs/dbraw/zinc/32/44/20/343324420.db2.gz DRJGSULCGDRPFL-UHFFFAOYSA-N -1 0 248.307 2.264 50 10 BECARM Nc1ccc(Cc2nc(C(=O)[O-])cs2)cc1 ZINC000041581523 181709037 /nfs/dbraw/zinc/70/90/37/181709037.db2.gz OZGPRUUPFHMFOS-UHFFFAOYSA-N -1 0 234.280 2.014 50 10 BECARM Cc1nc(-c2ccc(CC(=O)[O-])n2C)cs1 ZINC000044676272 384350330 /nfs/dbraw/zinc/35/03/30/384350330.db2.gz YLRBQHBCYAYBQO-UHFFFAOYSA-N -1 0 236.296 2.084 50 10 BECARM CN1CCCc2cc(/C=C/C(=O)[O-])ccc21 ZINC000039947647 132346900 /nfs/dbraw/zinc/34/69/00/132346900.db2.gz PCWGKTAQBXMCJP-FNORWQNLSA-N -1 0 217.268 2.167 50 10 BECARM COc1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@H](C(=O)[O-])N2 ZINC000004498724 175215183 /nfs/dbraw/zinc/21/51/83/175215183.db2.gz UZSOIZZSGQKUTA-GIPNMCIBSA-N -1 0 245.278 2.234 50 10 BECARM COc1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@@H](C(=O)[O-])N2 ZINC000169305681 175215289 /nfs/dbraw/zinc/21/52/89/175215289.db2.gz UZSOIZZSGQKUTA-BREBYQMCSA-N -1 0 245.278 2.234 50 10 BECARM Cc1ccc(C)n1-c1ccc(C(=O)[O-])cn1 ZINC000045796207 178508685 /nfs/dbraw/zinc/50/86/85/178508685.db2.gz CZCMUEDNTFUBGJ-UHFFFAOYSA-N -1 0 216.240 2.187 50 10 BECARM O=C(CNc1ccccc1)c1ccc(O)c(O)c1 ZINC000000240819 344656473 /nfs/dbraw/zinc/65/64/73/344656473.db2.gz RXJOJYUBIMDMHK-UHFFFAOYSA-N -1 0 243.262 2.393 50 10 BECARM O=C1Nc2c(cccc2Br)C1=C[O-] ZINC000213096921 368405486 /nfs/dbraw/zinc/40/54/86/368405486.db2.gz ZVGGRVJPWYFILL-XQRVVYSFSA-N -1 0 240.056 2.300 50 10 BECARM CCOc1ccc(N=Nc2c(N)[nH][n-]c2=O)cc1 ZINC000252607603 521045135 /nfs/dbraw/zinc/04/51/35/521045135.db2.gz HDAXRXYMBWSCML-UHFFFAOYSA-N -1 0 247.258 2.099 50 10 BECARM Nc1[nH][n-]c(=O)c1N=Nc1cccc(Cl)c1 ZINC000252589343 527421856 /nfs/dbraw/zinc/42/18/56/527421856.db2.gz AJECZIHJOITQNZ-UHFFFAOYSA-N -1 0 237.650 2.354 50 10 BECARM COC(=O)c1sc2ccccc2c1[O-] ZINC000000152829 342677434 /nfs/dbraw/zinc/67/74/34/342677434.db2.gz KNSQDHMBDAMMNO-UHFFFAOYSA-N -1 0 208.238 2.394 50 10 BECARM Cc1ccc(C)n1-c1ccc(O)c(C(=O)[O-])c1 ZINC000000267003 342681694 /nfs/dbraw/zinc/68/16/94/342681694.db2.gz LBDOGIZEEBHJSE-UHFFFAOYSA-N -1 0 231.251 2.498 50 10 BECARM O=C([O-])[C@@H]1Nc2ccc(F)cc2[C@H]2C=CC[C@H]21 ZINC000000218780 182522837 /nfs/dbraw/zinc/52/28/37/182522837.db2.gz MYWYIHKEXNJAGX-YGOYTEALSA-N -1 0 233.242 2.364 50 10 BECARM Cc1cc(=O)c2c([O-])c(O)c3occc3c2o1 ZINC000071774261 384177626 /nfs/dbraw/zinc/17/76/26/384177626.db2.gz DTPJOUUXECRHCV-UHFFFAOYSA-N -1 0 232.191 2.259 50 10 BECARM CN(C)c1ccc(C=C2SC(=O)NC2=O)cc1 ZINC000012403083 384315592 /nfs/dbraw/zinc/31/55/92/384315592.db2.gz FONFGNGCCZIGRM-YFHOEESVSA-N -1 0 248.307 2.077 50 10 BECARM COc1cccc2c1N[C@H](C(=O)[O-])[C@H]1CC=C[C@H]21 ZINC000002380400 175304053 /nfs/dbraw/zinc/30/40/53/175304053.db2.gz JIYQEGVUIRJANB-DVYJOKAKSA-N -1 0 245.278 2.234 50 10 BECARM Cc1cc(C(=O)[O-])c(C)n1-c1ccccn1 ZINC000012528120 384325133 /nfs/dbraw/zinc/32/51/33/384325133.db2.gz ZKFHNXWVHGPBRH-UHFFFAOYSA-N -1 0 216.240 2.187 50 10 BECARM COC(=O)c1sc(C(F)(F)F)cc1[O-] ZINC000002559550 173922658 /nfs/dbraw/zinc/92/26/58/173922658.db2.gz FUICUPYQNGFYSP-UHFFFAOYSA-N -1 0 226.175 2.259 50 10 BECARM O=C1C=C([O-])C=CC1=NNc1[nH]cnc1[N+](=O)[O-] ZINC000101384451 188223900 /nfs/dbraw/zinc/22/39/00/188223900.db2.gz QMEPRXZUFMVQSN-OUKQBFOZSA-N -1 0 249.186 2.145 50 10 BECARM Nc1c2cc3c(nc2sc1C(=O)[O-])CCC3 ZINC000019798271 181667202 /nfs/dbraw/zinc/66/72/02/181667202.db2.gz QMMAONSBNGBEMX-UHFFFAOYSA-N -1 0 234.280 2.065 50 10 BECARM Cc1cc2c(N)c(C(=O)[O-])sc2nc1C ZINC000217726613 178279343 /nfs/dbraw/zinc/27/93/43/178279343.db2.gz PUOJAHDYNVYFLX-UHFFFAOYSA-N -1 0 222.269 2.194 50 10 BECARM O=C([O-])[C@@H]1Nc2ccc(F)cc2[C@H]2C=CC[C@@H]21 ZINC000004011521 182522270 /nfs/dbraw/zinc/52/22/70/182522270.db2.gz MYWYIHKEXNJAGX-HOTUBEGUSA-N -1 0 233.242 2.364 50 10 BECARM Oc1ccc2ccccc2c1N=Nc1nnn[n-]1 ZINC000006576415 183284392 /nfs/dbraw/zinc/28/43/92/183284392.db2.gz NWCCNBZJEHBRTP-OUKQBFOZSA-N -1 0 240.226 2.474 50 10 BECARM O=C1NC(=S)C(=Cc2cccnc2)S1 ZINC000005008969 384372894 /nfs/dbraw/zinc/37/28/94/384372894.db2.gz HXLZPTSNMQTDAN-DAXSKMNVSA-N -1 0 222.294 2.206 50 10 BECARM COc1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](C(=O)[O-])N2 ZINC000004498719 175214911 /nfs/dbraw/zinc/21/49/11/175214911.db2.gz UZSOIZZSGQKUTA-GBIKHYSHSA-N -1 0 245.278 2.234 50 10 BECARM COc1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@H](C(=O)[O-])N2 ZINC000004498722 175217040 /nfs/dbraw/zinc/21/70/40/175217040.db2.gz UZSOIZZSGQKUTA-OUJBWJOFSA-N -1 0 245.278 2.234 50 10 BECARM