smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCCSc1nc2c([n-]1)[nH]c(=O)[nH]c2=O ZINC000001574519 342703822 /nfs/dbraw/zinc/70/38/22/342703822.db2.gz FHSDDYQZPCCDJS-UHFFFAOYSA-N -1 3 240.288 0.832 40 0 BCABHM CN(C)C(C(N)=O)=C([O-])c1ccccc1 ZINC000001702800 342710266 /nfs/dbraw/zinc/71/02/66/342710266.db2.gz IBHPRNUUMLBXTE-VIFPVBQESA-N -1 3 206.245 0.285 40 0 BCABHM C[C@@H](N)C(=O)Nc1ccc(C(=O)[O-])c(O)c1 ZINC000002034992 342714897 /nfs/dbraw/zinc/71/48/97/342714897.db2.gz FZMVVYHNYFUAFY-RXMQYKEDSA-N -1 3 224.216 0.376 40 0 BCABHM Nc1ccc2c(c1)[C@]1(CCC2)NC(=O)[N-]C1=O ZINC000002041431 342715064 /nfs/dbraw/zinc/71/50/64/342715064.db2.gz ORTQJYBKHABVMX-LBPRGKRZSA-N -1 3 231.255 0.640 40 0 BCABHM N[C@H](CC(=O)[O-])C(=O)Nc1ccccc1 ZINC000006061641 342773202 /nfs/dbraw/zinc/77/32/02/342773202.db2.gz ZHMXJJSFAWDVAO-MRVPVSSYSA-N -1 3 208.217 0.427 40 0 BCABHM N[C@@H](Cc1ccc(O)cc1)c1nnn[n-]1 ZINC000008648919 342839707 /nfs/dbraw/zinc/83/97/07/342839707.db2.gz SFFNWCLVUDDUMU-QMMMGPOBSA-N -1 3 205.221 0.148 40 0 BCABHM O=C1[N-]C(=O)[C@@]2(C[C@@H]3CCC[C@@](O)(C3)C2)N1 ZINC000217618846 398321828 /nfs/dbraw/zinc/32/18/28/398321828.db2.gz RIEHJWZUIHTFEV-ONOSFVFSSA-N -1 3 224.260 0.280 40 0 BCABHM Cc1nc(N)c([C@@H](O)c2ccccc2)c(=O)[n-]1 ZINC000016363273 342909967 /nfs/dbraw/zinc/90/99/67/342909967.db2.gz BYCMFOJVPZXDPW-JTQLQIEISA-N -1 3 231.255 0.742 40 0 BCABHM Nc1nc(NCc2ccco2)cc(=O)[n-]1 ZINC000016991593 342918686 /nfs/dbraw/zinc/91/86/86/342918686.db2.gz JXRKASBRUBSKQC-UHFFFAOYSA-N -1 3 206.205 0.557 40 0 BCABHM CC(C)(C)OC(=S)[N-][C@H]1C=CS(=O)(=O)C1 ZINC000040166700 187263665 /nfs/dbraw/zinc/26/36/65/187263665.db2.gz TXOLVHPQEYNODA-ZETCQYMHSA-N -1 3 249.357 0.987 40 0 BCABHM O=c1cc(NCc2ccncc2)[nH]c(=O)[n-]1 ZINC000013222665 343772053 /nfs/dbraw/zinc/77/20/53/343772053.db2.gz SEHGRTLSCYUHFA-UHFFFAOYSA-N -1 3 218.216 0.070 40 0 BCABHM CN1CCC[C@H]1Cn1cc(C(=O)[O-])nn1 ZINC000307260766 343790243 /nfs/dbraw/zinc/79/02/43/343790243.db2.gz UCGCNTJMDFTRGP-ZETCQYMHSA-N -1 3 210.237 0.071 40 0 BCABHM C[C@@H](C(=O)[O-])N1CCC(O)(C(F)(F)F)CC1 ZINC000303443899 343796665 /nfs/dbraw/zinc/79/66/65/343796665.db2.gz XIRKTFAQCGTJBS-LURJTMIESA-N -1 3 241.209 0.849 40 0 BCABHM CC(=O)N1CCC(N2CC(C(=O)[O-])C2)CC1 ZINC000300850603 343796746 /nfs/dbraw/zinc/79/67/46/343796746.db2.gz LSRMBLWPJQPPHY-UHFFFAOYSA-N -1 3 226.276 0.014 40 0 BCABHM CC[C@H](C(=O)[O-])N1CCN(C(=O)C2CC2)CC1 ZINC000409426246 343822108 /nfs/dbraw/zinc/82/21/08/343822108.db2.gz DVHWZZGAEJJMCM-SNVBAGLBSA-N -1 3 240.303 0.404 40 0 BCABHM C[C@H]1CN(c2cc(=O)[n-]c(=O)[nH]2)C[C@H](C)O1 ZINC000409429533 343805663 /nfs/dbraw/zinc/80/56/63/343805663.db2.gz JUFIFRASDKLJQU-BQBZGAKWSA-N -1 3 225.248 0.501 40 0 BCABHM C[C@@H]1CN(c2cc(=O)[n-]c(=O)[nH]2)C[C@H](C)O1 ZINC000409429537 343805709 /nfs/dbraw/zinc/80/57/09/343805709.db2.gz JUFIFRASDKLJQU-KNVOCYPGSA-N -1 3 225.248 0.501 40 0 BCABHM O=C1CC2(CNC2)Oc2cc([O-])ccc21 ZINC000409434630 343834528 /nfs/dbraw/zinc/83/45/28/343834528.db2.gz ZJTBDTGQPTZCPJ-UHFFFAOYSA-N -1 3 205.213 0.699 40 0 BCABHM CCCCNC(=O)CN1CC[C@@H](C(=O)[O-])C1 ZINC000062133328 344482918 /nfs/dbraw/zinc/48/29/18/344482918.db2.gz PEIGAYQLTHRXCX-SECBINFHSA-N -1 3 228.292 0.309 40 0 BCABHM O=C([O-])[C@H]1CCN(CC(=O)N2CCCCC2)C1 ZINC000062134442 344483053 /nfs/dbraw/zinc/48/30/53/344483053.db2.gz KZYAYCAKDJSPHX-JTQLQIEISA-N -1 3 240.303 0.405 40 0 BCABHM CC(C)(C)OC(=O)N1CCC[N-]S1(=O)=O ZINC000166673049 187303067 /nfs/dbraw/zinc/30/30/67/187303067.db2.gz TZEXBPGMKLDBTM-UHFFFAOYSA-N -1 3 236.293 0.462 40 0 BCABHM COC(=O)[C@@]([O-])(c1cccn1C)C(F)(F)F ZINC000031829488 349425909 /nfs/dbraw/zinc/42/59/09/349425909.db2.gz NNVLHKKFKGTZSW-QMMMGPOBSA-N -1 3 237.177 0.948 40 0 BCABHM CCOc1ccnc2c1c(=O)[n-]c(=O)n2C ZINC000026421409 350275843 /nfs/dbraw/zinc/27/58/43/350275843.db2.gz VHUJKDYAVQZOHL-UHFFFAOYSA-N -1 3 221.216 0.021 40 0 BCABHM O=C([O-])CCN1CCOC[C@H]2CCC[C@H]21 ZINC000409434193 350472822 /nfs/dbraw/zinc/47/28/22/350472822.db2.gz OLVNSEQHUYSFIG-NXEZZACHSA-N -1 3 213.277 0.962 40 0 BCABHM [O-]c1cccnc1-c1nnnn1CCF ZINC000685937938 538761149 /nfs/dbraw/zinc/76/11/49/538761149.db2.gz CDKDVBDXZJNZLQ-UHFFFAOYSA-N -1 3 209.184 0.410 40 0 BCABHM [O-]c1ccc(-c2nnnn2CC(F)F)nc1 ZINC000685938273 538763856 /nfs/dbraw/zinc/76/38/56/538763856.db2.gz OFBCUBBMGHTRAC-UHFFFAOYSA-N -1 3 227.174 0.706 40 0 BCABHM CCCC[C@H](NC(=O)[C@@H](C)N)C(=O)[O-] ZINC000001575564 169010189 /nfs/dbraw/zinc/01/01/89/169010189.db2.gz RSIYBPVKRVHPQK-RQJHMYQMSA-N -1 3 202.254 0.093 40 0 BCABHM CCCN1CCc2nc(N)[n-]c(=O)c2C1 ZINC000049474139 169209482 /nfs/dbraw/zinc/20/94/82/169209482.db2.gz ZOAIMXSGQDGHMI-UHFFFAOYSA-N -1 3 208.265 0.120 40 0 BCABHM CCCO[C@@H](C)n1cc(F)c(=O)[n-]c1=O ZINC000002491967 169310514 /nfs/dbraw/zinc/31/05/14/169310514.db2.gz JIXJYMHMTOXPDZ-LURJTMIESA-N -1 3 216.212 0.621 40 0 BCABHM CCCNc1ncc(CN[C@H](C)C(=O)[O-])cn1 ZINC000062717738 169296552 /nfs/dbraw/zinc/29/65/52/169296552.db2.gz ICACGTLIEBOISL-MRVPVSSYSA-N -1 3 238.291 0.861 40 0 BCABHM Cn1cnnc1[N-]C(=O)[C@H]1CCCCO1 ZINC000157088749 383969479 /nfs/dbraw/zinc/96/94/79/383969479.db2.gz NHGJSHSLIPEYAX-SSDOTTSWSA-N -1 3 210.237 0.323 40 0 BCABHM Cn1c(=O)[n-]c(=O)c2c(Cl)ccnc21 ZINC000090397823 384045528 /nfs/dbraw/zinc/04/55/28/384045528.db2.gz MQRCVGWDSILTMM-UHFFFAOYSA-N -1 3 211.608 0.275 40 0 BCABHM CCC1(CC)C(=O)[N-]C(=O)NC1=S ZINC000005509033 384119017 /nfs/dbraw/zinc/11/90/17/384119017.db2.gz KUMCLYGZVRXJMG-UHFFFAOYSA-N -1 3 200.263 0.960 40 0 BCABHM CC(C)(C)OC(=O)[C@@H]1C[C@@]1(N)C(=O)[O-] ZINC000071624394 384173971 /nfs/dbraw/zinc/17/39/71/384173971.db2.gz GGQOMRPVQMGZMZ-CDUCUWFYSA-N -1 3 201.222 0.130 40 0 BCABHM O=C(CN1CC[C@@H](C(=O)[O-])C1)NC1CCCC1 ZINC000062134441 384969227 /nfs/dbraw/zinc/96/92/27/384969227.db2.gz QLAMPXNQAJJSLU-SECBINFHSA-N -1 3 240.303 0.452 40 0 BCABHM N[C@H]1CCCN(c2nc3c(c(=O)[n-]2)CCCC3)C1 ZINC000096516740 385262131 /nfs/dbraw/zinc/26/21/31/385262131.db2.gz IMZDGSSWZPDKKX-VIFPVBQESA-N -1 3 248.330 0.576 40 0 BCABHM CC(C)c1nc([C@@H]2CC(=O)N(C)C2)cc(=O)[n-]1 ZINC000096528966 385277276 /nfs/dbraw/zinc/27/72/76/385277276.db2.gz FQBGDXAMRXIBLW-MRVPVSSYSA-N -1 3 235.287 0.839 40 0 BCABHM COC(=O)[C@]1(C)C[C@H](C)[C@@]2(C1)NC(=O)[N-]C2=O ZINC000217894458 388383016 /nfs/dbraw/zinc/38/30/16/388383016.db2.gz IZCIFAGJCFJVBM-MQOMDTIOSA-N -1 3 240.259 0.174 40 0 BCABHM O=C([O-])CNCc1ccc(Cl)nc1 ZINC000043220215 388610742 /nfs/dbraw/zinc/61/07/42/388610742.db2.gz GTPVVQDKPDNFHD-UHFFFAOYSA-N -1 3 200.625 0.909 40 0 BCABHM CCN1C[C@H](c2cc(=O)[n-]cn2)CC1=O ZINC000096528974 170040906 /nfs/dbraw/zinc/04/09/06/170040906.db2.gz QWINOCWMJSXOJX-SSDOTTSWSA-N -1 3 207.233 0.106 40 0 BCABHM CCOC(=O)c1ccc2c(c1)[N-]C(=O)C2=O ZINC000066338862 170297637 /nfs/dbraw/zinc/29/76/37/170297637.db2.gz QAXBICCSIPFOSD-UHFFFAOYSA-N -1 3 219.196 0.998 40 0 BCABHM CCOC(=S)[N-][C@@]1(C)CCS(=O)(=O)C1 ZINC000040166629 170311681 /nfs/dbraw/zinc/31/16/81/170311681.db2.gz PXILNLCSIDBEOF-QMMMGPOBSA-N -1 3 237.346 0.475 40 0 BCABHM CC[C@H](C(=O)[O-])N1C[C@@H](C)O[C@H](C)C1 ZINC000035055764 171238014 /nfs/dbraw/zinc/23/80/14/171238014.db2.gz YKTANAXSNKVWKV-IWSPIJDZSA-N -1 3 201.266 0.959 40 0 BCABHM CC[C@H](C)[C@@H](N)C(=O)N[C@@H](C(=O)[O-])C(C)C ZINC000050027832 171371269 /nfs/dbraw/zinc/37/12/69/171371269.db2.gz BCXBIONYYJCSDF-DJLDLDEBSA-N -1 3 230.308 0.585 40 0 endogenous,in-vitro BCABHM COc1cc2c(cc1O)CN[C@@H](C(=O)[O-])C2 ZINC000021984271 175023840 /nfs/dbraw/zinc/02/38/40/175023840.db2.gz WBDSVFTUSBMMLD-MRVPVSSYSA-N -1 3 223.228 0.500 40 0 BCABHM COc1ccc2c(c1)[C@H](C(=O)[O-])CNC2 ZINC000045328660 175215613 /nfs/dbraw/zinc/21/56/13/175215613.db2.gz DEQQHVDJIINRBK-SNVBAGLBSA-N -1 3 207.229 0.967 40 0 BCABHM C[C@@H]1CCc2c(nc(N(C)C)[n-]c2=O)N1 ZINC000096517522 176239394 /nfs/dbraw/zinc/23/93/94/176239394.db2.gz QXFNBJLTFNTSLO-ZCFIWIBFSA-N -1 3 208.265 0.583 40 0 BCABHM C[C@@H]1CN(CCCC(=O)[O-])C[C@@H](C)O1 ZINC000011954537 176287810 /nfs/dbraw/zinc/28/78/10/176287810.db2.gz ASUQVUMFVLSUIA-RKDXNWHRSA-N -1 3 201.266 0.960 40 0 BCABHM C[C@H]1CN(C(C)(C)C(=O)[O-])C[C@H](C)O1 ZINC000011798343 177232481 /nfs/dbraw/zinc/23/24/81/177232481.db2.gz QQDCIABLVSOOFW-YUMQZZPRSA-N -1 3 201.266 0.959 40 0 BCABHM Cc1nc2ncc(Br)nc2c(=O)[n-]1 ZINC000225733401 527203043 /nfs/dbraw/zinc/20/30/43/527203043.db2.gz ZSYWVTJMMNCKFL-UHFFFAOYSA-N -1 3 241.048 0.784 40 0 BCABHM CC[C@@H](C)[C@@H](NC(=O)[C@H](N)CC(C)C)C(=O)[O-] ZINC000005618627 574412531 /nfs/dbraw/zinc/41/25/31/574412531.db2.gz AZLASBBHHSLQDB-OPRDCNLKSA-N -1 3 244.335 0.975 40 0 endogenous,in-man BCABHM NC(=O)c1c(=O)[n-]c(=O)[nH]c1C(F)(F)F ZINC000072207006 259314905 /nfs/dbraw/zinc/31/49/05/259314905.db2.gz WCXRVHOGIGDWNO-UHFFFAOYSA-N -1 3 223.110 0.006 40 0 BCABHM O=c1[n-]c(=O)c(CCOCc2ccccc2)c[nH]1 ZINC000001703198 342710130 /nfs/dbraw/zinc/71/01/30/342710130.db2.gz NUWUYBDIPGYZQX-UHFFFAOYSA-N -1 3 246.266 0.823 40 0 BCABHM O=c1[n-]c(=O)c([C@@H](O)c2ccc(F)cc2)c[nH]1 ZINC000002036633 342714899 /nfs/dbraw/zinc/71/48/99/342714899.db2.gz VMKZEEWLHMWZPZ-VIFPVBQESA-N -1 3 236.202 0.284 40 0 BCABHM CSCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)[O-] ZINC000004556855 342749125 /nfs/dbraw/zinc/74/91/25/342749125.db2.gz DZMGFGQBRYWJOR-YUMQZZPRSA-N -1 3 246.332 0.142 40 0 endogenous,in-man BCABHM Cc1cc(-n2cnc3c2nc[n-]c3=O)ccc1N ZINC000013597335 342868248 /nfs/dbraw/zinc/86/82/48/342868248.db2.gz KPZOWNFFHVSOOM-UHFFFAOYSA-N -1 3 241.254 0.999 40 0 BCABHM O=C(c1ccccc1)N1Cc2nc[n-]c(=O)c2C1 ZINC000017428931 342924893 /nfs/dbraw/zinc/92/48/93/342924893.db2.gz KEHBUYXVILPJAE-UHFFFAOYSA-N -1 3 241.250 0.926 40 0 BCABHM Cc1ccc(C(=O)C[C@@H](N)C(=O)[O-])cc1 ZINC000001690263 187245646 /nfs/dbraw/zinc/24/56/46/187245646.db2.gz SBSXRDFVWZODJZ-SECBINFHSA-N -1 3 207.229 0.980 40 0 BCABHM Cc1ccc(C([O-])=C2NCCNC2=O)cc1 ZINC000021122917 136277639 /nfs/dbraw/zinc/27/76/39/136277639.db2.gz CSHZDXHXDUVMOB-SNVBAGLBSA-N -1 3 218.256 0.266 40 0 BCABHM C/C=C/c1oc2c(c(=O)c1[O-])C(=O)N[C@@H]2O ZINC000095909040 343756592 /nfs/dbraw/zinc/75/65/92/343756592.db2.gz OALBJWDVDNROSF-VMZHVLLKSA-N -1 3 223.184 0.113 40 0 biogenic,in-vitro BCABHM O=c1cc(NCc2cccnc2)[nH]c(=O)[n-]1 ZINC000309575179 343790873 /nfs/dbraw/zinc/79/08/73/343790873.db2.gz OOYGAYABDHNYJP-UHFFFAOYSA-N -1 3 218.216 0.895 40 0 BCABHM CO[C@H]1CN(CCC(=O)[O-])C[C@H]1n1ccnc1 ZINC000409428229 343803198 /nfs/dbraw/zinc/80/31/98/343803198.db2.gz GCSWWAHJWFFLNJ-ZJUUUORDSA-N -1 3 239.275 0.230 40 0 BCABHM CC[C@@H](C(=O)[O-])N1CCN(C(=O)C2CC2)CC1 ZINC000409426244 343821921 /nfs/dbraw/zinc/82/19/21/343821921.db2.gz DVHWZZGAEJJMCM-JTQLQIEISA-N -1 3 240.303 0.404 40 0 BCABHM Cc1cc(-c2cc(=O)[n-]c(=O)[nH]2)nn1C ZINC000409428464 343803716 /nfs/dbraw/zinc/80/37/16/343803716.db2.gz FUVKZNIOZNRHQI-UHFFFAOYSA-N -1 3 206.205 0.597 40 0 BCABHM CCO[C@@H]1CN([C@H](CC)C(=O)[O-])C[C@H]1OC ZINC000409435503 343833702 /nfs/dbraw/zinc/83/37/02/343833702.db2.gz VATQLDUJSLECHL-OPRDCNLKSA-N -1 3 231.292 0.585 40 0 BCABHM CCOc1cc([C@H](N)C(=O)[O-])ccc1O ZINC000019510866 344067768 /nfs/dbraw/zinc/06/77/68/344067768.db2.gz NIIHAAOVHBSZJW-VIFPVBQESA-N -1 3 211.217 0.875 40 0 BCABHM CC(C)Cn1nnc2[nH]c(=O)[n-]c(=O)c21 ZINC000256053481 344145535 /nfs/dbraw/zinc/14/55/35/344145535.db2.gz RPKONTVWLVITLL-UHFFFAOYSA-N -1 3 209.209 0.289 40 0 BCABHM C[C@H](C(=O)[O-])N1CCN(C2CCOCC2)CC1 ZINC000069308626 345783657 /nfs/dbraw/zinc/78/36/57/345783657.db2.gz BXSKYWNTDDHCBB-SNVBAGLBSA-N -1 3 242.319 0.256 40 0 BCABHM N[C@H](Cc1ccccc1F)c1nn[n-]n1 ZINC000006513887 346651433 /nfs/dbraw/zinc/65/14/33/346651433.db2.gz JMRLHTGKWAZKMM-MRVPVSSYSA-N -1 3 207.212 0.581 40 0 BCABHM N[C@H](Cc1ccccc1F)c1nnn[n-]1 ZINC000006513887 346651434 /nfs/dbraw/zinc/65/14/34/346651434.db2.gz JMRLHTGKWAZKMM-MRVPVSSYSA-N -1 3 207.212 0.581 40 0 BCABHM COC(=O)CC(=O)Nc1ccccc1[O-] ZINC000016189726 347165994 /nfs/dbraw/zinc/16/59/94/347165994.db2.gz FRGWGXUYANSOTO-UHFFFAOYSA-N -1 3 209.201 0.894 40 0 BCABHM Cc1ncc(CO)c([C@H]2NCCS2)c1[O-] ZINC000013220917 180160165 /nfs/dbraw/zinc/16/01/65/180160165.db2.gz DNHHPYTVGCLOOJ-JTQLQIEISA-N -1 3 226.301 0.923 40 0 BCABHM COC(=S)[N-][C@@]1(C)CCS(=O)(=O)C1 ZINC000040166620 350357908 /nfs/dbraw/zinc/35/79/08/350357908.db2.gz YETOSCUTDJIBHY-ZETCQYMHSA-N -1 3 223.319 0.085 40 0 BCABHM N[C@H](C(=O)[O-])[C@@H](O)CCc1ccccc1 ZINC000034628289 350472261 /nfs/dbraw/zinc/47/22/61/350472261.db2.gz YZSJSPHAYXNTPR-UWVGGRQHSA-N -1 3 209.245 0.392 40 0 BCABHM CCCCOC(=S)[N-][C@@H]1C=CS(=O)(=O)C1 ZINC000040166655 168886495 /nfs/dbraw/zinc/88/64/95/168886495.db2.gz LVXBRPMHGWDHOE-MRVPVSSYSA-N -1 3 249.357 0.988 40 0 BCABHM CCCC[C@]1(C(OC)OC)NC(=O)[N-]C1=O ZINC000001602423 169015005 /nfs/dbraw/zinc/01/50/05/169015005.db2.gz VPPOOBUUWAMRHY-JTQLQIEISA-N -1 3 230.264 0.374 40 0 BCABHM CC(C)(C)OC(=O)[C@@H]1C[C@]1(N)C(=O)[O-] ZINC000071624391 384173131 /nfs/dbraw/zinc/17/31/31/384173131.db2.gz GGQOMRPVQMGZMZ-SSDLBLMSSA-N -1 3 201.222 0.130 40 0 BCABHM Cc1cc(=O)[n-]c([C@H]2CCCCN2CCO)n1 ZINC000072356879 384210777 /nfs/dbraw/zinc/21/07/77/384210777.db2.gz CDWUMLNFJWYWRT-SNVBAGLBSA-N -1 3 237.303 0.598 40 0 BCABHM CC(=O)N1CCC[C@H]1c1cc(=O)[n-]c(C)n1 ZINC000072357020 384211333 /nfs/dbraw/zinc/21/13/33/384211333.db2.gz SZZGJAFVOUIPFF-JTQLQIEISA-N -1 3 221.260 0.762 40 0 BCABHM O=C([O-])[C@H]1C[C@@H]2Cc3nc[nH]c3CN2C1 ZINC000095828926 384400656 /nfs/dbraw/zinc/40/06/56/384400656.db2.gz DFVRVIYMMAJOBV-NKWVEPMBSA-N -1 3 207.233 0.241 40 0 BCABHM C[C@H](O)CNCc1cccc(OCC(=O)[O-])c1 ZINC000062717093 385711811 /nfs/dbraw/zinc/71/18/11/385711811.db2.gz VRMJKPHXFXYLSL-VIFPVBQESA-N -1 3 239.271 0.620 40 0 BCABHM C[C@@H](NCc1cnc(N(C)C)nc1)C(=O)[O-] ZINC000218749743 388392426 /nfs/dbraw/zinc/39/24/26/388392426.db2.gz DRJGFWWTYVQNTE-SSDOTTSWSA-N -1 3 224.264 0.105 40 0 BCABHM COCCNCc1ccccc1OCC(=O)[O-] ZINC000062716844 388654869 /nfs/dbraw/zinc/65/48/69/388654869.db2.gz PLRMOTFFSJROJX-UHFFFAOYSA-N -1 3 239.271 0.886 40 0 BCABHM Cc1nc(N2CCSCC2)[n-]c(=O)c1C ZINC000057330888 132365623 /nfs/dbraw/zinc/36/56/23/132365623.db2.gz YUGUKJOBFHZJJL-UHFFFAOYSA-N -1 3 225.317 0.940 40 0 BCABHM C[C@@H](C(=O)[O-])N1CC[C@](O)(C(F)(F)F)C1 ZINC000261529855 135157057 /nfs/dbraw/zinc/15/70/57/135157057.db2.gz BORNECAXXPEBIO-CAHLUQPWSA-N -1 3 227.182 0.459 40 0 BCABHM CC(C)NC(=O)CN1CCC[C@@H](C(=O)[O-])C1 ZINC000032015548 167050356 /nfs/dbraw/zinc/05/03/56/167050356.db2.gz YZINIYUGBCMGPP-SECBINFHSA-N -1 3 228.292 0.308 40 0 BCABHM CCOC(=O)c1snc2c1[nH]c(=O)[n-]c2=O ZINC000091304593 170311000 /nfs/dbraw/zinc/31/10/00/170311000.db2.gz ZGYBOXFRGNDLST-UHFFFAOYSA-N -1 3 241.228 0.262 40 0 BCABHM CC[C@@H](N)C(=O)N[C@@H](C(=O)[O-])[C@@H](C)CC ZINC000004762475 171373211 /nfs/dbraw/zinc/37/32/11/171373211.db2.gz ATPZPVLWNRXAJS-XLPZGREQSA-N -1 3 216.281 0.339 40 0 BCABHM CC[C@H](C)[C@H](NC(=O)[C@@H](N)CC(C)C)C(=O)[O-] ZINC000002390960 171398450 /nfs/dbraw/zinc/39/84/50/171398450.db2.gz AZLASBBHHSLQDB-GUBZILKMSA-N -1 3 244.335 0.975 40 0 endogenous,in-vitro BCABHM CC[C@H](C)[C@H](NC(=O)[C@@H](N)C(C)C)C(=O)[O-] ZINC000002390958 171398467 /nfs/dbraw/zinc/39/84/67/171398467.db2.gz PNVLWFYAPWAQMU-CIUDSAMLSA-N -1 3 230.308 0.585 40 0 endogenous,in-vitro BCABHM CC[C@@H](C)[C@H](N)C(=O)N[C@H](C(=O)[O-])[C@@H](C)CC ZINC000005909388 171398573 /nfs/dbraw/zinc/39/85/73/171398573.db2.gz BCVIOZZGJNOEQS-KATARQTJSA-N -1 3 244.335 0.975 40 0 endogenous,in-man BCABHM CCn1c2nc(Cl)[n-]c2c(=O)n(CC)c1=O ZINC000102007975 172131564 /nfs/dbraw/zinc/13/15/64/172131564.db2.gz UIYHTKYAFFKMCX-UHFFFAOYSA-N -1 3 242.666 0.580 40 0 BCABHM CCn1c2[n-]c(Cl)nc2c(=O)n(CC)c1=O ZINC000102007975 172131566 /nfs/dbraw/zinc/13/15/66/172131566.db2.gz UIYHTKYAFFKMCX-UHFFFAOYSA-N -1 3 242.666 0.580 40 0 BCABHM CCn1c2nc(Cl)nc-2c([O-])n(CC)c1=O ZINC000102007975 172131560 /nfs/dbraw/zinc/13/15/60/172131560.db2.gz UIYHTKYAFFKMCX-UHFFFAOYSA-N -1 3 242.666 0.580 40 0 BCABHM CN1CCC[C@H](c2cncc(C(=O)[O-])n2)C1 ZINC000072343721 173047785 /nfs/dbraw/zinc/04/77/85/173047785.db2.gz IFGKZWWXSKJRMQ-QMMMGPOBSA-N -1 3 221.260 0.984 40 0 BCABHM COCCNC(=S)Nc1ncccc1[O-] ZINC000223885425 174330237 /nfs/dbraw/zinc/33/02/37/174330237.db2.gz PFONFVQHVPBPLO-UHFFFAOYSA-N -1 3 227.289 0.720 40 0 BCABHM COc1cc2c(c([O-])c1CO)C(=O)CC[C@H]2O ZINC000013480530 175019265 /nfs/dbraw/zinc/01/92/65/175019265.db2.gz NXSUIALRPVXVTA-MRVPVSSYSA-N -1 3 238.239 0.903 40 0 biogenic,in-vitro BCABHM COc1cccc([C@@H](N)[C@@H](O)C(=O)[O-])c1OC ZINC000008700655 175288946 /nfs/dbraw/zinc/28/89/46/175288946.db2.gz WIZUAKGGDWVKLC-RKDXNWHRSA-N -1 3 241.243 0.149 40 0 BCABHM C[C@H]1CCc2c(nc(N(C)C)[n-]c2=O)N1 ZINC000096517523 177209468 /nfs/dbraw/zinc/20/94/68/177209468.db2.gz QXFNBJLTFNTSLO-LURJTMIESA-N -1 3 208.265 0.583 40 0 BCABHM C[C@@H]1CN(CCCC(=O)[O-])C[C@H](C)O1 ZINC000011954547 177248192 /nfs/dbraw/zinc/24/81/92/177248192.db2.gz ASUQVUMFVLSUIA-DTORHVGOSA-N -1 3 201.266 0.960 40 0 BCABHM CCCCC[C@@]1(C(OC)OC)NC(=O)[N-]C1=O ZINC000004429728 520296440 /nfs/dbraw/zinc/29/64/40/520296440.db2.gz JFNRCIAMDIFICR-LLVKDONJSA-N -1 3 244.291 0.764 40 0 BCABHM CC[C@H](C)[C@@H](NC(=O)[C@H](N)CC(C)C)C(=O)[O-] ZINC000005618628 574412536 /nfs/dbraw/zinc/41/25/36/574412536.db2.gz AZLASBBHHSLQDB-IVZWLZJFSA-N -1 3 244.335 0.975 40 0 endogenous,in-man BCABHM N[C@H](CC(=O)c1ccccc1NC=O)C(=O)[O-] ZINC000000901363 342694529 /nfs/dbraw/zinc/69/45/29/342694529.db2.gz BYHJHXPTQMMKCA-MRVPVSSYSA-N -1 3 236.227 0.240 40 0 endogenous,in-man BCABHM N[C@H](Cc1ccc(O)cc1)c1nnn[n-]1 ZINC000006512409 342701078 /nfs/dbraw/zinc/70/10/78/342701078.db2.gz SFFNWCLVUDDUMU-MRVPVSSYSA-N -1 3 205.221 0.148 40 0 BCABHM CCCCC[C@@]1(CO)NC(=O)[N-]C1=O ZINC000001600196 342705417 /nfs/dbraw/zinc/70/54/17/342705417.db2.gz PDEUFFMNZQSOHL-VIFPVBQESA-N -1 3 200.238 0.137 40 0 BCABHM O=c1[n-]c(=O)c([C@H](O)c2ccc(F)cc2)c[nH]1 ZINC000001707845 342710412 /nfs/dbraw/zinc/71/04/12/342710412.db2.gz VMKZEEWLHMWZPZ-SECBINFHSA-N -1 3 236.202 0.284 40 0 BCABHM CC[C@@H](C)[C@@H](N)C(=O)N[C@H](C(=O)[O-])C(C)C ZINC000005662849 342767860 /nfs/dbraw/zinc/76/78/60/342767860.db2.gz BCXBIONYYJCSDF-HLTSFMKQSA-N -1 3 230.308 0.585 40 0 endogenous,in-man BCABHM O=c1[n-]cnc2c1ncn2Cc1ccco1 ZINC000017004445 342919104 /nfs/dbraw/zinc/91/91/04/342919104.db2.gz CCVBIFWRALXBHG-UHFFFAOYSA-N -1 3 216.200 0.761 40 0 BCABHM CC[NH+](CC)Cc1c([O-])nc(C)[n-]c1=O ZINC000019142684 342942566 /nfs/dbraw/zinc/94/25/66/342942566.db2.gz ZWTYUDWKQNUGOL-UHFFFAOYSA-N -1 3 211.265 0.626 40 0 BCABHM CN(CC(=O)[O-])C[C@H]1COc2ccccc2O1 ZINC000035084285 343302008 /nfs/dbraw/zinc/30/20/08/343302008.db2.gz OSPZQBVCYREZGZ-VIFPVBQESA-N -1 3 237.255 0.843 40 0 BCABHM CO[C@@H]1CN[C@@H](c2nc3nccnc3c(=O)[n-]2)C1 ZINC000253536058 349852850 /nfs/dbraw/zinc/85/28/50/349852850.db2.gz FZPFWDQDIAOQCB-NKWVEPMBSA-N -1 3 247.258 0.175 40 0 BCABHM CO[C@@H]1CN[C@H](c2nc3nccnc3c(=O)[n-]2)C1 ZINC000253536057 349852970 /nfs/dbraw/zinc/85/29/70/349852970.db2.gz FZPFWDQDIAOQCB-BQBZGAKWSA-N -1 3 247.258 0.175 40 0 BCABHM O=C([O-])[C@H]1CCCN(CC(=O)N2CCCC2)C1 ZINC000033468984 343780415 /nfs/dbraw/zinc/78/04/15/343780415.db2.gz UWHGKAQZULRZMF-JTQLQIEISA-N -1 3 240.303 0.405 40 0 BCABHM O=C([O-])c1c2c(nn1CC1CC1)CCNC2 ZINC000409437863 343848978 /nfs/dbraw/zinc/84/89/78/343848978.db2.gz JKQYEKYZIPPSTP-UHFFFAOYSA-N -1 3 221.260 0.637 40 0 BCABHM CCOc1cc([C@@H](N)C(=O)[O-])ccc1O ZINC000019510864 344067721 /nfs/dbraw/zinc/06/77/21/344067721.db2.gz NIIHAAOVHBSZJW-SECBINFHSA-N -1 3 211.217 0.875 40 0 BCABHM Nc1cc(C(=O)[O-])ccc1N1CCNCC1 ZINC000008418021 344189703 /nfs/dbraw/zinc/18/97/03/344189703.db2.gz MGRJZPOBFBXSJI-UHFFFAOYSA-N -1 3 221.260 0.377 40 0 BCABHM Cn1nc([C@@H]2CCCCN2)cc1C(=O)[O-] ZINC000258439602 345783649 /nfs/dbraw/zinc/78/36/49/345783649.db2.gz GIVKKWBTKPGVRJ-ZETCQYMHSA-N -1 3 209.249 0.933 40 0 BCABHM O=C(c1ccccc1)c1c[nH]c(=O)nc1[O-] ZINC000001707839 346470255 /nfs/dbraw/zinc/47/02/55/346470255.db2.gz KAXATBJARNMHAN-UHFFFAOYSA-N -1 3 216.196 0.294 40 0 BCABHM O=C(c1ccccc1)c1c[nH]c(=O)[n-]c1=O ZINC000001707839 346470257 /nfs/dbraw/zinc/47/02/57/346470257.db2.gz KAXATBJARNMHAN-UHFFFAOYSA-N -1 3 216.196 0.294 40 0 BCABHM COc1ccc(C[C@@H]2NC(=O)[N-]C2=O)cc1 ZINC000001865303 346477647 /nfs/dbraw/zinc/47/76/47/346477647.db2.gz GSZKVZIUICNVHR-VIFPVBQESA-N -1 3 220.228 0.446 40 0 BCABHM CSc1nc(C)c(CN(C)C)c(=O)[n-]1 ZINC000039937905 350345355 /nfs/dbraw/zinc/34/53/55/350345355.db2.gz XHMPWDUNMRJVJL-UHFFFAOYSA-N -1 3 213.306 0.862 40 0 BCABHM CC(C)(C)OC(=S)[N-][C@@H]1C=CS(=O)(=O)C1 ZINC000040166701 350358042 /nfs/dbraw/zinc/35/80/42/350358042.db2.gz TXOLVHPQEYNODA-SSDOTTSWSA-N -1 3 249.357 0.987 40 0 BCABHM N[C@H](C(=O)[O-])[C@H](O)CCc1ccccc1 ZINC000034628290 350471859 /nfs/dbraw/zinc/47/18/59/350471859.db2.gz YZSJSPHAYXNTPR-ZJUUUORDSA-N -1 3 209.245 0.392 40 0 BCABHM N[C@@H](CC(=O)c1ccccc1NC=O)C(=O)[O-] ZINC000000901361 350889232 /nfs/dbraw/zinc/88/92/32/350889232.db2.gz BYHJHXPTQMMKCA-QMMMGPOBSA-N -1 3 236.227 0.240 40 0 endogenous,in-man BCABHM CN1CCNC[C@H]1c1cccc(C(=O)[O-])c1 ZINC000072366085 188307008 /nfs/dbraw/zinc/30/70/08/188307008.db2.gz ZVZZHZCYKCXURO-NSHDSACASA-N -1 3 220.272 0.961 40 0 BCABHM CC(=O)N(C(C)C)C1CCN(CC(=O)[O-])CC1 ZINC000079418316 188312299 /nfs/dbraw/zinc/31/22/99/188312299.db2.gz YRFWVWMYOHYJMF-UHFFFAOYSA-N -1 3 242.319 0.792 40 0 BCABHM COCCn1nnnc1-c1ccc([O-])cn1 ZINC000685938112 538760316 /nfs/dbraw/zinc/76/03/16/538760316.db2.gz JXKIMOWBJQWVTI-UHFFFAOYSA-N -1 3 221.220 0.087 40 0 BCABHM CC[C@H](C(=O)[O-])N1CCN(CCF)CC1 ZINC000402571536 360460383 /nfs/dbraw/zinc/46/03/83/360460383.db2.gz DOBOFBBWUBPREX-SECBINFHSA-N -1 3 218.272 0.437 40 0 BCABHM NC1(C(=O)N2CCC[C@H]2C(=O)[O-])CCCC1 ZINC000004804387 181323936 /nfs/dbraw/zinc/32/39/36/181323936.db2.gz XKSXNQDBYZUQHG-QMMMGPOBSA-N -1 3 226.276 0.334 40 0 BCABHM CC(=O)c1cn(Cc2cc(=O)c([O-])co2)nn1 ZINC000256052277 370636057 /nfs/dbraw/zinc/63/60/57/370636057.db2.gz MQSZRRDFISMAOW-UHFFFAOYSA-N -1 3 235.199 0.188 40 0 BCABHM COc1ncc(-c2cnc[n-]c2=O)c(OC)n1 ZINC000096301431 371457123 /nfs/dbraw/zinc/45/71/23/371457123.db2.gz SCLKHSBPSQMZLB-UHFFFAOYSA-N -1 3 234.215 0.244 40 0 BCABHM COc1c(O)cc2c(c1[O-])[C@@H]([C@@H](C)O)OC2=O ZINC000031164787 372020515 /nfs/dbraw/zinc/02/05/15/372020515.db2.gz BYTQIIPUIDTMNL-ALFREKQPSA-N -1 3 240.211 0.699 40 0 biogenic,in-vitro BCABHM O=C(NCCO)c1c[n-]c2ccccc2c1=O ZINC000022233875 182191764 /nfs/dbraw/zinc/19/17/64/182191764.db2.gz IBQLMUBRMGYEIC-UHFFFAOYSA-N -1 3 232.239 0.250 40 0 BCABHM O=C([O-])c1cccn(CCN2CCCC2)c1=O ZINC000038540217 182583644 /nfs/dbraw/zinc/58/36/44/182583644.db2.gz RYMIBEVEQIRGCR-UHFFFAOYSA-N -1 3 236.271 0.642 40 0 BCABHM O=c1[n-]c(C(F)(F)F)nc2c1CNCC2 ZINC000084249249 183307415 /nfs/dbraw/zinc/30/74/15/183307415.db2.gz CWPNFSVEVXUOEQ-UHFFFAOYSA-N -1 3 219.166 0.847 40 0 BCABHM O=C([O-])CCN1CCOC[C@H]2CCC[C@@H]21 ZINC000409434197 383828667 /nfs/dbraw/zinc/82/86/67/383828667.db2.gz OLVNSEQHUYSFIG-ZJUUUORDSA-N -1 3 213.277 0.962 40 0 BCABHM CCCC(=O)N1CC(c2cc(=O)[n-]c(N)n2)C1 ZINC000072361213 383910507 /nfs/dbraw/zinc/91/05/07/383910507.db2.gz VLTSENUQLAVAMX-UHFFFAOYSA-N -1 3 236.275 0.078 40 0 BCABHM O=C([O-])CNCc1ccc(Cl)nn1 ZINC000079435997 384146858 /nfs/dbraw/zinc/14/68/58/384146858.db2.gz MYRWMAFCEOFHSS-UHFFFAOYSA-N -1 3 201.613 0.304 40 0 BCABHM O=C(c1ccc2n[n-]nc2c1)N1CC[C@H](O)C1 ZINC000061706229 384398371 /nfs/dbraw/zinc/39/83/71/384398371.db2.gz OPSZZYTZKIWPEJ-QMMMGPOBSA-N -1 3 232.243 0.165 40 0 BCABHM NCc1cnc(-c2ccccc2)[n-]c1=O ZINC000082638887 384512901 /nfs/dbraw/zinc/51/29/01/384512901.db2.gz AERKRQURSFTZEF-UHFFFAOYSA-N -1 3 201.229 0.896 40 0 BCABHM Cc1c/c(=N/[O-])c2c(=O)ccoc2n1O ZINC000100128725 384620001 /nfs/dbraw/zinc/62/00/01/384620001.db2.gz YFJKNADDLCLFCQ-POHAHGRESA-N -1 3 208.173 0.430 40 0 BCABHM CCCCNc1nc(N)[n-]c(=O)c1NC=O ZINC000016991597 384774084 /nfs/dbraw/zinc/77/40/84/384774084.db2.gz UFEJNWMMBKLGPB-UHFFFAOYSA-N -1 3 225.252 0.132 40 0 BCABHM O=c1[n-]cncc1-c1ccc(CO)cc1 ZINC000096312705 384883563 /nfs/dbraw/zinc/88/35/63/384883563.db2.gz DOURNXYUQOXKLJ-UHFFFAOYSA-N -1 3 202.213 0.929 40 0 BCABHM O=S1(=O)[N-]C[C@H](O)c2ccsc21 ZINC000085221565 384928260 /nfs/dbraw/zinc/92/82/60/384928260.db2.gz XJIFVJXWTXQPAJ-YFKPBYRVSA-N -1 3 205.260 0.073 40 0 BCABHM C[C@]12CC[C@@H]3C[C@@]1([C@@H](N)C(=O)[O-])OC[C@@]32C ZINC000583929832 384977199 /nfs/dbraw/zinc/97/71/99/384977199.db2.gz RXVMISKRHTXAKP-GATYQTQLSA-N -1 3 225.288 0.994 40 0 BCABHM CC(=O)Nc1c(=O)[n-]n2c1[nH]c(C1CC1)cc2=O ZINC000095831068 385887377 /nfs/dbraw/zinc/88/73/77/385887377.db2.gz QTPIPIPUCYJMCH-UHFFFAOYSA-N -1 3 248.242 0.152 40 0 BCABHM N[C@H]1CCCN(c2nc(C3CC3)cc(=O)[n-]2)C1 ZINC000575415180 387023203 /nfs/dbraw/zinc/02/32/03/387023203.db2.gz RIMPJYANVFMTKP-VIFPVBQESA-N -1 3 234.303 0.987 40 0 BCABHM COc1cc(C(=O)[O-])cc(CN)c1OC ZINC000225722316 388842247 /nfs/dbraw/zinc/84/22/47/388842247.db2.gz AUDCSBKJOOVZDC-UHFFFAOYSA-N -1 3 211.217 0.861 40 0 BCABHM Cc1nc(N2CCC[C@H](N)C2)[n-]c(=O)c1C ZINC000074039027 132397735 /nfs/dbraw/zinc/39/77/35/132397735.db2.gz VPNTYONSMGRGIG-VIFPVBQESA-N -1 3 222.292 0.314 40 0 BCABHM C[C@H](O)CNCc1ccc(OCC(=O)[O-])cc1 ZINC000062716788 398051005 /nfs/dbraw/zinc/05/10/05/398051005.db2.gz GYEHFWGNUWXNRO-VIFPVBQESA-N -1 3 239.271 0.620 40 0 BCABHM O=C([O-])CNCc1cnc(N2CCCC2)nc1 ZINC000062717833 398058767 /nfs/dbraw/zinc/05/87/67/398058767.db2.gz ORVAQOJKYLVEKL-UHFFFAOYSA-N -1 3 236.275 0.251 40 0 BCABHM CC[C@H](C)[C@H](N)C(=O)N[C@H](C(=O)[O-])C(C)C ZINC000004899467 171395414 /nfs/dbraw/zinc/39/54/14/171395414.db2.gz BCXBIONYYJCSDF-CIUDSAMLSA-N -1 3 230.308 0.585 40 0 endogenous,in-man BCABHM CCOC(=O)c1[n-]c(=NN)sc1C ZINC000020153826 170306964 /nfs/dbraw/zinc/30/69/64/170306964.db2.gz DRZASSAXINDOSA-UHFFFAOYSA-N -1 3 201.251 0.914 40 0 BCABHM CCOC(=O)c1[n-]cnc1C(=O)NC(C)C ZINC000006493485 170307946 /nfs/dbraw/zinc/30/79/46/170307946.db2.gz IIHDHETYOVMLFT-UHFFFAOYSA-N -1 3 225.248 0.725 40 0 BCABHM CCOC(=O)c1nc[n-]c1C(=O)NC(C)C ZINC000006493485 170307948 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/nfs/dbraw/zinc/80/28/75/342802875.db2.gz FXOLAAHVRBTUCR-NXEZZACHSA-N -1 3 241.243 0.149 40 0 BCABHM O=c1[n-]c(N2CCCC2)nc2c1CCCN2 ZINC000082664040 259323585 /nfs/dbraw/zinc/32/35/85/259323585.db2.gz LCAAXYFAMOPTES-UHFFFAOYSA-N -1 3 220.276 0.728 40 0 BCABHM COc1ccc(C(=O)C[C@@H](N)C(=O)[O-])cc1 ZINC000013906315 398308363 /nfs/dbraw/zinc/30/83/63/398308363.db2.gz TZKBKUJPNKOKHZ-SECBINFHSA-N -1 3 223.228 0.680 40 0 BCABHM O=c1cc(C2CC2)nc(N2CCNCC2)[n-]1 ZINC000071009224 343586169 /nfs/dbraw/zinc/58/61/69/343586169.db2.gz KKZDFYQOMLBLMT-UHFFFAOYSA-N -1 3 220.276 0.057 40 0 BCABHM CN1CCCN(c2ccc(C(=O)[O-])cn2)CC1 ZINC000020247201 343775053 /nfs/dbraw/zinc/77/50/53/343775053.db2.gz HXLHFEYBRQSNSX-UHFFFAOYSA-N -1 3 235.287 0.922 40 0 BCABHM CCN1CCC[C@@H](n2cc(C(=O)[O-])nn2)C1 ZINC000096516274 343757492 /nfs/dbraw/zinc/75/74/92/343757492.db2.gz YBHMFHGLZWECEU-MRVPVSSYSA-N -1 3 224.264 0.633 40 0 BCABHM CN1CCC[C@@H]1Cn1cc(C(=O)[O-])nn1 ZINC000307260765 343790170 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/nfs/dbraw/zinc/14/49/30/358144930.db2.gz BZEXSDIXJGGEIW-SECBINFHSA-N -1 3 204.229 0.746 40 0 BCABHM CN1CCCN(c2cc(C(=O)[O-])ncn2)CC1 ZINC000257713245 359346311 /nfs/dbraw/zinc/34/63/11/359346311.db2.gz OHDHTPXVTIERAH-UHFFFAOYSA-N -1 3 236.275 0.317 40 0 BCABHM Nc1nc(C2CN(C(=O)C3CCC3)C2)cc(=O)[n-]1 ZINC000205678615 368356803 /nfs/dbraw/zinc/35/68/03/368356803.db2.gz BJAPKYYFYFJBTH-UHFFFAOYSA-N -1 3 248.286 0.078 40 0 BCABHM NC(=O)c1cccc(-c2cnc[n-]c2=O)c1 ZINC000096301410 371455893 /nfs/dbraw/zinc/45/58/93/371455893.db2.gz MKFUYHOBBZSNSA-UHFFFAOYSA-N -1 3 215.212 0.536 40 0 BCABHM CCN(CC)CCC[NH2+][C@@H](CC(=O)[O-])C(=O)[O-] ZINC000002697495 371635100 /nfs/dbraw/zinc/63/51/00/371635100.db2.gz KJMCNEBMJHTUME-VIFPVBQESA-N -1 3 246.307 0.236 40 0 BCABHM CC[NH+](CC)CCCN[C@@H](CC(=O)[O-])C(=O)[O-] ZINC000002697495 371635106 /nfs/dbraw/zinc/63/51/06/371635106.db2.gz KJMCNEBMJHTUME-VIFPVBQESA-N -1 3 246.307 0.236 40 0 BCABHM COc1c(O)cc2c(c1[O-])[C@@H]([C@H](C)O)OC2=O ZINC000031164794 372021117 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/nfs/dbraw/zinc/27/95/37/384279537.db2.gz NXLNRWDBNHCOQV-JTQLQIEISA-N -1 3 237.303 0.860 40 0 BCABHM N[C@H]1CCN(c2nc(C(F)(F)F)cc(=O)[n-]2)C1 ZINC000057342898 384888019 /nfs/dbraw/zinc/88/80/19/384888019.db2.gz BNYKSZCHZLSZEQ-YFKPBYRVSA-N -1 3 248.208 0.326 40 0 BCABHM CC(C)CCNC(=O)CN1CC[C@@H](C(=O)[O-])C1 ZINC000062134597 384973780 /nfs/dbraw/zinc/97/37/80/384973780.db2.gz AFRUESFNNJECAI-SNVBAGLBSA-N -1 3 242.319 0.555 40 0 BCABHM O=C([O-])[C@H]1NCCO[C@H]1c1ccccc1 ZINC000198118540 385551720 /nfs/dbraw/zinc/55/17/20/385551720.db2.gz CCVZQEQSEKNUJG-UWVGGRQHSA-N -1 3 207.229 0.801 40 0 BCABHM Cc1[n-]n(-c2ccccc2)c(=O)c1CN ZINC000211354896 385680983 /nfs/dbraw/zinc/68/09/83/385680983.db2.gz JPMCPIPWWLANFC-UHFFFAOYSA-N -1 3 203.245 0.933 40 0 BCABHM CCOC(=O)N1CCN([C@@H](CC)C(=O)[O-])CC1 ZINC000084071790 387438656 /nfs/dbraw/zinc/43/86/56/387438656.db2.gz KDRXNSNQNQSPHT-VIFPVBQESA-N -1 3 244.291 0.624 40 0 BCABHM COC(=O)[C@]1(C)C[C@@H](C)[C@@]2(C1)NC(=O)[N-]C2=O ZINC000217894304 388382508 /nfs/dbraw/zinc/38/25/08/388382508.db2.gz IZCIFAGJCFJVBM-DIMCTHFVSA-N -1 3 240.259 0.174 40 0 BCABHM CS(=O)(=O)c1ccc(C[C@H](N)C(=O)[O-])cc1 ZINC000082327230 388725450 /nfs/dbraw/zinc/72/54/50/388725450.db2.gz GZDZCAIRTNYHPW-VIFPVBQESA-N -1 3 243.284 0.045 40 0 BCABHM Nc1cccc(C(=O)[O-])c1N1CCNCC1 ZINC000006667044 132318321 /nfs/dbraw/zinc/31/83/21/132318321.db2.gz FALFNUUTHISYQR-UHFFFAOYSA-N -1 3 221.260 0.377 40 0 BCABHM O=c1[n-]c(N2CCCCC2)nc2c1CNCC2 ZINC000013483449 132321567 /nfs/dbraw/zinc/32/15/67/132321567.db2.gz RMFVVQUQVNEANV-UHFFFAOYSA-N -1 3 234.303 0.406 40 0 BCABHM C[C@H](C(=O)[O-])N1CC[C@](O)(C(F)(F)F)C1 ZINC000261529857 135156548 /nfs/dbraw/zinc/15/65/48/135156548.db2.gz BORNECAXXPEBIO-IYSWYEEDSA-N -1 3 227.182 0.459 40 0 BCABHM [NH3+]C[C@H](Cc1ccccc1)P(=O)([O-])[O-] ZINC000013099115 397839878 /nfs/dbraw/zinc/83/98/78/397839878.db2.gz CLNVFNPGMUAOBW-VIFPVBQESA-N -1 3 215.189 0.734 40 0 in-vitro BCABHM CCOC(=O)c1nnsc1-c1cnn[n-]1 ZINC000095935752 170309529 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202.173 0.537 40 0 BCABHM O=C1OCc2cc(-c3nn[n-]n3)ccc21 ZINC000004181293 384929547 /nfs/dbraw/zinc/92/95/47/384929547.db2.gz AOLUSWAOLYDMPA-UHFFFAOYSA-N -1 3 202.173 0.537 40 0 BCABHM N[C@H]1CCN(c2nc(=O)c3sccc3[n-]2)C1 ZINC000096515917 385259597 /nfs/dbraw/zinc/25/95/97/385259597.db2.gz HNHRCBGUQGUYDW-LURJTMIESA-N -1 3 236.300 0.522 40 0 BCABHM CC(C)c1nc([C@H]2CC(=O)N(C)C2)cc(=O)[n-]1 ZINC000096528968 385276855 /nfs/dbraw/zinc/27/68/55/385276855.db2.gz FQBGDXAMRXIBLW-QMMMGPOBSA-N -1 3 235.287 0.839 40 0 BCABHM CCSc1nc2c(c(=O)[n-]1)CNCC2 ZINC000096531485 385283249 /nfs/dbraw/zinc/28/32/49/385283249.db2.gz CCAMHDBPQLKUPB-UHFFFAOYSA-N -1 3 211.290 0.940 40 0 BCABHM [NH3+]C[C@H](Cc1ccc(O)cc1)P(=O)([O-])[O-] ZINC000016951455 385495914 /nfs/dbraw/zinc/49/59/14/385495914.db2.gz VEHRQPHSYMXVRM-VIFPVBQESA-N -1 3 231.188 0.440 40 0 BCABHM O=C([O-])COc1cccc(CNCCO)c1 ZINC000062717049 385711144 /nfs/dbraw/zinc/71/11/44/385711144.db2.gz MIRSJICONJXCOO-UHFFFAOYSA-N -1 3 225.244 0.232 40 0 BCABHM O=Cc1c(=O)[n-]cnc1N1CCCCC1 ZINC000224969568 386159283 /nfs/dbraw/zinc/15/92/83/386159283.db2.gz KICHOKLDUFNGGX-UHFFFAOYSA-N -1 3 207.233 0.573 40 0 BCABHM CS(=O)(=O)[N-]c1ccc(C(N)=O)c(Cl)c1 ZINC000030755412 386220327 /nfs/dbraw/zinc/22/03/27/386220327.db2.gz KNVOAINZBRIWHD-UHFFFAOYSA-N -1 3 248.691 0.810 40 0 BCABHM N[C@H](Cn1nccc1Br)C(=O)[O-] ZINC000199747168 388655083 /nfs/dbraw/zinc/65/50/83/388655083.db2.gz AHJTWJPLIPVAQQ-SCSAIBSYSA-N -1 3 234.053 0.058 40 0 BCABHM O=C([O-])COc1cccc(CNCCCO)c1 ZINC000062717092 388656242 /nfs/dbraw/zinc/65/62/42/388656242.db2.gz SVTZAVCDFMWONC-UHFFFAOYSA-N -1 3 239.271 0.622 40 0 BCABHM CC1CCN(c2nc3c(c(=O)[n-]2)CCNC3)CC1 ZINC000013495692 132321964 /nfs/dbraw/zinc/32/19/64/132321964.db2.gz VFTFYLBCSSHDFF-UHFFFAOYSA-N -1 3 248.330 0.652 40 0 BCABHM O=C([O-])CCN1CCN(c2ccncc2)CC1 ZINC000034746270 132336742 /nfs/dbraw/zinc/33/67/42/132336742.db2.gz RLVJFPZSYJOKNM-UHFFFAOYSA-N -1 3 235.287 0.678 40 0 BCABHM CN(C)CCn1cccc(C(=O)[O-])c1=O ZINC000038540212 398013415 /nfs/dbraw/zinc/01/34/15/398013415.db2.gz KZUYVETUPWBUHZ-UHFFFAOYSA-N -1 3 210.233 0.108 40 0 BCABHM COC(=O)Cc1c(C)nc(C2CC2)[n-]c1=O ZINC000096530935 398081417 /nfs/dbraw/zinc/08/14/17/398081417.db2.gz GKUMXFMRLIUAFG-UHFFFAOYSA-N -1 3 222.244 0.671 40 0 BCABHM CC(C)[N-]S(=O)(=O)c1ncnc2[nH]cnc21 ZINC000008616125 167129718 /nfs/dbraw/zinc/12/97/18/167129718.db2.gz FOXGIEWOSMEMTP-UHFFFAOYSA-N -1 3 241.276 0.040 40 0 BCABHM CC(C)Nc1ncc(CNCCC(=O)[O-])cn1 ZINC000062717659 167149512 /nfs/dbraw/zinc/14/95/12/167149512.db2.gz SFSJIRXJKHAMKW-UHFFFAOYSA-N -1 3 238.291 0.861 40 0 BCABHM CC(C)Nc1ncc(CNCC(=O)[O-])cn1 ZINC000062717658 167150263 /nfs/dbraw/zinc/15/02/63/167150263.db2.gz SVEATMCSFHOCPX-UHFFFAOYSA-N -1 3 224.264 0.471 40 0 BCABHM CCNc1cc(N(C)CC(=O)[O-])nc(C)n1 ZINC000217510074 170172968 /nfs/dbraw/zinc/17/29/68/170172968.db2.gz NYGCJMLHFIMGBY-UHFFFAOYSA-N -1 3 224.264 0.738 40 0 BCABHM CCOC(=O)c1noc2nc[n-]c(=O)c21 ZINC000020847823 170309833 /nfs/dbraw/zinc/30/98/33/170309833.db2.gz WZMLBZOJCIMDHJ-UHFFFAOYSA-N -1 3 209.161 0.088 40 0 BCABHM CC[C@H](C(=O)[O-])N1C[C@@H](C)O[C@@H](C)C1 ZINC000022122543 171237499 /nfs/dbraw/zinc/23/74/99/171237499.db2.gz YKTANAXSNKVWKV-HRDYMLBCSA-N -1 3 201.266 0.959 40 0 BCABHM CC[C@H](C)N1CCN(CC(=O)[O-])CC1 ZINC000022464935 171318840 /nfs/dbraw/zinc/31/88/40/171318840.db2.gz WYBLDIHNGVQSDL-VIFPVBQESA-N -1 3 200.282 0.487 40 0 BCABHM CC[C@H](C)[C@H](N)C(=O)N1CCC[C@@H]1C(=O)[O-] ZINC000002047152 171393812 /nfs/dbraw/zinc/39/38/12/171393812.db2.gz BBIXOODYWPFNDT-YIZRAAEISA-N -1 3 228.292 0.435 40 0 endogenous,in-man BCABHM CN1CCC[C@](C)(n2cc(C(=O)[O-])nn2)C1 ZINC000096510190 173062642 /nfs/dbraw/zinc/06/26/42/173062642.db2.gz JEDVCKTZGQWSMY-JTQLQIEISA-N -1 3 224.264 0.417 40 0 BCABHM COC(=O)c1cccc([C@@H](N)C(=O)[O-])c1 ZINC000096102524 173896680 /nfs/dbraw/zinc/89/66/80/173896680.db2.gz AXXJFLXGCCBCDT-MRVPVSSYSA-N -1 3 209.201 0.558 40 0 BCABHM COc1cccc(-c2cc(=O)[n-]c(=O)[nH]2)c1 ZINC000071520420 175233077 /nfs/dbraw/zinc/23/30/77/175233077.db2.gz BRFQMMRMJAUWKD-UHFFFAOYSA-N -1 3 218.212 0.739 40 0 BCABHM C[C@@H]1CN(C(C)(C)C(=O)[O-])C[C@H](C)O1 ZINC000011798342 177232656 /nfs/dbraw/zinc/23/26/56/177232656.db2.gz QQDCIABLVSOOFW-OCAPTIKFSA-N -1 3 201.266 0.959 40 0 BCABHM CN1C[C@H](NC(=O)OC(C)(C)C)C[C@@H]1C(=O)[O-] ZINC000206988963 487917770 /nfs/dbraw/zinc/91/77/70/487917770.db2.gz AZGABNOEFBPTEM-HTQZYQBOSA-N -1 3 244.291 0.668 40 0 BCABHM CC[C@H](C)[C@H](NC(=O)[C@H](N)CC(C)C)C(=O)[O-] ZINC000005618626 574412529 /nfs/dbraw/zinc/41/25/29/574412529.db2.gz AZLASBBHHSLQDB-AEJSXWLSSA-N -1 3 244.335 0.975 40 0 endogenous,in-man BCABHM Cc1cc(=O)[n-]c([C@H]2CCCN(CCO)C2)n1 ZINC000072356875 178202687 /nfs/dbraw/zinc/20/26/87/178202687.db2.gz XCRJZTWRLDPHRJ-JTQLQIEISA-N -1 3 237.303 0.662 40 0 BCABHM CC[C@@H](C)[C@@H](N)C(=O)N1CCC[C@@H]1C(=O)[O-] ZINC000005663066 342767895 /nfs/dbraw/zinc/76/78/95/342767895.db2.gz BBIXOODYWPFNDT-IWSPIJDZSA-N -1 3 228.292 0.435 40 0 endogenous,in-man BCABHM CCCCC[C@]1(CO)NC(=O)[N-]C1=O ZINC000005743072 342769476 /nfs/dbraw/zinc/76/94/76/342769476.db2.gz PDEUFFMNZQSOHL-SECBINFHSA-N -1 3 200.238 0.137 40 0 BCABHM COC(=O)c1[nH]c(=S)[n-]c(=O)c1C ZINC000016952833 342917868 /nfs/dbraw/zinc/91/78/68/342917868.db2.gz RIDXPQVMJPOBFT-UHFFFAOYSA-N -1 3 200.219 0.940 40 0 BCABHM Cc1nc(C)c(CC(=O)NC2CC2)c(=O)[n-]1 ZINC000019937370 342963550 /nfs/dbraw/zinc/96/35/50/342963550.db2.gz ADCLQWWRWKRMDW-UHFFFAOYSA-N -1 3 221.260 0.208 40 0 BCABHM CC[C@@H](C)[C@@H](NC(=O)[C@@H](N)C(C)C)C(=O)[O-] ZINC000040472548 343405091 /nfs/dbraw/zinc/40/50/91/343405091.db2.gz PNVLWFYAPWAQMU-HRDYMLBCSA-N -1 3 230.308 0.585 40 0 endogenous,in-vitro BCABHM CN(Cc1ccccc1)c1cc(=O)[n-]c(=O)[nH]1 ZINC000001750496 343767822 /nfs/dbraw/zinc/76/78/22/343767822.db2.gz XCKQVJAZUJJRMS-UHFFFAOYSA-N -1 3 231.255 0.700 40 0 BCABHM C[C@H](C(=O)[O-])N1CC[C@](CO)(C(F)(F)F)C1 ZINC000409427804 343802325 /nfs/dbraw/zinc/80/23/25/343802325.db2.gz FMDGGUYUXWYXJM-SVRRBLITSA-N -1 3 241.209 0.706 40 0 BCABHM N[C@@H](CC(=O)c1ccc(F)cc1)C(=O)[O-] ZINC000039209634 343783413 /nfs/dbraw/zinc/78/34/13/343783413.db2.gz GHPKPOJXIHTUBN-QMMMGPOBSA-N -1 3 211.192 0.810 40 0 BCABHM CC[C@H](C(=O)[O-])N1CC[C@](O)(C(F)(F)F)C1 ZINC000191421949 343791396 /nfs/dbraw/zinc/79/13/96/343791396.db2.gz SMQBUUUAXNFYTL-HTRCEHHLSA-N -1 3 241.209 0.849 40 0 BCABHM CC[C@H](C(=O)[O-])N1C[C@@H](OC)[C@H](OC)C1 ZINC000300047178 343796686 /nfs/dbraw/zinc/79/66/86/343796686.db2.gz CYRIWKUPYGYOBH-IWSPIJDZSA-N -1 3 217.265 0.195 40 0 BCABHM NCc1cn(Cc2ccc(C(=O)[O-])cc2)nn1 ZINC000409422955 343814357 /nfs/dbraw/zinc/81/43/57/343814357.db2.gz JXZCKQMGUUBSHU-UHFFFAOYSA-N -1 3 232.243 0.483 40 0 BCABHM CC(=O)N1CCC(c2cc(=O)[n-]cn2)CC1 ZINC000409432004 343824592 /nfs/dbraw/zinc/82/45/92/343824592.db2.gz SNTYMPKMZLCSMF-UHFFFAOYSA-N -1 3 221.260 0.908 40 0 BCABHM O=C([O-])CN1C[C@H](CO)[C@@H](C(F)(F)F)C1 ZINC000409429916 343807292 /nfs/dbraw/zinc/80/72/92/343807292.db2.gz HZUXSZWCUFHHQF-RITPCOANSA-N -1 3 227.182 0.174 40 0 BCABHM CC[C@@H](C)NC(=O)CN1CC[C@H](C(=O)[O-])C1 ZINC000062134272 344483195 /nfs/dbraw/zinc/48/31/95/344483195.db2.gz ZNPADFCQPHEKJA-BDAKNGLRSA-N -1 3 228.292 0.308 40 0 BCABHM O=c1cc(-c2cccc(F)c2)[nH]c(=O)[n-]1 ZINC000084123074 345922010 /nfs/dbraw/zinc/92/20/10/345922010.db2.gz UCUQQQAWVIMHSK-UHFFFAOYSA-N -1 3 206.176 0.869 40 0 BCABHM N[C@@H](Cc1cccc(F)c1)c1nn[n-]n1 ZINC000006511674 346651429 /nfs/dbraw/zinc/65/14/29/346651429.db2.gz XDKMXRAPSLGRTJ-QMMMGPOBSA-N -1 3 207.212 0.581 40 0 BCABHM N[C@@H](Cc1cccc(F)c1)c1nnn[n-]1 ZINC000006511674 346651430 /nfs/dbraw/zinc/65/14/30/346651430.db2.gz XDKMXRAPSLGRTJ-QMMMGPOBSA-N -1 3 207.212 0.581 40 0 BCABHM CCCCS(=O)(=O)CC[C@H](N)C(=O)[O-] ZINC000005784111 346630458 /nfs/dbraw/zinc/63/04/58/346630458.db2.gz CBZDNNMUUYMNKV-ZETCQYMHSA-N -1 3 223.294 0.003 40 0 BCABHM CC[C@@H](C)OC(=S)[N-][C@H]1C=CS(=O)(=O)C1 ZINC000040166682 350358157 /nfs/dbraw/zinc/35/81/57/350358157.db2.gz FWKZGURZRIJQSH-SFYZADRCSA-N -1 3 249.357 0.987 40 0 BCABHM N[C@@H](C(=O)[O-])[C@@H](O)CCc1ccccc1 ZINC000034628291 350472239 /nfs/dbraw/zinc/47/22/39/350472239.db2.gz YZSJSPHAYXNTPR-VHSXEESVSA-N -1 3 209.245 0.392 40 0 BCABHM CC[C@H](C)NC(=O)CN1CC[C@@H](C(=O)[O-])C1 ZINC000218298397 363129520 /nfs/dbraw/zinc/12/95/20/363129520.db2.gz ZNPADFCQPHEKJA-DTWKUNHWSA-N -1 3 228.292 0.308 40 0 BCABHM NC(=O)C[C@@H](NCc1ccccc1)C(=O)[O-] ZINC000008579708 181243430 /nfs/dbraw/zinc/24/34/30/181243430.db2.gz IYPFHQCBXITDFG-SECBINFHSA-N -1 3 222.244 0.105 40 0 BCABHM CCCn1nnnc1-c1ncccc1[O-] ZINC000685938651 538886098 /nfs/dbraw/zinc/88/60/98/538886098.db2.gz YCJZSTUIGCAKAY-UHFFFAOYSA-N -1 3 205.221 0.851 40 0 BCABHM Nc1nc2c(c(=O)[n-]1)CN(Cc1ccccc1)C2 ZINC000215621626 368362207 /nfs/dbraw/zinc/36/22/07/368362207.db2.gz HROSSVNXCADKLQ-UHFFFAOYSA-N -1 3 242.282 0.868 40 0 BCABHM O=C(Cn1cc(F)c(=O)[n-]c1=O)c1ccco1 ZINC000001659925 182066420 /nfs/dbraw/zinc/06/64/20/182066420.db2.gz OSGVRHJMLZAIIX-UHFFFAOYSA-N -1 3 238.174 0.152 40 0 BCABHM O=c1cc(-c2ccc(F)cc2)[nH]c(=O)[n-]1 ZINC000071509930 182991236 /nfs/dbraw/zinc/99/12/36/182991236.db2.gz QCMJILJPLXALSM-UHFFFAOYSA-N -1 3 206.176 0.869 40 0 BCABHM O=c1[n-]cc(F)c(=O)n1[C@@H]1CCCCO1 ZINC000005605770 182976699 /nfs/dbraw/zinc/97/66/99/182976699.db2.gz LIVRXWIFPFKXFO-ZETCQYMHSA-N -1 3 214.196 0.375 40 0 BCABHM O=c1[n-]c(C(F)(F)F)nc2c1CCNC2 ZINC000084249248 183306545 /nfs/dbraw/zinc/30/65/45/183306545.db2.gz MZCVYGVNARFHFS-UHFFFAOYSA-N -1 3 219.166 0.847 40 0 BCABHM Cc1cc(=O)[n-]c([C@H]2CN(C(C)C)CCO2)n1 ZINC000093923427 384280863 /nfs/dbraw/zinc/28/08/63/384280863.db2.gz NXLNRWDBNHCOQV-SNVBAGLBSA-N -1 3 237.303 0.860 40 0 BCABHM COCc1nc2c(c(C)nn2C)c(=O)[n-]1 ZINC000075629439 384332729 /nfs/dbraw/zinc/33/27/29/384332729.db2.gz YPTPVUKPEZMVDU-UHFFFAOYSA-N -1 3 208.221 0.111 40 0 BCABHM CC(C)CCNc1nc(N)[n-]c(=O)c1NC=O ZINC000016991595 384476754 /nfs/dbraw/zinc/47/67/54/384476754.db2.gz MCHWUBIELCODEV-UHFFFAOYSA-N -1 3 239.279 0.378 40 0 BCABHM CCC1(C/C=C\Cl)C(=O)[N-]C(=O)NC1=O ZINC000017354686 384487479 /nfs/dbraw/zinc/48/74/79/384487479.db2.gz SCJBXAPLFROQPN-HYXAFXHYSA-N -1 3 230.651 0.891 40 0 BCABHM O=C(CN1CC[C@H](C(=O)[O-])C1)NC1CCCC1 ZINC000062134440 384969130 /nfs/dbraw/zinc/96/91/30/384969130.db2.gz QLAMPXNQAJJSLU-VIFPVBQESA-N -1 3 240.303 0.452 40 0 BCABHM COC(=O)c1cccc([C@H](N)C(=O)[O-])c1 ZINC000072191240 385043329 /nfs/dbraw/zinc/04/33/29/385043329.db2.gz AXXJFLXGCCBCDT-QMMMGPOBSA-N -1 3 209.201 0.558 40 0 BCABHM C[C@@H]1CNc2nc(N3CCCC3)[n-]c(=O)c2C1 ZINC000096509732 385247337 /nfs/dbraw/zinc/24/73/37/385247337.db2.gz PWZJQVVBLKGLAC-QMMMGPOBSA-N -1 3 234.303 0.974 40 0 BCABHM O=c1[n-]c(N2CCCCC2)nc2c1CNC2 ZINC000096516479 385259265 /nfs/dbraw/zinc/25/92/65/385259265.db2.gz HDQGYTUTJSNCFC-UHFFFAOYSA-N -1 3 220.276 0.363 40 0 BCABHM CCc1cc(=O)[n-]c(N2CCC[C@H](N)C2)n1 ZINC000096516700 385262334 /nfs/dbraw/zinc/26/23/34/385262334.db2.gz BZSXGHXMPRNUDA-QMMMGPOBSA-N -1 3 222.292 0.260 40 0 BCABHM O=C([O-])[C@H]1NCCO[C@@H]1c1ccccc1 ZINC000198118529 385551974 /nfs/dbraw/zinc/55/19/74/385551974.db2.gz CCVZQEQSEKNUJG-VHSXEESVSA-N -1 3 207.229 0.801 40 0 BCABHM Cc1nc(N(C)C)cc(N(C)CC(=O)[O-])n1 ZINC000217508859 385884668 /nfs/dbraw/zinc/88/46/68/385884668.db2.gz HQEQDTJEADZHQL-UHFFFAOYSA-N -1 3 224.264 0.372 40 0 BCABHM CCN(CC)Cc1c(C(=O)[O-])cnn1C ZINC000062183605 386579116 /nfs/dbraw/zinc/57/91/16/386579116.db2.gz WIFCFDDKMJTHHJ-UHFFFAOYSA-N -1 3 211.265 0.960 40 0 BCABHM C[C@](N)(C(=O)[O-])c1ccc2c(c1)OCO2 ZINC000003677083 386792073 /nfs/dbraw/zinc/79/20/73/386792073.db2.gz UKKLIAGJTVMYFF-SNVBAGLBSA-N -1 3 209.201 0.674 40 0 BCABHM COC(=O)C1([N-]S(C)(=O)=O)CCCC1 ZINC000078351804 388615583 /nfs/dbraw/zinc/61/55/83/388615583.db2.gz ZFAJADANXRIJOI-UHFFFAOYSA-N -1 3 221.278 0.021 40 0 BCABHM C[C@H](C(=O)[O-])N1CC[C@@](O)(C(F)(F)F)C1 ZINC000261529858 135157003 /nfs/dbraw/zinc/15/70/03/135157003.db2.gz BORNECAXXPEBIO-VDTYLAMSSA-N -1 3 227.182 0.459 40 0 BCABHM CC(C)COC(=S)[N-][C@@H]1C=CS(=O)(=O)C1 ZINC000040166669 167022643 /nfs/dbraw/zinc/02/26/43/167022643.db2.gz UTGCQOKKTMVGCP-MRVPVSSYSA-N -1 3 249.357 0.844 40 0 BCABHM CCNC(=O)Cc1c(C)nc(C)[n-]c1=O ZINC000019937361 170070204 /nfs/dbraw/zinc/07/02/04/170070204.db2.gz UIGVMRNBLNTPPF-UHFFFAOYSA-N -1 3 209.249 0.065 40 0 BCABHM CCOC(=O)c1cc2c([n-]1)nc(N)[nH]c2=O ZINC000034504742 170293076 /nfs/dbraw/zinc/29/30/76/170293076.db2.gz FWQJILPSHSIMHB-UHFFFAOYSA-N -1 3 222.204 0.010 40 0 BCABHM Nc1ncc(S(=O)(=O)[N-]C2CCCC2)s1 ZINC000396162286 411964591 /nfs/dbraw/zinc/96/45/91/411964591.db2.gz AHGCSGMAGLOVPU-UHFFFAOYSA-N -1 3 247.345 0.946 40 0 BCABHM CC[C@@]1(c2ccncc2)NC(=O)[N-]C1=O ZINC000002042926 171216127 /nfs/dbraw/zinc/21/61/27/171216127.db2.gz TYFCXEVMHRBWJC-JTQLQIEISA-N -1 3 205.217 0.526 40 0 BCABHM CC[C@H](C)OC(=S)[N-][C@@H]1C=CS(=O)(=O)C1 ZINC000040166685 171351596 /nfs/dbraw/zinc/35/15/96/171351596.db2.gz FWKZGURZRIJQSH-JGVFFNPUSA-N -1 3 249.357 0.987 40 0 BCABHM CC[C@H](C)[C@@H](N)C(=O)N[C@@H](CC(C)C)C(=O)[O-] ZINC000034161472 171370663 /nfs/dbraw/zinc/37/06/63/171370663.db2.gz JWBXCSQZLLIOCI-LPEHRKFASA-N -1 3 244.335 0.975 40 0 endogenous,in-man BCABHM CC[C@H](C)[C@@H](NC(=O)[C@@H](N)C(C)C)C(=O)[O-] ZINC000008577168 171373646 /nfs/dbraw/zinc/37/36/46/171373646.db2.gz PNVLWFYAPWAQMU-XHNCKOQMSA-N -1 3 230.308 0.585 40 0 endogenous,in-vitro BCABHM CC[C@H](C)[C@@H](NC(=O)[C@@H](N)[C@@H](C)CC)C(=O)[O-] ZINC000040472549 171395026 /nfs/dbraw/zinc/39/50/26/171395026.db2.gz BCVIOZZGJNOEQS-AATLWQCWSA-N -1 3 244.335 0.975 40 0 endogenous,in-vitro BCABHM CN1CCCN(c2ncc(C(=O)[O-])cn2)CC1 ZINC000040449105 173019658 /nfs/dbraw/zinc/01/96/58/173019658.db2.gz QPJUKTHTTJEREB-UHFFFAOYSA-N -1 3 236.275 0.317 40 0 BCABHM CN1CCC[C@@H](c2cncc(C(=O)[O-])n2)C1 ZINC000072343722 173022684 /nfs/dbraw/zinc/02/26/84/173022684.db2.gz IFGKZWWXSKJRMQ-MRVPVSSYSA-N -1 3 221.260 0.984 40 0 BCABHM CN1CCC[C@@](C)(n2cc(C(=O)[O-])nn2)C1 ZINC000096510191 173036528 /nfs/dbraw/zinc/03/65/28/173036528.db2.gz JEDVCKTZGQWSMY-SNVBAGLBSA-N -1 3 224.264 0.417 40 0 BCABHM CN1CC[C@@H](Cc2nccnc2C(=O)[O-])C1 ZINC000072344428 173117358 /nfs/dbraw/zinc/11/73/58/173117358.db2.gz BBVLZWKLEMLYIH-QMMMGPOBSA-N -1 3 221.260 0.669 40 0 BCABHM CN1CC[C@H](Cc2nccnc2C(=O)[O-])C1 ZINC000072344427 173146515 /nfs/dbraw/zinc/14/65/15/173146515.db2.gz BBVLZWKLEMLYIH-MRVPVSSYSA-N -1 3 221.260 0.669 40 0 BCABHM CN1CCc2nc(C3CC3)[n-]c(=O)c2C1 ZINC000139230041 173168895 /nfs/dbraw/zinc/16/88/95/173168895.db2.gz WYSNSCXEDMVTNG-UHFFFAOYSA-N -1 3 205.261 0.635 40 0 BCABHM COCCNC(=O)c1c[n-]c2ccccc2c1=O ZINC000004861534 174327373 /nfs/dbraw/zinc/32/73/73/174327373.db2.gz BPNBCIYGBZVCQY-UHFFFAOYSA-N -1 3 246.266 0.904 40 0 BCABHM COc1cc2c(c(OC)c1)[N-]C(=O)C2=O ZINC000019260370 175009030 /nfs/dbraw/zinc/00/90/30/175009030.db2.gz HXECXMBAFBNYRH-UHFFFAOYSA-N -1 3 207.185 0.839 40 0 BCABHM COc1cc2c(c([O-])c1CO)C(=O)CC[C@@H]2O ZINC000013480529 175019425 /nfs/dbraw/zinc/01/94/25/175019425.db2.gz NXSUIALRPVXVTA-QMMMGPOBSA-N -1 3 238.239 0.903 40 0 biogenic,in-vitro BCABHM COc1ccc2c(c1)C[C@H](C(=O)[O-])NC2 ZINC000039391953 175210800 /nfs/dbraw/zinc/21/08/00/175210800.db2.gz KSJZBSKINXXMNU-SNVBAGLBSA-N -1 3 207.229 0.794 40 0 BCABHM COc1ccccc1C[C@@H](C[NH3+])P(=O)([O-])[O-] ZINC000031716048 175333153 /nfs/dbraw/zinc/33/31/53/175333153.db2.gz MHEACYFJQZRDCU-VIFPVBQESA-N -1 3 245.215 0.743 40 0 BCABHM CC[C@H](C)[C@H](N)C(=O)N[C@@H](C(=O)[O-])C(C)C ZINC000001590846 487657172 /nfs/dbraw/zinc/65/71/72/487657172.db2.gz BCXBIONYYJCSDF-XHNCKOQMSA-N -1 3 230.308 0.585 40 0 endogenous,in-vitro BCABHM COC(=O)c1cc2cccnc2c(=O)[n-]1 ZINC000225737010 521920617 /nfs/dbraw/zinc/92/06/17/521920617.db2.gz DSPDZUXTNHKLRG-UHFFFAOYSA-N -1 3 204.185 0.710 40 0 BCABHM O=C1[N-]C(=O)[C@@H](c2ccc3c(c2)OCO3)N1 ZINC000001754765 342712340 /nfs/dbraw/zinc/71/23/40/342712340.db2.gz DAGWRBLKOLCVPF-MRVPVSSYSA-N -1 3 220.184 0.296 40 0 BCABHM O=C1[N-]C(=O)[C@](CCCCO)(c2ccccc2)N1 ZINC000002028227 342714643 /nfs/dbraw/zinc/71/46/43/342714643.db2.gz SEWFSYXRTBCQCL-ZDUSSCGKSA-N -1 3 248.282 0.884 40 0 BCABHM Nc1ccc2c(c1)[C@@]1(CCC2)NC(=O)[N-]C1=O ZINC000005390069 342763023 /nfs/dbraw/zinc/76/30/23/342763023.db2.gz ORTQJYBKHABVMX-GFCCVEGCSA-N -1 3 231.255 0.640 40 0 BCABHM N[C@H](C[S@@](=O)Cc1ccccc1)C(=O)[O-] ZINC000005462464 342764176 /nfs/dbraw/zinc/76/41/76/342764176.db2.gz OBQBHBOGTLPNJM-RFAUZJTJSA-N -1 3 227.285 0.347 40 0 in-vitro BCABHM Cc1nc(N)c([C@H](O)c2ccccc2)c(=O)[n-]1 ZINC000016363274 342909981 /nfs/dbraw/zinc/90/99/81/342909981.db2.gz BYCMFOJVPZXDPW-SNVBAGLBSA-N -1 3 231.255 0.742 40 0 BCABHM Nc1nc(-c2ccccc2)c(CCCO)c(=O)[n-]1 ZINC000017040312 342919647 /nfs/dbraw/zinc/91/96/47/342919647.db2.gz UIMKYSXCZCSVOX-UHFFFAOYSA-N -1 3 245.282 0.944 40 0 BCABHM CCN(CC)CCc1noc(CCC(=O)[O-])n1 ZINC000020593781 342991710 /nfs/dbraw/zinc/99/17/10/342991710.db2.gz VIILIUAJDLFFGO-UHFFFAOYSA-N -1 3 241.291 0.971 40 0 BCABHM Nc1cc(=O)[n-]c(Cc2ccccc2)n1 ZINC000020594183 342992356 /nfs/dbraw/zinc/99/23/56/342992356.db2.gz ZEMLOQIZGNSWCX-UHFFFAOYSA-N -1 3 201.229 0.943 40 0 BCABHM N[C@@]1(C(=O)[O-])CCOc2ccc(F)cc21 ZINC000036142169 343310263 /nfs/dbraw/zinc/31/02/63/343310263.db2.gz FATKFOJBJPZZED-JTQLQIEISA-N -1 3 211.192 0.847 40 0 BCABHM CC[C@H](C(=O)[O-])N1C[C@H](OC)[C@@H](OC)C1 ZINC000233895426 343794236 /nfs/dbraw/zinc/79/42/36/343794236.db2.gz CYRIWKUPYGYOBH-VGMNWLOBSA-N -1 3 217.265 0.195 40 0 BCABHM O=C([O-])CN1CCC(O)(C(F)(F)F)CC1 ZINC000307148771 343797177 /nfs/dbraw/zinc/79/71/77/343797177.db2.gz QCXYBBYNSRQYEM-UHFFFAOYSA-N -1 3 227.182 0.460 40 0 BCABHM CO[C@@H]1CN(CCC(=O)[O-])C[C@@H]1n1ccnc1 ZINC000409428226 343803214 /nfs/dbraw/zinc/80/32/14/343803214.db2.gz GCSWWAHJWFFLNJ-VHSXEESVSA-N -1 3 239.275 0.230 40 0 BCABHM N[C@H](Cn1cc(C(=O)[O-])nn1)c1ccccc1 ZINC000409424290 343817350 /nfs/dbraw/zinc/81/73/50/343817350.db2.gz GNKNBBZVZAMDNA-SECBINFHSA-N -1 3 232.243 0.676 40 0 BCABHM CO[C@H]1CN(CCC(=O)[O-])C[C@H]1n1cccn1 ZINC000409425191 343818755 /nfs/dbraw/zinc/81/87/55/343818755.db2.gz AAOPTLZTTGMMRE-ZJUUUORDSA-N -1 3 239.275 0.230 40 0 BCABHM O=C([O-])CN1CC[C@@](CO)(C(F)(F)F)C1 ZINC000409425931 343820818 /nfs/dbraw/zinc/82/08/18/343820818.db2.gz BHEPIMKNYBVVBK-SSDOTTSWSA-N -1 3 227.182 0.318 40 0 BCABHM CCO[C@@H]1CN([C@@H](CC)C(=O)[O-])C[C@@H]1OCC ZINC000409431730 343822472 /nfs/dbraw/zinc/82/24/72/343822472.db2.gz KDWVZOSTSQKEDC-GARJFASQSA-N -1 3 245.319 0.975 40 0 BCABHM COC(=O)c1cn[n-]c1-c1cnccn1 ZINC000409441932 343861913 /nfs/dbraw/zinc/86/19/13/343861913.db2.gz VGKYKNJCQYTDHX-UHFFFAOYSA-N -1 3 204.189 0.653 40 0 BCABHM COC(=O)c1c[n-]nc1-c1cnccn1 ZINC000409441932 343861916 /nfs/dbraw/zinc/86/19/16/343861916.db2.gz VGKYKNJCQYTDHX-UHFFFAOYSA-N -1 3 204.189 0.653 40 0 BCABHM CC(C)c1nnc2[nH]c(=O)[n-]c(=O)c2n1 ZINC000256053019 344145358 /nfs/dbraw/zinc/14/53/58/344145358.db2.gz PRIIOVBCHDAIIT-UHFFFAOYSA-N -1 3 207.193 0.349 40 0 BCABHM CC(C)Cn1c(=O)cc(Cl)[n-]c1=O ZINC000072206732 344510497 /nfs/dbraw/zinc/51/04/97/344510497.db2.gz MMQJDWJRVAUQON-UHFFFAOYSA-N -1 3 202.641 0.846 40 0 BCABHM COCCNCc1c([O-])c(C)ncc1CO ZINC000146977441 345993626 /nfs/dbraw/zinc/99/36/26/345993626.db2.gz IOMMFNVPIQFZBZ-UHFFFAOYSA-N -1 3 226.276 0.324 40 0 BCABHM Cc1cccc2c(=O)c(C(=O)NCCO)c[n-]c12 ZINC000035288704 179208626 /nfs/dbraw/zinc/20/86/26/179208626.db2.gz YUQRJPXULDFXRC-UHFFFAOYSA-N -1 3 246.266 0.559 40 0 BCABHM C[C@@](N)(C(=O)[O-])c1ccc2c(c1)OCO2 ZINC000003677084 352343679 /nfs/dbraw/zinc/34/36/79/352343679.db2.gz UKKLIAGJTVMYFF-JTQLQIEISA-N -1 3 209.201 0.674 40 0 BCABHM O=c1[n-]c(-c2ccncc2)nc2c1CNCC2 ZINC000034476245 356702072 /nfs/dbraw/zinc/70/20/72/356702072.db2.gz HSZVVQUKPLFTIW-UHFFFAOYSA-N -1 3 228.255 0.478 40 0 BCABHM COCCn1nnnc1-c1cncc([O-])c1 ZINC000685938310 538765625 /nfs/dbraw/zinc/76/56/25/538765625.db2.gz QMFHHMLOGMAWDB-UHFFFAOYSA-N -1 3 221.220 0.087 40 0 BCABHM NCC(=O)N[C@@H](CC(=O)[O-])c1ccccc1 ZINC000005604318 181353705 /nfs/dbraw/zinc/35/37/05/181353705.db2.gz ILEXVVKKIOLHMU-VIFPVBQESA-N -1 3 222.244 0.277 40 0 BCABHM O=C(Nc1ccccc1[O-])[C@H]1COCCN1 ZINC000083873911 182381040 /nfs/dbraw/zinc/38/10/40/182381040.db2.gz TZTZDNXLCHFHLK-SECBINFHSA-N -1 3 222.244 0.319 40 0 BCABHM O=C([O-])C1=CC(c2ccccc2[O-])=[NH+]CCN1 ZINC000038187795 384079114 /nfs/dbraw/zinc/07/91/14/384079114.db2.gz WXKSGLPCANJIQS-UHFFFAOYSA-N -1 3 232.239 0.753 40 0 BCABHM CC(C)(C)OC(=O)C(C)(C)[C@@H](N)C(=O)[O-] ZINC000040448762 384154553 /nfs/dbraw/zinc/15/45/53/384154553.db2.gz XLLQPKYVWMFJAG-LURJTMIESA-N -1 3 217.265 0.766 40 0 BCABHM CN(CC(=O)[O-])Cc1cccc2c1OCCO2 ZINC000079421491 384143958 /nfs/dbraw/zinc/14/39/58/384143958.db2.gz GZJNIXUBVPAFLJ-UHFFFAOYSA-N -1 3 237.255 0.974 40 0 BCABHM O=C([O-])[C@@H]1C[C@@H]2Cc3nc[nH]c3CN2C1 ZINC000095828928 384399653 /nfs/dbraw/zinc/39/96/53/384399653.db2.gz DFVRVIYMMAJOBV-RNFRBKRXSA-N -1 3 207.233 0.241 40 0 BCABHM O=C([O-])[C@@H]1C[C@H]2Cc3nc[nH]c3CN2C1 ZINC000095828927 384400511 /nfs/dbraw/zinc/40/05/11/384400511.db2.gz DFVRVIYMMAJOBV-RQJHMYQMSA-N -1 3 207.233 0.241 40 0 BCABHM O=C([O-])CCc1nc(CCN2CCCC2)no1 ZINC000078401006 384443282 /nfs/dbraw/zinc/44/32/82/384443282.db2.gz BXZHGFPNXLFVHY-UHFFFAOYSA-N -1 3 239.275 0.725 40 0 BCABHM O=C(C1=C(O)C(=O)OC1)c1cccc([O-])c1 ZINC000102965340 384739219 /nfs/dbraw/zinc/73/92/19/384739219.db2.gz RDKHDLPQRQQJRO-MRVPVSSYSA-N -1 3 220.180 0.317 40 0 BCABHM O=c1[n-]cncc1-c1ccccc1CO ZINC000096312756 384884564 /nfs/dbraw/zinc/88/45/64/384884564.db2.gz DWUDABQFBPSCMX-UHFFFAOYSA-N -1 3 202.213 0.929 40 0 BCABHM O=C([O-])[C@@H]1CCN(CC(=O)N2CCCC2)C1 ZINC000062134283 384968036 /nfs/dbraw/zinc/96/80/36/384968036.db2.gz MZJZCGZNEDTCDX-SECBINFHSA-N -1 3 226.276 0.015 40 0 BCABHM COC(=O)c1ccccc1[C@H](N)C(=O)[O-] ZINC000072191241 385042459 /nfs/dbraw/zinc/04/24/59/385042459.db2.gz HDGRCAVADLYLFQ-QMMMGPOBSA-N -1 3 209.201 0.558 40 0 BCABHM CN(CCO)c1nc(C(C)(C)C)cc(=O)[n-]1 ZINC000072226206 385126089 /nfs/dbraw/zinc/12/60/89/385126089.db2.gz MHKRAHQJNDDQIK-UHFFFAOYSA-N -1 3 225.292 0.496 40 0 BCABHM CN1CCC(C)(n2cc(C(=O)[O-])nn2)CC1 ZINC000096510189 385243532 /nfs/dbraw/zinc/24/35/32/385243532.db2.gz AVBZGYWPLWPLGB-UHFFFAOYSA-N -1 3 224.264 0.417 40 0 BCABHM CC1CCN(c2nc3c(c(=O)[n-]2)CNC3)CC1 ZINC000096516494 385258254 /nfs/dbraw/zinc/25/82/54/385258254.db2.gz YHFILVJRPVKDFX-UHFFFAOYSA-N -1 3 234.303 0.609 40 0 BCABHM CCSc1ncc(CNCC(=O)[O-])cn1 ZINC000062717337 385713447 /nfs/dbraw/zinc/71/34/47/385713447.db2.gz CMENGQQCFYPJOT-UHFFFAOYSA-N -1 3 227.289 0.763 40 0 BCABHM [NH3+]C[C@@H](Cc1ccccc1)P(=O)([O-])[O-] ZINC000031716053 386235682 /nfs/dbraw/zinc/23/56/82/386235682.db2.gz CLNVFNPGMUAOBW-SECBINFHSA-N -1 3 215.189 0.734 40 0 in-vitro BCABHM Cc1ccn(CCC(=O)[N-]C2=NCCS2)n1 ZINC000002780795 386403182 /nfs/dbraw/zinc/40/31/82/386403182.db2.gz HVXHKYCKNNVBMM-UHFFFAOYSA-N -1 3 238.316 0.801 40 0 BCABHM COC(=O)[C@@]1(C)C[C@@H](C)[C@@]2(C1)NC(=O)[N-]C2=O ZINC000217894223 388383136 /nfs/dbraw/zinc/38/31/36/388383136.db2.gz IZCIFAGJCFJVBM-LIEZGIJOSA-N -1 3 240.259 0.174 40 0 BCABHM CCCCNc1ncc(CNCC(=O)[O-])cn1 ZINC000218749288 388392548 /nfs/dbraw/zinc/39/25/48/388392548.db2.gz PMFGRLMBRHWBBA-UHFFFAOYSA-N -1 3 238.291 0.863 40 0 BCABHM N[C@H]1CCN(c2nc3c(c(=O)[n-]2)CCCC3)C1 ZINC000057329708 388620374 /nfs/dbraw/zinc/62/03/74/388620374.db2.gz WEXNMVBDSGSZSC-QMMMGPOBSA-N -1 3 234.303 0.186 40 0 BCABHM CSc1ncc(CN[C@H](C)C(=O)[O-])cn1 ZINC000062717273 388655346 /nfs/dbraw/zinc/65/53/46/388655346.db2.gz AJEYLRPYURUHST-ZCFIWIBFSA-N -1 3 227.289 0.761 40 0 BCABHM CC(C)NC(=O)CN1CCC[C@H](C(=O)[O-])C1 ZINC000032015549 167052907 /nfs/dbraw/zinc/05/29/07/167052907.db2.gz YZINIYUGBCMGPP-VIFPVBQESA-N -1 3 228.292 0.308 40 0 BCABHM CC(C)OC(=S)[N-][C@H]1C=CS(=O)(=O)C1 ZINC000040166648 167173698 /nfs/dbraw/zinc/17/36/98/167173698.db2.gz UBTIZIRWEBQDFD-ZETCQYMHSA-N -1 3 235.330 0.597 40 0 BCABHM CCN1CC[C@H](n2cc(C(=O)[O-])nn2)C1 ZINC000096516305 170024252 /nfs/dbraw/zinc/02/42/52/170024252.db2.gz WHZOYDZQRDZJLM-ZETCQYMHSA-N -1 3 210.237 0.243 40 0 BCABHM CCOC(=O)C1=C([O-])C(=O)N(c2ccccc2)C1 ZINC000000040941 170282341 /nfs/dbraw/zinc/28/23/41/170282341.db2.gz ZZRSCGYRNYMOIQ-JTQLQIEISA-N -1 3 247.250 0.782 40 0 BCABHM CC[C@H](C(=O)[O-])N1CC[C@@](O)(C(F)(F)F)C1 ZINC000248981143 171237959 /nfs/dbraw/zinc/23/79/59/171237959.db2.gz SMQBUUUAXNFYTL-SVRRBLITSA-N -1 3 241.209 0.849 40 0 BCABHM CN(C)C(=O)c1ccc([N-]S(C)(=O)=O)cc1 ZINC000000582113 172390316 /nfs/dbraw/zinc/39/03/16/172390316.db2.gz LXXPAYJRQPRDRK-UHFFFAOYSA-N -1 3 242.300 0.760 40 0 BCABHM COCCN(CCOC)CCC(=O)[O-] ZINC000011797684 174295957 /nfs/dbraw/zinc/29/59/57/174295957.db2.gz BICCMIWYAQHGQH-UHFFFAOYSA-N -1 3 205.254 0.056 40 0 BCABHM COc1cc([C@@H](N)C(=O)[O-])cc(OC)c1O ZINC000199810281 175013852 /nfs/dbraw/zinc/01/38/52/175013852.db2.gz UUXHEICYDHHALP-MRVPVSSYSA-N -1 3 227.216 0.494 40 0 BCABHM COc1cc2c(cc1O)CN[C@H](C(=O)[O-])C2 ZINC000021984269 175023243 /nfs/dbraw/zinc/02/32/43/175023243.db2.gz WBDSVFTUSBMMLD-QMMMGPOBSA-N -1 3 223.228 0.500 40 0 BCABHM COc1ccc([C@@H](O)[C@@H](N)C(=O)[O-])cc1OC ZINC000034089190 175181245 /nfs/dbraw/zinc/18/12/45/175181245.db2.gz ZKPVWZDNDNCTBB-NXEZZACHSA-N -1 3 241.243 0.149 40 0 BCABHM COc1cccc(-c2nnn[n-]2)c1OC ZINC000039149346 175238190 /nfs/dbraw/zinc/23/81/90/175238190.db2.gz WXYYFCPYKVWOBL-UHFFFAOYSA-N -1 3 206.205 0.884 40 0 BCABHM COc1cccc(-c2nn[n-]n2)c1OC ZINC000039149346 175238191 /nfs/dbraw/zinc/23/81/91/175238191.db2.gz WXYYFCPYKVWOBL-UHFFFAOYSA-N -1 3 206.205 0.884 40 0 BCABHM COc1ccccc1[C@H](N)[C@H](O)C(=O)[O-] ZINC000008700634 175353855 /nfs/dbraw/zinc/35/38/55/175353855.db2.gz GVANXUOIKFVRKN-IUCAKERBSA-N -1 3 211.217 0.141 40 0 BCABHM COc1ncc(CNCCC(=O)[O-])cn1 ZINC000218771906 175398902 /nfs/dbraw/zinc/39/89/02/175398902.db2.gz SLKIZNUEZUOYLV-UHFFFAOYSA-N -1 3 211.221 0.050 40 0 BCABHM COC(=O)c1cc2ncccc2c(=O)[n-]1 ZINC000225736835 521924979 /nfs/dbraw/zinc/92/49/79/521924979.db2.gz XTUNZRIPKDLPLM-UHFFFAOYSA-N -1 3 204.185 0.710 40 0 BCABHM CCC(CC)(C(=O)[O-])N1CCOCC1 ZINC000037359045 168312409 /nfs/dbraw/zinc/31/24/09/168312409.db2.gz YSPXKARMOGWANM-UHFFFAOYSA-N -1 3 201.266 0.962 40 0 BCABHM [NH3+][C@@H](Cc1ccc([O-])c2ncccc12)C(=O)[O-] ZINC000072207035 259315176 /nfs/dbraw/zinc/31/51/76/259315176.db2.gz LCHDHNGXRBTPLK-VIFPVBQESA-N -1 3 232.239 0.895 40 0 BCABHM O=c1[n-]c2c([nH]1)[nH]c(=S)[nH]c2=S ZINC000001652032 342707019 /nfs/dbraw/zinc/70/70/19/342707019.db2.gz SOQYJXVHBQVRDB-UHFFFAOYSA-N -1 3 200.248 0.597 40 0 in-vitro BCABHM N[C@H](C[S@](=O)Cc1ccccc1)C(=O)[O-] ZINC000005462459 342764067 /nfs/dbraw/zinc/76/40/67/342764067.db2.gz OBQBHBOGTLPNJM-PSLIRLAXSA-N -1 3 227.285 0.347 40 0 in-vitro BCABHM O=c1[nH]cnc2nc([C@@H](O)c3ccccc3)[n-]c21 ZINC000008618456 342801223 /nfs/dbraw/zinc/80/12/23/342801223.db2.gz IEXFYTIDIVBVEO-VIFPVBQESA-N -1 3 242.238 0.728 40 0 BCABHM O=c1[nH]cnc2[n-]c([C@@H](O)c3ccccc3)nc21 ZINC000008618456 342801224 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ZINC000072223570 259321549 /nfs/dbraw/zinc/32/15/49/259321549.db2.gz RJYLRZWMLGGBKA-UHFFFAOYSA-N -1 3 221.260 0.498 40 0 BCABHM Cn1cc([C@@H]2CCCN2CC(=O)[O-])cn1 ZINC000012398635 342851354 /nfs/dbraw/zinc/85/13/54/342851354.db2.gz GKWFMYPOAYDJOZ-VIFPVBQESA-N -1 3 209.249 0.642 40 0 BCABHM Cn1cc([C@H]2CCCN2CC(=O)[O-])cn1 ZINC000012398636 342851363 /nfs/dbraw/zinc/85/13/63/342851363.db2.gz GKWFMYPOAYDJOZ-SECBINFHSA-N -1 3 209.249 0.642 40 0 BCABHM Cn1c(=O)[n-]c(=O)c2c3c(cnc21)C(=O)CCC3 ZINC000019818725 342958657 /nfs/dbraw/zinc/95/86/57/342958657.db2.gz RRGFAJTYQUAYTA-UHFFFAOYSA-N -1 3 245.238 0.141 40 0 BCABHM CO[C@H]1CN(CCC(=O)[O-])C[C@@H]1n1ccnc1 ZINC000409428224 343803295 /nfs/dbraw/zinc/80/32/95/343803295.db2.gz GCSWWAHJWFFLNJ-UWVGGRQHSA-N -1 3 239.275 0.230 40 0 BCABHM CCN(CC)C(=O)CN1CCC(C(=O)[O-])CC1 ZINC000032100207 343779381 /nfs/dbraw/zinc/77/93/81/343779381.db2.gz LQXXMQSGIMDGRH-UHFFFAOYSA-N -1 3 242.319 0.651 40 0 BCABHM CC[C@@H](C(=O)[O-])N1CC[C@](O)(C(F)(F)F)C1 ZINC000191421937 343791344 /nfs/dbraw/zinc/79/13/44/343791344.db2.gz SMQBUUUAXNFYTL-POYBYMJQSA-N -1 3 241.209 0.849 40 0 BCABHM O=c1cc(NC[C@@H]2CCCO2)[nH]c(=O)[n-]1 ZINC000379983088 343795888 /nfs/dbraw/zinc/79/58/88/343795888.db2.gz INOZEEYAUQHCRP-LURJTMIESA-N -1 3 211.221 0.479 40 0 BCABHM O=c1cc(NCc2ccccn2)[nH]c(=O)[n-]1 ZINC000409431413 343823377 /nfs/dbraw/zinc/82/33/77/343823377.db2.gz QKOCNIOTBGUHOL-UHFFFAOYSA-N -1 3 218.216 0.895 40 0 BCABHM CCO[C@H]1CN(CCC(=O)[O-])C[C@@H]1OC ZINC000409431992 343824443 /nfs/dbraw/zinc/82/44/43/343824443.db2.gz KKKDEHCWYGSWPL-IUCAKERBSA-N -1 3 217.265 0.197 40 0 BCABHM CCO[C@@H]1CN(CCC(=O)[O-])C[C@H]1OC ZINC000409431993 343824656 /nfs/dbraw/zinc/82/46/56/343824656.db2.gz KKKDEHCWYGSWPL-RKDXNWHRSA-N -1 3 217.265 0.197 40 0 BCABHM O=c1cc(NCCc2ccncc2)[nH]c(=O)[n-]1 ZINC000409432566 343826899 /nfs/dbraw/zinc/82/68/99/343826899.db2.gz VVVIBSMNQIQOQU-UHFFFAOYSA-N -1 3 232.243 0.937 40 0 BCABHM O=C([O-])CN1C[C@H](CO)[C@H](C(F)(F)F)C1 ZINC000409429915 343807286 /nfs/dbraw/zinc/80/72/86/343807286.db2.gz HZUXSZWCUFHHQF-PHDIDXHHSA-N -1 3 227.182 0.174 40 0 BCABHM O=C([O-])CCN1CC[C@](CO)(C(F)(F)F)C1 ZINC000409430287 343807686 /nfs/dbraw/zinc/80/76/86/343807686.db2.gz IIGLGBOLZJBZHN-QMMMGPOBSA-N -1 3 241.209 0.708 40 0 BCABHM CCO[C@@H]1CN([C@@H](CC)C(=O)[O-])C[C@@H]1OC ZINC000409435502 343833821 /nfs/dbraw/zinc/83/38/21/343833821.db2.gz VATQLDUJSLECHL-LPEHRKFASA-N -1 3 231.292 0.585 40 0 BCABHM CCO[C@H]1CN(CCC(=O)[O-])C[C@@H]1OCC ZINC000409434724 343834912 /nfs/dbraw/zinc/83/49/12/343834912.db2.gz QIRFXDYOOXXZGF-UWVGGRQHSA-N -1 3 231.292 0.587 40 0 BCABHM CCO[C@@H]1CN(CCC(=O)[O-])C[C@H]1OCC ZINC000409434722 343835027 /nfs/dbraw/zinc/83/50/27/343835027.db2.gz QIRFXDYOOXXZGF-NXEZZACHSA-N -1 3 231.292 0.587 40 0 BCABHM COC(=O)c1c(C)[n-]nc1-c1cnccn1 ZINC000409440237 343851496 /nfs/dbraw/zinc/85/14/96/343851496.db2.gz LQEZEQMXBCYIOR-UHFFFAOYSA-N -1 3 218.216 0.962 40 0 BCABHM Cn1nc([C@H]2CCCCN2)cc1C(=O)[O-] ZINC000258439599 345783909 /nfs/dbraw/zinc/78/39/09/345783909.db2.gz GIVKKWBTKPGVRJ-SSDOTTSWSA-N -1 3 209.249 0.933 40 0 BCABHM CC(C)[N-]S(=O)(=O)c1cnc(N)s1 ZINC000149379119 346106484 /nfs/dbraw/zinc/10/64/84/346106484.db2.gz XGCILFCFFZLGBM-UHFFFAOYSA-N -1 3 221.307 0.412 40 0 BCABHM CCOC(=O)c1c[n-]c2c(cnn2C)c1=O ZINC000038887526 350323455 /nfs/dbraw/zinc/32/34/55/350323455.db2.gz RZTWDNLANTZVNA-UHFFFAOYSA-N -1 3 221.216 0.438 40 0 BCABHM CCOC(=O)c1cnc2n(C)[n-]cc-2c1=O ZINC000038887526 350323457 /nfs/dbraw/zinc/32/34/57/350323457.db2.gz RZTWDNLANTZVNA-UHFFFAOYSA-N -1 3 221.216 0.438 40 0 BCABHM N[C@@H](C[S@@](=O)Cc1ccccc1)C(=O)[O-] ZINC000005462457 357337891 /nfs/dbraw/zinc/33/78/91/357337891.db2.gz OBQBHBOGTLPNJM-BJOHPYRUSA-N -1 3 227.285 0.347 40 0 in-vitro BCABHM CC[C@@H](C(=O)[O-])N1CCN(CCF)CC1 ZINC000402571537 360459580 /nfs/dbraw/zinc/45/95/80/360459580.db2.gz DOBOFBBWUBPREX-VIFPVBQESA-N -1 3 218.272 0.437 40 0 BCABHM COC(=O)c1cc(Br)c(=O)[n-]n1 ZINC000217049964 363982498 /nfs/dbraw/zinc/98/24/98/363982498.db2.gz QMFWQVODXGJTJG-UHFFFAOYSA-N -1 3 233.021 0.319 40 0 BCABHM O=C(NCCO)c1ccc2[n-]c(Cl)nc2c1 ZINC000225975969 182193326 /nfs/dbraw/zinc/19/33/26/182193326.db2.gz FEWCROGXIZADMI-UHFFFAOYSA-N -1 3 239.662 0.938 40 0 BCABHM O=c1[n-]c(=O)c(-c2ccccc2F)c[nH]1 ZINC000040217209 182976189 /nfs/dbraw/zinc/97/61/89/182976189.db2.gz BYTPPRCTUQFCIZ-UHFFFAOYSA-N -1 3 206.176 0.869 40 0 BCABHM O=c1c2c([n-]n1C1CCOCC1)CNCC2 ZINC000110751838 183254110 /nfs/dbraw/zinc/25/41/10/183254110.db2.gz UQKQTMSRMQEOHD-UHFFFAOYSA-N -1 3 223.276 0.586 40 0 BCABHM CS(=O)(=O)[N-]c1nc2ccccc2c(=O)o1 ZINC000001590664 383910162 /nfs/dbraw/zinc/91/01/62/383910162.db2.gz IKQGPXJHPMKALA-UHFFFAOYSA-N -1 3 240.240 0.560 40 0 BCABHM Cc1ccc(C(=O)c2c[nH]c(=O)nc2[O-])cc1 ZINC000001707844 383927866 /nfs/dbraw/zinc/92/78/66/383927866.db2.gz VDHBDDTVYRIAPJ-UHFFFAOYSA-N -1 3 230.223 0.603 40 0 BCABHM Cc1ccc(C(=O)c2c[nH]c(=O)[n-]c2=O)cc1 ZINC000001707844 383927874 /nfs/dbraw/zinc/92/78/74/383927874.db2.gz VDHBDDTVYRIAPJ-UHFFFAOYSA-N -1 3 230.223 0.603 40 0 BCABHM CC(=O)N(C1CC1)C1CCN(CC(=O)[O-])CC1 ZINC000079418390 384139016 /nfs/dbraw/zinc/13/90/16/384139016.db2.gz JNFFAXQBWBPZCL-UHFFFAOYSA-N -1 3 240.303 0.546 40 0 BCABHM CCN(C(C)=O)[C@H]1CCCN(CC(=O)[O-])C1 ZINC000079418285 384139219 /nfs/dbraw/zinc/13/92/19/384139219.db2.gz OMHSMYCJCNZVDZ-JTQLQIEISA-N -1 3 228.292 0.404 40 0 BCABHM CC(C)(C)OC(=O)[C@H]1C[C@]1(N)C(=O)[O-] ZINC000071624393 384172750 /nfs/dbraw/zinc/17/27/50/384172750.db2.gz GGQOMRPVQMGZMZ-MLUIRONXSA-N -1 3 201.222 0.130 40 0 BCABHM CN(C)CCc1noc(CCC(=O)[O-])n1 ZINC000078400909 384443291 /nfs/dbraw/zinc/44/32/91/384443291.db2.gz JHERDAGCBLKGNE-UHFFFAOYSA-N -1 3 213.237 0.191 40 0 BCABHM O=C([O-])Cn1nc(C(F)(F)F)c2c1CCNC2 ZINC000082810409 384748365 /nfs/dbraw/zinc/74/83/65/384748365.db2.gz OTJAEQZXTXHZEU-UHFFFAOYSA-N -1 3 249.192 0.632 40 0 BCABHM CNc1ncc(CN[C@@H](C)C(=O)[O-])cn1 ZINC000062717505 385032348 /nfs/dbraw/zinc/03/23/48/385032348.db2.gz HEKJJKXTNXAEJF-LURJTMIESA-N -1 3 210.237 0.081 40 0 BCABHM COCCc1cnc(N2CCCC2)[n-]c1=O ZINC000085396007 385162528 /nfs/dbraw/zinc/16/25/28/385162528.db2.gz UYLVZKQCALSANC-UHFFFAOYSA-N -1 3 223.276 0.559 40 0 BCABHM N[C@@H]1CCCN(c2nc3c(c(=O)[n-]2)CCCC3)C1 ZINC000096516742 385262169 /nfs/dbraw/zinc/26/21/69/385262169.db2.gz IMZDGSSWZPDKKX-SECBINFHSA-N -1 3 248.330 0.576 40 0 BCABHM O=S(=O)([N-]C[C@@H]1CO1)c1cccs1 ZINC000095097005 385393953 /nfs/dbraw/zinc/39/39/53/385393953.db2.gz IATYBRSMMVGMBR-ZCFIWIBFSA-N -1 3 219.287 0.425 40 0 BCABHM O=C([O-])[C@@H]1NCCO[C@@H]1c1ccccc1 ZINC000198118507 385551428 /nfs/dbraw/zinc/55/14/28/385551428.db2.gz CCVZQEQSEKNUJG-NXEZZACHSA-N -1 3 207.229 0.801 40 0 BCABHM N[C@@H](C(=O)[O-])[C@@]12C[C@H]3C[C@@H](C1)C[C@](O)(C3)C2 ZINC000232320859 385856048 /nfs/dbraw/zinc/85/60/48/385856048.db2.gz ZOFWFAZCJJJYCE-JCRMPLGGSA-N -1 3 225.288 0.730 40 0 BCABHM CCC[C@H](NCc1cnc(OC)nc1)C(=O)[O-] ZINC000218754992 386549042 /nfs/dbraw/zinc/54/90/42/386549042.db2.gz CYBHJRCOYORCFP-VIFPVBQESA-N -1 3 239.275 0.828 40 0 BCABHM COc1ccc([C@H](O)[C@H](N)C(=O)[O-])cc1OC ZINC000034089187 387116502 /nfs/dbraw/zinc/11/65/02/387116502.db2.gz ZKPVWZDNDNCTBB-UWVGGRQHSA-N -1 3 241.243 0.149 40 0 BCABHM N[C@@H]1CCN(c2nc3c(c(=O)[n-]2)CCCC3)C1 ZINC000057329712 388620426 /nfs/dbraw/zinc/62/04/26/388620426.db2.gz WEXNMVBDSGSZSC-MRVPVSSYSA-N -1 3 234.303 0.186 40 0 BCABHM CNCc1cccc(OC)c1OCC(=O)[O-] ZINC000062716936 388654799 /nfs/dbraw/zinc/65/47/99/388654799.db2.gz BJRVTHADXFEVPV-UHFFFAOYSA-N -1 3 225.244 0.878 40 0 BCABHM CC(C)OC(=S)[N-][C@@H]1CCS(=O)(=O)C1 ZINC000036724848 167174353 /nfs/dbraw/zinc/17/43/53/167174353.db2.gz WRRQLQWWNFGYKO-SSDOTTSWSA-N -1 3 237.346 0.473 40 0 BCABHM CC[C@H](C(=O)[O-])N1C[C@H](C)O[C@@H](C)C1 ZINC000022122550 171237991 /nfs/dbraw/zinc/23/79/91/171237991.db2.gz YKTANAXSNKVWKV-XHNCKOQMSA-N -1 3 201.266 0.959 40 0 BCABHM CC[C@H](C)NC(=O)Cc1c(C)nc(C)[n-]c1=O ZINC000019937367 171327447 /nfs/dbraw/zinc/32/74/47/171327447.db2.gz STIJTYLPJBQNHO-ZETCQYMHSA-N -1 3 237.303 0.844 40 0 BCABHM CC[C@@H](C)[C@H](N)C(=O)N[C@@H](C(=O)[O-])[C@@H](C)CC ZINC000040490721 171373446 /nfs/dbraw/zinc/37/34/46/171373446.db2.gz BCVIOZZGJNOEQS-XFWSIPNHSA-N -1 3 244.335 0.975 40 0 endogenous,in-vitro BCABHM CC[C@H](C)[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)[O-] ZINC000002556613 171395629 /nfs/dbraw/zinc/39/56/29/171395629.db2.gz JWBXCSQZLLIOCI-GUBZILKMSA-N -1 3 244.335 0.975 40 0 endogenous,in-man BCABHM CC[C@@H](N)C(=O)N[C@H](C(=O)[O-])[C@@H](C)CC ZINC000004762470 171398548 /nfs/dbraw/zinc/39/85/48/171398548.db2.gz ATPZPVLWNRXAJS-RNJXMRFFSA-N -1 3 216.281 0.339 40 0 BCABHM CN1CCNC[C@@H]1c1cccc(C(=O)[O-])c1 ZINC000072366084 173096717 /nfs/dbraw/zinc/09/67/17/173096717.db2.gz ZVZZHZCYKCXURO-LLVKDONJSA-N -1 3 220.272 0.961 40 0 BCABHM COC(=O)[C@]([O-])(c1cccn1C)C(F)(F)F ZINC000031829489 173834283 /nfs/dbraw/zinc/83/42/83/173834283.db2.gz NNVLHKKFKGTZSW-MRVPVSSYSA-N -1 3 237.177 0.948 40 0 BCABHM COCCC[N-]S(=O)(=O)c1c(C)noc1C ZINC000007373976 174247899 /nfs/dbraw/zinc/24/78/99/174247899.db2.gz ZYEJJOHBACUZKG-UHFFFAOYSA-N -1 3 248.304 0.606 40 0 BCABHM COc1cccc([C@H](N)[C@H](O)C(=O)[O-])c1OC ZINC000008700652 175295053 /nfs/dbraw/zinc/29/50/53/175295053.db2.gz WIZUAKGGDWVKLC-IUCAKERBSA-N -1 3 241.243 0.149 40 0 BCABHM C[C@H]1CNc2nc(N3CCCC3)[n-]c(=O)c2C1 ZINC000096509731 177287175 /nfs/dbraw/zinc/28/71/75/177287175.db2.gz PWZJQVVBLKGLAC-MRVPVSSYSA-N -1 3 234.303 0.974 40 0 BCABHM O=C([O-])COCCNCc1ccccc1 ZINC000074525061 490303523 /nfs/dbraw/zinc/30/35/23/490303523.db2.gz NJDWFKRXCVPXEK-UHFFFAOYSA-N -1 3 209.245 0.877 40 0 BCABHM CC[C@H](C)[C@@H](NC(=O)[C@H](N)C(C)C)C(=O)[O-] ZINC000008577169 574412934 /nfs/dbraw/zinc/41/29/34/574412934.db2.gz PNVLWFYAPWAQMU-DJLDLDEBSA-N -1 3 230.308 0.585 40 0 endogenous,in-man BCABHM Cc1ccc(-n2cnc3c2nc[n-]c3=O)cc1N ZINC000008626701 178347194 /nfs/dbraw/zinc/34/71/94/178347194.db2.gz GVZUVRBKVGWCIV-UHFFFAOYSA-N -1 3 241.254 0.999 40 0 BCABHM S=c1[n-]nc(CN2CCOCC2)s1 ZINC000078547115 398259866 /nfs/dbraw/zinc/25/98/66/398259866.db2.gz WXCOOVSVXYXNIK-UHFFFAOYSA-N -1 3 217.319 0.659 40 0 BCABHM COC[C@]1(c2ccccc2)C(=O)[N-]C(=O)N1C ZINC000001683805 342709081 /nfs/dbraw/zinc/70/90/81/342709081.db2.gz OJYSJGITOXMTQI-LBPRGKRZSA-N -1 3 234.255 0.710 40 0 BCABHM CCCCCC[C@@]1(CO)NC(=O)[N-]C1=O ZINC000001690516 342709531 /nfs/dbraw/zinc/70/95/31/342709531.db2.gz OSLGTKRMHXIDCB-JTQLQIEISA-N -1 3 214.265 0.527 40 0 BCABHM C[C@H](N)C(=O)Nc1ccc(C(=O)[O-])c(O)c1 ZINC000001749355 342712065 /nfs/dbraw/zinc/71/20/65/342712065.db2.gz FZMVVYHNYFUAFY-YFKPBYRVSA-N -1 3 224.216 0.376 40 0 BCABHM COC[C@@]1(c2ccccc2)C(=O)[N-]C(=O)N1C ZINC000002043044 342715306 /nfs/dbraw/zinc/71/53/06/342715306.db2.gz OJYSJGITOXMTQI-GFCCVEGCSA-N -1 3 234.255 0.710 40 0 BCABHM Cc1ccc2c(c1)[n-]cc(C(=O)NCCO)c2=O ZINC000035289327 342769033 /nfs/dbraw/zinc/76/90/33/342769033.db2.gz JDXCNOWCVSQPJE-UHFFFAOYSA-N -1 3 246.266 0.559 40 0 BCABHM Cc1cccc(-c2nnn(Cc3nnn[n-]3)n2)c1 ZINC000006557008 342779307 /nfs/dbraw/zinc/77/93/07/342779307.db2.gz KGBMOELWNPXUEA-UHFFFAOYSA-N -1 3 242.246 0.210 40 0 BCABHM Nc1[n-]c(=O)nc2c1cnn2Cc1ccccc1 ZINC000006575298 342779540 /nfs/dbraw/zinc/77/95/40/342779540.db2.gz JOXPVVFOFSJNNB-UHFFFAOYSA-N -1 3 241.254 0.750 40 0 BCABHM O=c1[n-]n(-c2ccccc2)c(=O)c2nccnc12 ZINC000016493698 342911677 /nfs/dbraw/zinc/91/16/77/342911677.db2.gz IOEKXGAXJKCQRH-UHFFFAOYSA-N -1 3 240.222 0.469 40 0 BCABHM O=C(Oc1ccc(=O)[n-]n1)c1ccccc1 ZINC000017021593 342919363 /nfs/dbraw/zinc/91/93/63/342919363.db2.gz UPUADOKDIBPKQY-UHFFFAOYSA-N -1 3 216.196 0.989 40 0 BCABHM Cc1nc(C)c(CC(=O)N2CCCC2)c(=O)[n-]1 ZINC000019937468 342963898 /nfs/dbraw/zinc/96/38/98/342963898.db2.gz QFRQIYSIUYNUEW-UHFFFAOYSA-N -1 3 235.287 0.552 40 0 BCABHM CC[C@@H](C(=O)[O-])N1CCN(C(C)=O)CC1 ZINC000035055698 343778232 /nfs/dbraw/zinc/77/82/32/343778232.db2.gz CJHIGSKUPGESFI-VIFPVBQESA-N -1 3 214.265 0.014 40 0 BCABHM N[C@@H](C(=O)[O-])c1ccc2c(c1)OCCCO2 ZINC000037675214 343783500 /nfs/dbraw/zinc/78/35/00/343783500.db2.gz JLTWQHUBTJJTBQ-SNVBAGLBSA-N -1 3 223.228 0.932 40 0 BCABHM C[C@H](C(=O)[O-])N1CCC(O)(C(F)(F)F)CC1 ZINC000303443900 343796504 /nfs/dbraw/zinc/79/65/04/343796504.db2.gz XIRKTFAQCGTJBS-ZCFIWIBFSA-N -1 3 241.209 0.849 40 0 BCABHM C[C@@H](C(=O)[O-])N1CC[C@@](CO)(C(F)(F)F)C1 ZINC000409427803 343801942 /nfs/dbraw/zinc/80/19/42/343801942.db2.gz FMDGGUYUXWYXJM-POYBYMJQSA-N -1 3 241.209 0.706 40 0 BCABHM N[C@@H](Cn1cc(C(=O)[O-])nn1)c1ccccc1 ZINC000409424294 343817230 /nfs/dbraw/zinc/81/72/30/343817230.db2.gz GNKNBBZVZAMDNA-VIFPVBQESA-N -1 3 232.243 0.676 40 0 BCABHM CCO[C@H]1CN(CCC(=O)[O-])C[C@H]1OC ZINC000409431985 343824395 /nfs/dbraw/zinc/82/43/95/343824395.db2.gz KKKDEHCWYGSWPL-BDAKNGLRSA-N -1 3 217.265 0.197 40 0 BCABHM O=C([O-])CCN1C[C@H](CO)[C@H](C(F)(F)F)C1 ZINC000409435658 343835059 /nfs/dbraw/zinc/83/50/59/343835059.db2.gz WBJMWULVOKEGMO-RNFRBKRXSA-N -1 3 241.209 0.564 40 0 BCABHM C[C@@](N)(C(=O)[O-])c1ccc2c(c1)OCCO2 ZINC000019479124 347019533 /nfs/dbraw/zinc/01/95/33/347019533.db2.gz IHJQJGGWMGBVEI-NSHDSACASA-N -1 3 223.228 0.716 40 0 BCABHM Cc1cnc(NC[C@H]2CCCO2)[n-]c1=O ZINC000006161057 344740715 /nfs/dbraw/zinc/74/07/15/344740715.db2.gz SJTFWRNKZONOQV-MRVPVSSYSA-N -1 3 209.249 0.669 40 0 BCABHM C[C@@H](C(=O)[O-])N1CCN(C2CCOCC2)CC1 ZINC000069308624 345783559 /nfs/dbraw/zinc/78/35/59/345783559.db2.gz BXSKYWNTDDHCBB-JTQLQIEISA-N -1 3 242.319 0.256 40 0 BCABHM N[C@H](CSC(=O)c1ccccc1)C(=O)[O-] ZINC000001626938 346460509 /nfs/dbraw/zinc/46/05/09/346460509.db2.gz OWZIPHGMKGSDNS-MRVPVSSYSA-N -1 3 225.269 0.972 40 0 in-vitro BCABHM CO[C@H]1CCCC[C@@H]1[C@H]1NC(=O)[N-]C1=O ZINC000006229090 346646671 /nfs/dbraw/zinc/64/66/71/346646671.db2.gz FCEMHIZMYJEWOQ-BIIVOSGPSA-N -1 3 212.249 0.400 40 0 BCABHM Fc1cccc(N2CCOCC2)c1-c1nnn[n-]1 ZINC000095218554 347260104 /nfs/dbraw/zinc/26/01/04/347260104.db2.gz PCCJCWPDWCLDJF-UHFFFAOYSA-N -1 3 249.249 0.842 40 0 BCABHM Fc1cccc(N2CCOCC2)c1-c1nn[n-]n1 ZINC000095218554 347260111 /nfs/dbraw/zinc/26/01/11/347260111.db2.gz PCCJCWPDWCLDJF-UHFFFAOYSA-N -1 3 249.249 0.842 40 0 BCABHM Nc1cc(=O)[n-]c(N2CCCCCC2)n1 ZINC000040887699 350398133 /nfs/dbraw/zinc/39/81/33/350398133.db2.gz DQYZTSMSPIPIOZ-UHFFFAOYSA-N -1 3 208.265 0.733 40 0 BCABHM CCO[C@@H]1CN(CCC(=O)[O-])C[C@@H]1OC ZINC000409431990 350478066 /nfs/dbraw/zinc/47/80/66/350478066.db2.gz KKKDEHCWYGSWPL-DTWKUNHWSA-N -1 3 217.265 0.197 40 0 BCABHM COc1ccc([C@H](O)[C@@H](N)C(=O)[O-])cc1OC ZINC000034089189 188060791 /nfs/dbraw/zinc/06/07/91/188060791.db2.gz ZKPVWZDNDNCTBB-ZJUUUORDSA-N -1 3 241.243 0.149 40 0 BCABHM NC(=O)Cc1nc(-c2ccccc2)cc(=O)[n-]1 ZINC000016492691 181247008 /nfs/dbraw/zinc/24/70/08/181247008.db2.gz RNKDVTRLJHXGID-UHFFFAOYSA-N -1 3 229.239 0.465 40 0 BCABHM NC(=O)c1cc(Br)cc2nn[n-]c21 ZINC000073633831 181287053 /nfs/dbraw/zinc/28/70/53/181287053.db2.gz JKRUFQNHRFJEDS-UHFFFAOYSA-N -1 3 241.048 0.819 40 0 BCABHM NC(=O)c1cc(Br)cc2[n-]nnc21 ZINC000073633831 181287055 /nfs/dbraw/zinc/28/70/55/181287055.db2.gz JKRUFQNHRFJEDS-UHFFFAOYSA-N -1 3 241.048 0.819 40 0 BCABHM NC(=O)c1cc(Br)cc2n[n-]nc21 ZINC000073633831 181287056 /nfs/dbraw/zinc/28/70/56/181287056.db2.gz JKRUFQNHRFJEDS-UHFFFAOYSA-N -1 3 241.048 0.819 40 0 BCABHM COCCn1nnnc1-c1ncccc1[O-] ZINC000685938499 538766368 /nfs/dbraw/zinc/76/63/68/538766368.db2.gz VYVLNYFYDQFRHN-UHFFFAOYSA-N -1 3 221.220 0.087 40 0 BCABHM CSc1nc2[nH]c(=O)[n-]c(=O)c2s1 ZINC000004987560 357337619 /nfs/dbraw/zinc/33/76/19/357337619.db2.gz SBVCEYFBMGKJKV-UHFFFAOYSA-N -1 3 215.259 0.807 40 0 BCABHM CCCNc1ncc(CNCC(=O)[O-])cn1 ZINC000062717732 259522015 /nfs/dbraw/zinc/52/20/15/259522015.db2.gz IGKMBAXFOBCDEA-UHFFFAOYSA-N -1 3 224.264 0.473 40 0 BCABHM CCN1CC[C@H](c2[n-]ncc2S(C)(=O)=O)C1 ZINC000205687929 368358014 /nfs/dbraw/zinc/35/80/14/368358014.db2.gz UTVYIDVSVLQSEK-QMMMGPOBSA-N -1 3 243.332 0.622 40 0 BCABHM CCN1CC[C@H](c2n[n-]cc2S(C)(=O)=O)C1 ZINC000205687929 368358019 /nfs/dbraw/zinc/35/80/19/368358019.db2.gz UTVYIDVSVLQSEK-QMMMGPOBSA-N -1 3 243.332 0.622 40 0 BCABHM C/C=C/c1oc2c(c(=O)c1[O-])C(=O)N[C@H]2O ZINC000214467768 369524945 /nfs/dbraw/zinc/52/49/45/369524945.db2.gz OALBJWDVDNROSF-PBKGFPTLSA-N -1 3 223.184 0.113 40 0 biogenic,in-vitro BCABHM O=C1[N-]C(=O)[C@]2(C[C@@H]3CCC[C@@](O)(C3)C2)N1 ZINC000225604199 371560066 /nfs/dbraw/zinc/56/00/66/371560066.db2.gz RIEHJWZUIHTFEV-AVPPRXQKSA-N -1 3 224.260 0.280 40 0 BCABHM CCN(CC)CCC[NH2+][C@H](CC(=O)[O-])C(=O)[O-] ZINC000002697497 371634979 /nfs/dbraw/zinc/63/49/79/371634979.db2.gz KJMCNEBMJHTUME-SECBINFHSA-N -1 3 246.307 0.236 40 0 BCABHM CC[NH+](CC)CCCN[C@H](CC(=O)[O-])C(=O)[O-] ZINC000002697497 371634985 /nfs/dbraw/zinc/63/49/85/371634985.db2.gz KJMCNEBMJHTUME-SECBINFHSA-N -1 3 246.307 0.236 40 0 BCABHM COC(=O)[C@]1(C)C[C@H](C)[C@]2(C1)NC(=O)[N-]C2=O ZINC000252515366 259548333 /nfs/dbraw/zinc/54/83/33/259548333.db2.gz IZCIFAGJCFJVBM-FZYJTZEISA-N -1 3 240.259 0.174 40 0 BCABHM OC[C@H](O)c1nc2ncnc(Cl)c2[n-]1 ZINC000096311441 183145835 /nfs/dbraw/zinc/14/58/35/183145835.db2.gz FYKMQTWAFDVGGS-VKHMYHEASA-N -1 3 214.612 0.032 40 0 BCABHM OC[C@H](O)c1nc2c([n-]1)ncnc2Cl ZINC000096311441 183145837 /nfs/dbraw/zinc/14/58/37/183145837.db2.gz FYKMQTWAFDVGGS-VKHMYHEASA-N -1 3 214.612 0.032 40 0 BCABHM CCCNC(=O)Cc1c(C)nc(C)[n-]c1=O ZINC000019937362 169232266 /nfs/dbraw/zinc/23/22/66/169232266.db2.gz ZEUYSZMWCKGNJF-UHFFFAOYSA-N -1 3 223.276 0.455 40 0 BCABHM CCCOC(=S)[N-][C@@H]1C=CS(=O)(=O)C1 ZINC000040166637 169301255 /nfs/dbraw/zinc/30/12/55/169301255.db2.gz PDMPORFAUZHUBV-SSDOTTSWSA-N -1 3 235.330 0.598 40 0 BCABHM CCCOC(=S)[N-][C@H]1C=CS(=O)(=O)C1 ZINC000040166636 169301666 /nfs/dbraw/zinc/30/16/66/169301666.db2.gz PDMPORFAUZHUBV-ZETCQYMHSA-N -1 3 235.330 0.598 40 0 BCABHM CCCNc1ncc(CN[C@@H](C)C(=O)[O-])cn1 ZINC000062717737 169296772 /nfs/dbraw/zinc/29/67/72/169296772.db2.gz ICACGTLIEBOISL-QMMMGPOBSA-N -1 3 238.291 0.861 40 0 BCABHM O=C([O-])CNCc1cccc2c1OCCO2 ZINC000036168347 383873188 /nfs/dbraw/zinc/87/31/88/383873188.db2.gz WFSNBGYXEWXEDG-UHFFFAOYSA-N -1 3 223.228 0.632 40 0 BCABHM O=C([O-])CCN1CCOC[C@@H]2CCC[C@H]21 ZINC000409434196 383828513 /nfs/dbraw/zinc/82/85/13/383828513.db2.gz OLVNSEQHUYSFIG-VHSXEESVSA-N -1 3 213.277 0.962 40 0 BCABHM O=C(C1=C(O)C(=O)OC1)c1cccc([O-])c1 ZINC000001624626 383916348 /nfs/dbraw/zinc/91/63/48/383916348.db2.gz RDKHDLPQRQQJRO-QMMMGPOBSA-N -1 3 220.180 0.317 40 0 BCABHM CC(C)(C)OC(=O)C(C)(C)[C@H](N)C(=O)[O-] ZINC000040448761 384153558 /nfs/dbraw/zinc/15/35/58/384153558.db2.gz XLLQPKYVWMFJAG-ZCFIWIBFSA-N -1 3 217.265 0.766 40 0 BCABHM Cc1cc(=O)[n-]c([C@@H]2CCCCN2CCO)n1 ZINC000072356878 384211507 /nfs/dbraw/zinc/21/15/07/384211507.db2.gz CDWUMLNFJWYWRT-JTQLQIEISA-N -1 3 237.303 0.598 40 0 BCABHM CC(=O)N1CCC[C@@H](c2nc(C)cc(=O)[n-]2)C1 ZINC000072381431 384217211 /nfs/dbraw/zinc/21/72/11/384217211.db2.gz HLURLKYZTBFJGG-SNVBAGLBSA-N -1 3 235.287 0.804 40 0 BCABHM O=c1[n-]c(N2CCCC2)nc2c1CCN2 ZINC000096509738 385245510 /nfs/dbraw/zinc/24/55/10/385245510.db2.gz RQJBCLMDMVDJIH-UHFFFAOYSA-N -1 3 206.249 0.338 40 0 BCABHM C[C@@H](C(=O)[O-])N1CCN(C[C@H]2CCCO2)CC1 ZINC000051659423 385318477 /nfs/dbraw/zinc/31/84/77/385318477.db2.gz OFVGYCBXRZJTNP-WDEREUQCSA-N -1 3 242.319 0.256 40 0 BCABHM CCCc1nc([C@H]2CC(=O)N(C)C2)cc(=O)[n-]1 ZINC000096528972 385278360 /nfs/dbraw/zinc/27/83/60/385278360.db2.gz MOYYIDXYHNIEIY-QMMMGPOBSA-N -1 3 235.287 0.668 40 0 BCABHM CC(=O)NC(=S)Nc1ncccc1[O-] ZINC000014257520 385466517 /nfs/dbraw/zinc/46/65/17/385466517.db2.gz FPJVOJHPTTYBMC-UHFFFAOYSA-N -1 3 211.246 0.620 40 0 BCABHM O=C([O-])[C@@H]1NCCO[C@H]1c1ccccc1 ZINC000198118516 385552109 /nfs/dbraw/zinc/55/21/09/385552109.db2.gz CCVZQEQSEKNUJG-ZJUUUORDSA-N -1 3 207.229 0.801 40 0 BCABHM O=c1[n-]c2nnnn2nc1-c1ccc(Cl)cc1 ZINC000004629530 385590009 /nfs/dbraw/zinc/59/00/09/385590009.db2.gz ORRHUIPQIOBMRI-UHFFFAOYSA-N -1 3 248.633 0.940 40 0 BCABHM CCCCOC(=S)[N-][C@H]1C=CS(=O)(=O)C1 ZINC000040166654 386185667 /nfs/dbraw/zinc/18/56/67/386185667.db2.gz LVXBRPMHGWDHOE-QMMMGPOBSA-N -1 3 249.357 0.988 40 0 BCABHM CCOC(=O)CSc1nc([O-])cs1 ZINC000001769691 388438520 /nfs/dbraw/zinc/43/85/20/388438520.db2.gz RAYUAJGVGHMQCV-UHFFFAOYSA-N -1 3 219.287 0.912 40 0 BCABHM COC(=O)C1([N-]S(C)(=O)=O)CCCCC1 ZINC000055415537 388598451 /nfs/dbraw/zinc/59/84/51/388598451.db2.gz KOJTYKYOENIWPR-UHFFFAOYSA-N -1 3 235.305 0.412 40 0 BCABHM CSc1ncc(CN[C@@H](C)C(=O)[O-])cn1 ZINC000062717272 388654972 /nfs/dbraw/zinc/65/49/72/388654972.db2.gz AJEYLRPYURUHST-LURJTMIESA-N -1 3 227.289 0.761 40 0 BCABHM C[C@@H](C(=O)[O-])N1CC[C@@](O)(C(F)(F)F)C1 ZINC000261529856 135108572 /nfs/dbraw/zinc/10/85/72/135108572.db2.gz BORNECAXXPEBIO-FSPLSTOPSA-N -1 3 227.182 0.459 40 0 BCABHM CCNc1ncc(CNCC(=O)[O-])cn1 ZINC000062717584 398056051 /nfs/dbraw/zinc/05/60/51/398056051.db2.gz LTAFHYYJEKYBMA-UHFFFAOYSA-N -1 3 210.237 0.083 40 0 BCABHM CC1=C(C)CN(CCC(=O)[O-])[C@H](C(N)=O)C1 ZINC000005464994 168082526 /nfs/dbraw/zinc/08/25/26/168082526.db2.gz IZHLZWFOMCNTIJ-VIFPVBQESA-N -1 3 226.276 0.357 40 0 BCABHM CC[N-]S(=O)(=O)c1c(C)noc1C ZINC000037022075 170136002 /nfs/dbraw/zinc/13/60/02/170136002.db2.gz VXVXPPGUCTWVPN-UHFFFAOYSA-N -1 3 204.251 0.590 40 0 BCABHM CCOC(=S)[N-][C@]1(C)CCS(=O)(=O)C1 ZINC000040166628 170311536 /nfs/dbraw/zinc/31/15/36/170311536.db2.gz PXILNLCSIDBEOF-MRVPVSSYSA-N -1 3 237.346 0.475 40 0 BCABHM CCOC(=S)[N-]C[C@H]1CCS(=O)(=O)C1 ZINC000040168949 170311553 /nfs/dbraw/zinc/31/15/53/170311553.db2.gz VVOGLUVIFFUPHR-SSDOTTSWSA-N -1 3 237.346 0.332 40 0 BCABHM CC[C@@H](C)[C@@H](NC(=O)[C@H](N)CC)C(=O)[O-] ZINC000004762473 170862694 /nfs/dbraw/zinc/86/26/94/170862694.db2.gz ATPZPVLWNRXAJS-BWZBUEFSSA-N -1 3 216.281 0.339 40 0 BCABHM Nc1ncc(S(=O)(=O)[N-]CC2CC2)s1 ZINC000396182640 411956448 /nfs/dbraw/zinc/95/64/48/411956448.db2.gz MAQHUZPIDQLYLN-UHFFFAOYSA-N -1 3 233.318 0.414 40 0 BCABHM CCc1ncc(CN[C@H](C)C(=O)[O-])cn1 ZINC000218750137 172020440 /nfs/dbraw/zinc/02/04/40/172020440.db2.gz RKFKAXBFNXSHFU-SSDOTTSWSA-N -1 3 209.249 0.602 40 0 BCABHM COc1cc(OC)cc([C@@H](N)[C@@H](O)C(=O)[O-])c1 ZINC000008700667 175011359 /nfs/dbraw/zinc/01/13/59/175011359.db2.gz QYAUDMKKMLBDEI-NXEZZACHSA-N -1 3 241.243 0.149 40 0 BCABHM COc1cc([C@@H](N)CC(=O)[O-])c(OC)o1 ZINC000090555827 175014078 /nfs/dbraw/zinc/01/40/78/175014078.db2.gz OIBCXDPEOWMFKU-LURJTMIESA-N -1 3 215.205 0.771 40 0 BCABHM COc1ccc(C[C@@H](C[NH3+])P(=O)([O-])[O-])cc1 ZINC000031716062 175116013 /nfs/dbraw/zinc/11/60/13/175116013.db2.gz GSXRTTDDXCNSGN-JTQLQIEISA-N -1 3 245.215 0.743 40 0 BCABHM COc1ccccc1-c1cc(=O)[n-]c(=O)[nH]1 ZINC000071520419 175308554 /nfs/dbraw/zinc/30/85/54/175308554.db2.gz GAVILCVAMYIEBK-UHFFFAOYSA-N -1 3 218.212 0.739 40 0 BCABHM CSc1[n-]c2nc(C)[nH]c(=O)c2c1C(N)=O ZINC000006694156 175571001 /nfs/dbraw/zinc/57/10/01/175571001.db2.gz JLALQFHPTXQTSV-UHFFFAOYSA-N -1 3 238.272 0.380 40 0 BCABHM C[C@H]1Cc2c([n-]c(=O)n(-c3ccccc3)c2=O)O1 ZINC000001703714 177387757 /nfs/dbraw/zinc/38/77/57/177387757.db2.gz PUKXOJAEUDMVTP-QMMMGPOBSA-N -1 3 244.250 0.849 40 0 BCABHM [NH3+][C@H](Cc1ccc([O-])c2ncccc12)C(=O)[O-] ZINC000072207036 259315302 /nfs/dbraw/zinc/31/53/02/259315302.db2.gz LCHDHNGXRBTPLK-SECBINFHSA-N -1 3 232.239 0.895 40 0 BCABHM CCCC[C@@H](NC(=O)[C@H](C)N)C(=O)[O-] ZINC000001575567 342703698 /nfs/dbraw/zinc/70/36/98/342703698.db2.gz RSIYBPVKRVHPQK-NKWVEPMBSA-N -1 3 202.254 0.093 40 0 BCABHM N[C@@H](CS(=O)(=O)[O-])c1ccccc1 ZINC000001725410 342711322 /nfs/dbraw/zinc/71/13/22/342711322.db2.gz AJASYSZWPLDSEN-QMMMGPOBSA-N -1 3 201.247 0.574 40 0 BCABHM Nc1nc2nc(-c3ccccc3)[n-]c2c(=O)[nH]1 ZINC000004771751 342751790 /nfs/dbraw/zinc/75/17/90/342751790.db2.gz ZHAJBELUFTTYOD-UHFFFAOYSA-N -1 3 227.227 0.895 40 0 BCABHM Nc1nc2[n-]c(-c3ccccc3)nc2c(=O)[nH]1 ZINC000004771751 342751791 /nfs/dbraw/zinc/75/17/91/342751791.db2.gz ZHAJBELUFTTYOD-UHFFFAOYSA-N -1 3 227.227 0.895 40 0 BCABHM CC[C@@H](C)[C@H](N)C(=O)N1CCC[C@@H]1C(=O)[O-] ZINC000005663064 342767718 /nfs/dbraw/zinc/76/77/18/342767718.db2.gz BBIXOODYWPFNDT-HLTSFMKQSA-N -1 3 228.292 0.435 40 0 endogenous,in-man BCABHM CC[C@@H](C)[C@H](N)C(=O)N[C@H](C(=O)[O-])C(C)C ZINC000005662848 342767934 /nfs/dbraw/zinc/76/79/34/342767934.db2.gz BCXBIONYYJCSDF-VGMNWLOBSA-N -1 3 230.308 0.585 40 0 endogenous,in-man BCABHM CC[C@]1(c2ccncc2)NC(=O)[N-]C1=O ZINC000013209148 342864771 /nfs/dbraw/zinc/86/47/71/342864771.db2.gz TYFCXEVMHRBWJC-SNVBAGLBSA-N -1 3 205.217 0.526 40 0 BCABHM Nc1nc(C=O)c(CCc2ccccc2)c(=O)[n-]1 ZINC000016977959 342918484 /nfs/dbraw/zinc/91/84/84/342918484.db2.gz FLUXUAWYIWJMRX-UHFFFAOYSA-N -1 3 243.266 0.950 40 0 BCABHM NN=c1ncc(I)c[n-]1 ZINC000019872654 342960513 /nfs/dbraw/zinc/96/05/13/342960513.db2.gz XEJKRMCQZDXCQF-UHFFFAOYSA-N -1 3 236.016 0.367 40 0 BCABHM C=Cn1nnc([N-]C(=O)c2ccco2)n1 ZINC000010119605 346908269 /nfs/dbraw/zinc/90/82/69/346908269.db2.gz JIKBGELWYKOUCF-UHFFFAOYSA-N -1 3 205.177 0.619 40 0 BCABHM Cc1nc(C)c(CC(=O)NC(C)C)c(=O)[n-]1 ZINC000019937363 342963608 /nfs/dbraw/zinc/96/36/08/342963608.db2.gz PEZHNGOIBCIRME-UHFFFAOYSA-N -1 3 223.276 0.454 40 0 BCABHM CCN(CC)C(=O)Cc1c(C)nc(C)[n-]c1=O ZINC000019937465 342964013 /nfs/dbraw/zinc/96/40/13/342964013.db2.gz CAFCLYAUUONEAL-UHFFFAOYSA-N -1 3 237.303 0.798 40 0 BCABHM Cc1ccc(C([O-])=C2NCCNC2=O)cc1 ZINC000021122913 136277787 /nfs/dbraw/zinc/27/77/87/136277787.db2.gz CSHZDXHXDUVMOB-JTQLQIEISA-N -1 3 218.256 0.266 40 0 BCABHM CC(C)n1nc2c(c1C(=O)[O-])CNCC2 ZINC000107299931 343785838 /nfs/dbraw/zinc/78/58/38/343785838.db2.gz MSOYEGNUGJSEBH-UHFFFAOYSA-N -1 3 209.249 0.808 40 0 BCABHM C[C@H](C(=O)[O-])N1CC[C@@](CO)(C(F)(F)F)C1 ZINC000409427797 343801817 /nfs/dbraw/zinc/80/18/17/343801817.db2.gz FMDGGUYUXWYXJM-HTRCEHHLSA-N -1 3 241.209 0.706 40 0 BCABHM O=C([O-])c1cn(C[C@H]2CCN(CCF)C2)nn1 ZINC000409425898 343821011 /nfs/dbraw/zinc/82/10/11/343821011.db2.gz NUJJOAHEEKEIGD-QMMMGPOBSA-N -1 3 242.254 0.268 40 0 BCABHM CN1CCCC[C@H]1Cn1cc(C(=O)[O-])nn1 ZINC000409426239 343821956 /nfs/dbraw/zinc/82/19/56/343821956.db2.gz PBGXBFZCJLCYCC-QMMMGPOBSA-N -1 3 224.264 0.461 40 0 BCABHM CCO[C@@H]1CN([C@H](CC)C(=O)[O-])C[C@@H]1OCC ZINC000409431733 343822604 /nfs/dbraw/zinc/82/26/04/343822604.db2.gz KDWVZOSTSQKEDC-MXWKQRLJSA-N -1 3 245.319 0.975 40 0 BCABHM CC(C)N1CCN(c2cc(=O)[nH]c(=O)[nH]2)CC1 ZINC000409432002 343824663 /nfs/dbraw/zinc/82/46/63/343824663.db2.gz SLNKGWJVNHOQBP-UHFFFAOYSA-N -1 3 238.291 0.418 40 0 BCABHM CC(C)N1CCN(c2cc(=O)[n-]c(=O)[nH]2)CC1 ZINC000409432002 343824666 /nfs/dbraw/zinc/82/46/66/343824666.db2.gz SLNKGWJVNHOQBP-UHFFFAOYSA-N -1 3 238.291 0.418 40 0 BCABHM CCO[C@@H]1CN(CCC(=O)[O-])C[C@@H]1OCC ZINC000409434720 343835104 /nfs/dbraw/zinc/83/51/04/343835104.db2.gz QIRFXDYOOXXZGF-AOOOYVTPSA-N -1 3 231.292 0.587 40 0 BCABHM O=C1[N-]C(=O)[C@H]([C@@H]2C[C@@H]2c2ccccc2)N1 ZINC000585143272 343877797 /nfs/dbraw/zinc/87/77/97/343877797.db2.gz SDCJURIGVDBUTP-BBBLOLIVSA-N -1 3 216.240 0.998 40 0 BCABHM CC[C@H](C)NC(=O)CN1CC[C@H](C(=O)[O-])C1 ZINC000062134273 344483114 /nfs/dbraw/zinc/48/31/14/344483114.db2.gz ZNPADFCQPHEKJA-IUCAKERBSA-N -1 3 228.292 0.308 40 0 BCABHM CCN(CC)C(=O)CN1CC[C@@H](C(=O)[O-])C1 ZINC000062134277 344483121 /nfs/dbraw/zinc/48/31/21/344483121.db2.gz XAAYBDKMGURMAX-SECBINFHSA-N -1 3 228.292 0.261 40 0 BCABHM CC(=O)N1CCC(c2cc(=O)[n-]c(C)n2)CC1 ZINC000072381407 344699742 /nfs/dbraw/zinc/69/97/42/344699742.db2.gz HYAXHYLAHYGZEJ-UHFFFAOYSA-N -1 3 235.287 0.804 40 0 BCABHM Cc1n[nH]c(C)c1CN1CC[C@@H](C(=O)[O-])C1 ZINC000257699847 345781625 /nfs/dbraw/zinc/78/16/25/345781625.db2.gz XQFUYVHODKIGIO-SECBINFHSA-N -1 3 223.276 0.933 40 0 BCABHM CCCCS(=O)(=O)CC[C@@H](N)C(=O)[O-] ZINC000001607787 346459466 /nfs/dbraw/zinc/45/94/66/346459466.db2.gz CBZDNNMUUYMNKV-SSDOTTSWSA-N -1 3 223.294 0.003 40 0 BCABHM O=c1[n-]cc(F)c(=O)n1[C@H]1CCCCO1 ZINC000002041655 346492887 /nfs/dbraw/zinc/49/28/87/346492887.db2.gz LIVRXWIFPFKXFO-SSDOTTSWSA-N -1 3 214.196 0.375 40 0 BCABHM CCN1C(=O)[N-]C(=O)C(CC)(CC)C1=O ZINC000005509001 346622309 /nfs/dbraw/zinc/62/23/09/346622309.db2.gz NGTUNPVABSLDOF-UHFFFAOYSA-N -1 3 212.249 0.891 40 0 BCABHM CC[C@@H](C(=O)[O-])N1C[C@H](C)O[C@@H](C)C1 ZINC000022122553 350084547 /nfs/dbraw/zinc/08/45/47/350084547.db2.gz YKTANAXSNKVWKV-CIUDSAMLSA-N -1 3 201.266 0.959 40 0 BCABHM Cc1nc2nc(SCCO)[n-]c2c(=O)[nH]1 ZINC000017298994 180114865 /nfs/dbraw/zinc/11/48/65/180114865.db2.gz UFOHBUIUBZVDKC-UHFFFAOYSA-N -1 3 226.261 0.039 40 0 BCABHM Cc1ncc(CO)c([C@@H]2NCCS2)c1[O-] ZINC000031792823 180161221 /nfs/dbraw/zinc/16/12/21/180161221.db2.gz DNHHPYTVGCLOOJ-SNVBAGLBSA-N -1 3 226.301 0.923 40 0 BCABHM CN(C)Cc1c([O-])nc2ccccn2c1=O ZINC000016163164 188106926 /nfs/dbraw/zinc/10/69/26/188106926.db2.gz WGQJZGICUTYBGB-UHFFFAOYSA-N -1 3 219.244 0.462 40 0 BCABHM CC(=O)N1CCC[C@@H](c2cc(=O)[n-]c(C)n2)C1 ZINC000072357000 188131876 /nfs/dbraw/zinc/13/18/76/188131876.db2.gz WUOAGPDDVNMCPN-SNVBAGLBSA-N -1 3 235.287 0.804 40 0 BCABHM [O-]c1cncc(-c2nnnn2CC(F)F)c1 ZINC000685938041 538760740 /nfs/dbraw/zinc/76/07/40/538760740.db2.gz HLRWJTHOSSOVLE-UHFFFAOYSA-N -1 3 227.174 0.706 40 0 BCABHM O=c1cc(Nc2ccc(F)cc2)c(=O)[n-]c(=O)[nH]1 ZINC000008782840 370369555 /nfs/dbraw/zinc/36/95/55/370369555.db2.gz LAEOZIGGUVOACC-UHFFFAOYSA-N -1 3 249.201 0.306 40 0 BCABHM O=c1[n-]c(=O)c2nc(C(F)(F)F)nnc2[nH]1 ZINC000256053282 370636750 /nfs/dbraw/zinc/63/67/50/370636750.db2.gz QVUSZOAJLQXGKX-UHFFFAOYSA-N -1 3 233.109 0.245 40 0 BCABHM O=C(Nc1c[nH]c(=O)[n-]c1=O)Oc1ccccc1 ZINC000001713522 182346712 /nfs/dbraw/zinc/34/67/12/182346712.db2.gz GWLJOJIFRCVMGV-UHFFFAOYSA-N -1 3 247.210 0.674 40 0 in-vitro BCABHM O=C1[N-]C(=O)[C@@](CCCCO)(c2ccccc2)N1 ZINC000001563881 182794081 /nfs/dbraw/zinc/79/40/81/182794081.db2.gz SEWFSYXRTBCQCL-CYBMUJFWSA-N -1 3 248.282 0.884 40 0 BCABHM OC[C@@H](O)c1nc2ncnc(Cl)c2[n-]1 ZINC000096311440 183114376 /nfs/dbraw/zinc/11/43/76/183114376.db2.gz FYKMQTWAFDVGGS-GSVOUGTGSA-N -1 3 214.612 0.032 40 0 BCABHM OC[C@@H](O)c1nc2c([n-]1)ncnc2Cl ZINC000096311440 183114378 /nfs/dbraw/zinc/11/43/78/183114378.db2.gz FYKMQTWAFDVGGS-GSVOUGTGSA-N -1 3 214.612 0.032 40 0 BCABHM O=c1cc(-c2ccc3c(c2)OCO3)[nH]c(=O)[n-]1 ZINC000071535766 383871588 /nfs/dbraw/zinc/87/15/88/383871588.db2.gz GXIQGRLTQJJKGI-UHFFFAOYSA-N -1 3 232.195 0.459 40 0 BCABHM Nc1[nH]cnc2nc(=S)[n-]c(=S)c1-2 ZINC000001556567 383905485 /nfs/dbraw/zinc/90/54/85/383905485.db2.gz LVLKIRPTPCEOSR-UHFFFAOYSA-N -1 3 211.275 0.953 40 0 BCABHM CCCCNC1=C([O-])C(NCCCC)C1=O ZINC000004826561 384083123 /nfs/dbraw/zinc/08/31/23/384083123.db2.gz CPEBLIUNMYLGST-UHFFFAOYSA-N -1 3 226.320 0.655 40 0 BCABHM CC(=O)N1CCC[C@H](c2cc(=O)[n-]c(C)n2)C1 ZINC000072357001 384210630 /nfs/dbraw/zinc/21/06/30/384210630.db2.gz WUOAGPDDVNMCPN-JTQLQIEISA-N -1 3 235.287 0.804 40 0 BCABHM Cc1ccc2c(n1)N(C)CCN(CC(=O)[O-])C2 ZINC000096260863 384446452 /nfs/dbraw/zinc/44/64/52/384446452.db2.gz NVXDOMPESPFAAN-UHFFFAOYSA-N -1 3 235.287 0.726 40 0 BCABHM N[C@@H]1CCCN(c2nc3c(c(=O)[n-]2)CCC3)C1 ZINC000096516735 384465202 /nfs/dbraw/zinc/46/52/02/384465202.db2.gz NPBUCUOGWPZUCI-MRVPVSSYSA-N -1 3 234.303 0.186 40 0 BCABHM Cc1cc(=O)n2[n-]c3c(c2n1)CN(C)CC3 ZINC000100258112 384629047 /nfs/dbraw/zinc/62/90/47/384629047.db2.gz WMBDLSAUFMQWCO-UHFFFAOYSA-N -1 3 218.260 0.319 40 0 BCABHM CC(C)(C)NC(=O)CN1CC[C@@H](C(=O)[O-])C1 ZINC000062134279 384968385 /nfs/dbraw/zinc/96/83/85/384968385.db2.gz KGKBQLXLEGLXSH-MRVPVSSYSA-N -1 3 228.292 0.308 40 0 BCABHM O=C([O-])[C@H]1CCN(CC(=O)N2CCCC2)C1 ZINC000062134282 384969539 /nfs/dbraw/zinc/96/95/39/384969539.db2.gz MZJZCGZNEDTCDX-VIFPVBQESA-N -1 3 226.276 0.015 40 0 BCABHM O=C([O-])c1ccc(CN2CC[C@@H](O)C2)cc1 ZINC000061710732 385135952 /nfs/dbraw/zinc/13/59/52/385135952.db2.gz CLRWLJGVBPGIRW-LLVKDONJSA-N -1 3 221.256 0.951 40 0 BCABHM Cn1ncc(C(=O)[O-])c1CN1CCCC1 ZINC000062183623 385163470 /nfs/dbraw/zinc/16/34/70/385163470.db2.gz USZWLVVZTVXDMA-UHFFFAOYSA-N -1 3 209.249 0.714 40 0 BCABHM O=C([O-])C1CCN(CC(=O)N2CCCC2)CC1 ZINC000033468981 385306748 /nfs/dbraw/zinc/30/67/48/385306748.db2.gz CUUIYGNIQWQHEG-UHFFFAOYSA-N -1 3 240.303 0.405 40 0 BCABHM C[C@H](C(=O)[O-])N1CCN(C[C@@H]2CCCO2)CC1 ZINC000051659421 385319352 /nfs/dbraw/zinc/31/93/52/385319352.db2.gz OFVGYCBXRZJTNP-MNOVXSKESA-N -1 3 242.319 0.256 40 0 BCABHM CN(C)CCOc1cc(C(=O)[O-])cnn1 ZINC000095096642 385260928 /nfs/dbraw/zinc/26/09/28/385260928.db2.gz JZVQNUISTFEVEQ-UHFFFAOYSA-N -1 3 211.221 0.115 40 0 BCABHM CCc1cc(=O)[n-]c(N2CCC[C@@H](N)C2)n1 ZINC000096516702 385261947 /nfs/dbraw/zinc/26/19/47/385261947.db2.gz BZSXGHXMPRNUDA-MRVPVSSYSA-N -1 3 222.292 0.260 40 0 BCABHM N[C@H]1CCCN(c2nc3c(c(=O)[n-]2)CCC3)C1 ZINC000096516733 385262299 /nfs/dbraw/zinc/26/22/99/385262299.db2.gz NPBUCUOGWPZUCI-QMMMGPOBSA-N -1 3 234.303 0.186 40 0 BCABHM CCOC(=O)c1coc(CNCC(=O)[O-])c1 ZINC000409031441 385455187 /nfs/dbraw/zinc/45/51/87/385455187.db2.gz GSPPGAVGSHXKIO-UHFFFAOYSA-N -1 3 227.216 0.631 40 0 BCABHM CN1CCC(=C2C(=O)[N-]C(=O)NC2=O)CC1 ZINC000095098268 385490023 /nfs/dbraw/zinc/49/00/23/385490023.db2.gz CPSDHDZNTXJFQQ-UHFFFAOYSA-N -1 3 223.232 0.215 40 0 BCABHM C[C@H](NCc1cnc(N(C)C)nc1)C(=O)[O-] ZINC000218749788 386546528 /nfs/dbraw/zinc/54/65/28/386546528.db2.gz DRJGFWWTYVQNTE-ZETCQYMHSA-N -1 3 224.264 0.105 40 0 BCABHM N[C@@H]1CCCN(c2nc(C3CC3)cc(=O)[n-]2)C1 ZINC000575415178 387023322 /nfs/dbraw/zinc/02/33/22/387023322.db2.gz RIMPJYANVFMTKP-SECBINFHSA-N -1 3 234.303 0.987 40 0 BCABHM COC(=O)c1ccccc1[C@@H](N)C(=O)[O-] ZINC000096102525 388808834 /nfs/dbraw/zinc/80/88/34/388808834.db2.gz HDGRCAVADLYLFQ-MRVPVSSYSA-N -1 3 209.201 0.558 40 0 BCABHM O=C([O-])[C@H]1CN(c2ccncc2)CCO1 ZINC000043703242 132353691 /nfs/dbraw/zinc/35/36/91/132353691.db2.gz MRMNZPKJVOSXHK-SECBINFHSA-N -1 3 208.217 0.371 40 0 BCABHM CC(C)[N-]S(=O)(=O)c1ccccn1 ZINC000091352895 167131072 /nfs/dbraw/zinc/13/10/72/167131072.db2.gz OBZIICMRBTWGCN-UHFFFAOYSA-N -1 3 200.263 0.768 40 0 BCABHM CC(C)c1cc(=O)[n-]c(N(C)CCO)n1 ZINC000072226205 167556998 /nfs/dbraw/zinc/55/69/98/167556998.db2.gz QNPLEBTYCFDKTK-UHFFFAOYSA-N -1 3 211.265 0.322 40 0 BCABHM CCOC(=S)[N-][C@@H]1C=CS(=O)(=O)C1 ZINC000040166631 170311561 /nfs/dbraw/zinc/31/15/61/170311561.db2.gz VNKUVTRNIIHHJR-ZCFIWIBFSA-N -1 3 221.303 0.208 40 0 BCABHM CC[C@@H](C)[N-]S(=O)(=O)c1cnc(N)s1 ZINC000396172064 411874177 /nfs/dbraw/zinc/87/41/77/411874177.db2.gz PAGRXEYIWYLPHP-RXMQYKEDSA-N -1 3 235.334 0.802 40 0 BCABHM CC[C@H](C(=O)[O-])N1CCN(C(C)=O)CC1 ZINC000035055699 171235854 /nfs/dbraw/zinc/23/58/54/171235854.db2.gz CJHIGSKUPGESFI-SECBINFHSA-N -1 3 214.265 0.014 40 0 BCABHM CCc1nc([C@@H]2CC(=O)N(C)C2)cc(=O)[n-]1 ZINC000096528962 172005126 /nfs/dbraw/zinc/00/51/26/172005126.db2.gz ACAZNXLGKKOUFG-SSDOTTSWSA-N -1 3 221.260 0.278 40 0 BCABHM CN1CCc2nc(-c3cccnc3)[n-]c(=O)c2C1 ZINC000139229398 173168558 /nfs/dbraw/zinc/16/85/58/173168558.db2.gz BKVSTICHODDBQW-UHFFFAOYSA-N -1 3 242.282 0.820 40 0 BCABHM COc1cc(OC)cc([C@H](N)[C@H](O)C(=O)[O-])c1 ZINC000008700664 175011000 /nfs/dbraw/zinc/01/10/00/175011000.db2.gz QYAUDMKKMLBDEI-UWVGGRQHSA-N -1 3 241.243 0.149 40 0 BCABHM C[C@@H]1CCNc2nc(N(C)C)[n-]c(=O)c21 ZINC000096517526 176187132 /nfs/dbraw/zinc/18/71/32/176187132.db2.gz JMFMCJGIUVITEE-ZCFIWIBFSA-N -1 3 208.265 0.755 40 0 BCABHM CCCC[C@@]1(C(OC)OC)NC(=O)[N-]C1=O ZINC000004429727 521123055 /nfs/dbraw/zinc/12/30/55/521123055.db2.gz VPPOOBUUWAMRHY-SNVBAGLBSA-N -1 3 230.264 0.374 40 0 BCABHM O=C([O-])[C@H]1CC[C@H](C(=O)N2CCCCC2)N1 ZINC000225765407 526329431 /nfs/dbraw/zinc/32/94/31/526329431.db2.gz HOEQKUMZBSOXMI-RKDXNWHRSA-N -1 3 226.276 0.204 40 0 BCABHM CC[C@]1(c2ccccn2)NC(=O)[N-]C1=O ZINC000002042925 342715350 /nfs/dbraw/zinc/71/53/50/342715350.db2.gz YRQSDHQKGBWBOP-SNVBAGLBSA-N -1 3 205.217 0.526 40 0 BCABHM O=C1[N-]C(=O)[C@H](c2ccc3c(c2)OCO3)N1 ZINC000005105311 342758290 /nfs/dbraw/zinc/75/82/90/342758290.db2.gz DAGWRBLKOLCVPF-QMMMGPOBSA-N -1 3 220.184 0.296 40 0 BCABHM N[C@H](CS(=O)(=O)[O-])c1ccccc1 ZINC000005604222 342766954 /nfs/dbraw/zinc/76/69/54/342766954.db2.gz AJASYSZWPLDSEN-MRVPVSSYSA-N -1 3 201.247 0.574 40 0 BCABHM O=c1[nH]cnc2nc([C@H](O)c3ccccc3)[n-]c21 ZINC000008618458 342801212 /nfs/dbraw/zinc/80/12/12/342801212.db2.gz IEXFYTIDIVBVEO-SECBINFHSA-N -1 3 242.238 0.728 40 0 BCABHM O=c1[nH]cnc2[n-]c([C@H](O)c3ccccc3)nc21 ZINC000008618458 342801213 /nfs/dbraw/zinc/80/12/13/342801213.db2.gz IEXFYTIDIVBVEO-SECBINFHSA-N -1 3 242.238 0.728 40 0 BCABHM O=c1[n-]c(=O)c(CSc2ncc[nH]2)c[nH]1 ZINC000013282342 342865120 /nfs/dbraw/zinc/86/51/20/342865120.db2.gz VPYDCKMUGXSIJA-UHFFFAOYSA-N -1 3 224.245 0.079 40 0 BCABHM Cc1nc([O-])c(C[NH+]2CCCCC2)c(=O)[n-]1 ZINC000016363284 342909979 /nfs/dbraw/zinc/90/99/79/342909979.db2.gz PYBCHEZACIISTH-UHFFFAOYSA-N -1 3 223.276 0.770 40 0 BCABHM Cc1nc(C)c(CC(=O)N2CCCCC2)c(=O)[n-]1 ZINC000019937469 342963864 /nfs/dbraw/zinc/96/38/64/342963864.db2.gz RYKIEDSUBPANOL-UHFFFAOYSA-N -1 3 249.314 0.942 40 0 BCABHM O=c1cc(-c2ccc(O)cc2)[nH]c(=O)[n-]1 ZINC000020478932 342986744 /nfs/dbraw/zinc/98/67/44/342986744.db2.gz JZFHOEJKZCWRHJ-UHFFFAOYSA-N -1 3 204.185 0.436 40 0 BCABHM Nc1nc2cc3c(cc2s1)C(=O)[N-]C3=O ZINC000032500104 343236632 /nfs/dbraw/zinc/23/66/32/343236632.db2.gz FEYMYSVBFHUWJC-UHFFFAOYSA-N -1 3 219.225 0.762 40 0 BCABHM CO[C@H]1CN[C@@H](c2nc3nccnc3c(=O)[n-]2)C1 ZINC000253536059 349852934 /nfs/dbraw/zinc/85/29/34/349852934.db2.gz FZPFWDQDIAOQCB-RNFRBKRXSA-N -1 3 247.258 0.175 40 0 BCABHM CCN(CC)C(=O)CN1CCC[C@H](C(=O)[O-])C1 ZINC000032100233 343779685 /nfs/dbraw/zinc/77/96/85/343779685.db2.gz VICISZCGGOTAKW-JTQLQIEISA-N -1 3 242.319 0.651 40 0 BCABHM CN1CCCC[C@@H]1Cn1cc(C(=O)[O-])nn1 ZINC000409426237 343822119 /nfs/dbraw/zinc/82/21/19/343822119.db2.gz PBGXBFZCJLCYCC-MRVPVSSYSA-N -1 3 224.264 0.461 40 0 BCABHM O=c1cc(NCC2CCOCC2)[nH]c(=O)[n-]1 ZINC000409429328 343805024 /nfs/dbraw/zinc/80/50/24/343805024.db2.gz JDDSVNNTXFOOEX-UHFFFAOYSA-N -1 3 225.248 0.726 40 0 BCABHM C[C@H](C(=O)[O-])N1C[C@H](C(F)(F)F)[C@H](CO)C1 ZINC000409435006 343835787 /nfs/dbraw/zinc/83/57/87/343835787.db2.gz RWZZIMAVUXAUPH-VQVTYTSYSA-N -1 3 241.209 0.562 40 0 BCABHM CCOC(=O)c1ccccc1[C@@H](N)C(=O)[O-] ZINC000230487355 344134510 /nfs/dbraw/zinc/13/45/10/344134510.db2.gz MNJCVQCJVJPKLF-SECBINFHSA-N -1 3 223.228 0.948 40 0 BCABHM CN1[C@@H]2CC[C@H]1Cc1nn(CC(=O)[O-])c(=O)cc12 ZINC000072221096 344514545 /nfs/dbraw/zinc/51/45/45/344514545.db2.gz TZOLSQYFSODSCW-OIBJUYFYSA-N -1 3 249.270 0.019 40 0 BCABHM N[C@H](CNC(=O)Oc1ccccc1)C(=O)[O-] ZINC000001759503 346470657 /nfs/dbraw/zinc/47/06/57/346470657.db2.gz KOLOQOYDHDYCOT-MRVPVSSYSA-N -1 3 224.216 0.187 40 0 BCABHM N[C@@H](CSC(=O)c1ccccc1)C(=O)[O-] ZINC000003954221 346585454 /nfs/dbraw/zinc/58/54/54/346585454.db2.gz OWZIPHGMKGSDNS-QMMMGPOBSA-N -1 3 225.269 0.972 40 0 in-vitro BCABHM CN(C)C(C(N)=O)=C([O-])c1ccccc1 ZINC000005599750 346624279 /nfs/dbraw/zinc/62/42/79/346624279.db2.gz IBHPRNUUMLBXTE-SECBINFHSA-N -1 3 206.245 0.285 40 0 BCABHM CCOC(=O)c1ccccc1[C@H](N)C(=O)[O-] ZINC000230487314 348306392 /nfs/dbraw/zinc/30/63/92/348306392.db2.gz MNJCVQCJVJPKLF-VIFPVBQESA-N -1 3 223.228 0.948 40 0 BCABHM Cc1nc(C2CN(c3ncccn3)C2)cc(=O)[n-]1 ZINC000072381834 179927881 /nfs/dbraw/zinc/92/78/81/179927881.db2.gz HWVCNJTXSKLADE-UHFFFAOYSA-N -1 3 243.270 0.472 40 0 BCABHM Cc1nc([C@H]2CC(=O)N(C)C2)cc(=O)[n-]1 ZINC000096528957 180054679 /nfs/dbraw/zinc/05/46/79/180054679.db2.gz VVBNUPCSGUMARA-ZETCQYMHSA-N -1 3 207.233 0.024 40 0 BCABHM Cn1cc([C@@H](C(=O)[O-])N2CCCC2)cn1 ZINC000037359450 350363919 /nfs/dbraw/zinc/36/39/19/350363919.db2.gz MQDSLKZSBLGISO-VIFPVBQESA-N -1 3 209.249 0.642 40 0 BCABHM O=C([O-])c1cn(CC2CN(C3CCC3)C2)nn1 ZINC000409427711 350476703 /nfs/dbraw/zinc/47/67/03/350476703.db2.gz XLBXSAVRPXWRGM-UHFFFAOYSA-N -1 3 236.275 0.461 40 0 BCABHM O=C([O-])CN1CC[C@@](O)(C(F)(F)F)C1 ZINC000306927183 353045662 /nfs/dbraw/zinc/04/56/62/353045662.db2.gz SKRNCZCPIQBPAE-LURJTMIESA-N -1 3 213.155 0.070 40 0 BCABHM N[C@@H](C[S@](=O)Cc1ccccc1)C(=O)[O-] ZINC000005462454 357337599 /nfs/dbraw/zinc/33/75/99/357337599.db2.gz OBQBHBOGTLPNJM-VFZGTOFNSA-N -1 3 227.285 0.347 40 0 in-vitro BCABHM Nc1nc2c(c(=O)[n-]1)CN(c1ccccc1)C2 ZINC000017428912 359826171 /nfs/dbraw/zinc/82/61/71/359826171.db2.gz QRAGRBGCQQOIHM-UHFFFAOYSA-N -1 3 228.255 0.872 40 0 BCABHM CC(=O)N(C1CC1)[C@@H]1CCCN(CC(=O)[O-])C1 ZINC000079418383 200654488 /nfs/dbraw/zinc/65/44/88/200654488.db2.gz YQYWXBLOAZDKBH-LLVKDONJSA-N -1 3 240.303 0.546 40 0 BCABHM CC1(C)Cc2c([nH]c3nc(=O)[n-]c(N)c23)CO1 ZINC000003067503 371862649 /nfs/dbraw/zinc/86/26/49/371862649.db2.gz VTBBIXWAJCKPQE-UHFFFAOYSA-N -1 3 234.259 0.685 40 0 BCABHM CCCN1C[C@@H](c2cc(=O)[n-]cn2)CC1=O ZINC000096528980 169209935 /nfs/dbraw/zinc/20/99/35/169209935.db2.gz VOZFEFOAJAELTL-QMMMGPOBSA-N -1 3 221.260 0.496 40 0 BCABHM CCCOC(=S)[N-][C@@H]1CCS(=O)(=O)C1 ZINC000040166640 169301508 /nfs/dbraw/zinc/30/15/08/169301508.db2.gz MOELZZXCWJDIHF-SSDOTTSWSA-N -1 3 237.346 0.475 40 0 BCABHM CCCSc1nc2c([n-]1)[nH]c(=O)[nH]c2=O ZINC000013284725 169341829 /nfs/dbraw/zinc/34/18/29/169341829.db2.gz WZRPHRQWVXBLPD-UHFFFAOYSA-N -1 3 226.261 0.442 40 0 BCABHM Cc1cnc2c(c1Cl)c(=O)[n-]c(=O)n2C ZINC000090397822 384044406 /nfs/dbraw/zinc/04/44/06/384044406.db2.gz JNVWWTCVGGJBFM-UHFFFAOYSA-N -1 3 225.635 0.584 40 0 BCABHM CC(=O)N(C(C)C)[C@@H]1CCCN(CC(=O)[O-])C1 ZINC000079418310 384140281 /nfs/dbraw/zinc/14/02/81/384140281.db2.gz ODOAUWBQRKDFDY-LLVKDONJSA-N -1 3 242.319 0.792 40 0 BCABHM CN1CCN(c2ccncc2C(=O)[O-])CC1 ZINC000088109623 384141431 /nfs/dbraw/zinc/14/14/31/384141431.db2.gz KVIVVIAWDJSBHT-UHFFFAOYSA-N -1 3 221.260 0.532 40 0 BCABHM Cc1nc(C2CN(c3cnccn3)C2)cc(=O)[n-]1 ZINC000072381639 384217032 /nfs/dbraw/zinc/21/70/32/384217032.db2.gz RNKXXTNLYRAOQO-UHFFFAOYSA-N -1 3 243.270 0.472 40 0 BCABHM O=C([O-])[C@H]1C[C@H]2Cc3nc[nH]c3CN2C1 ZINC000095828925 384400413 /nfs/dbraw/zinc/40/04/13/384400413.db2.gz DFVRVIYMMAJOBV-BQBZGAKWSA-N -1 3 207.233 0.241 40 0 BCABHM CC[C@@H](C(=O)[O-])N1CC[C@@](O)(C(F)(F)F)C1 ZINC000248981146 384469222 /nfs/dbraw/zinc/46/92/22/384469222.db2.gz SMQBUUUAXNFYTL-XPUUQOCRSA-N -1 3 241.209 0.849 40 0 BCABHM CC(C)c1nc2c(c(=O)[n-]1)CN(C)CC2 ZINC000139228733 384607847 /nfs/dbraw/zinc/60/78/47/384607847.db2.gz WDBIXCITNJQSOX-UHFFFAOYSA-N -1 3 207.277 0.881 40 0 BCABHM O=c1[n-]cncc1-c1cccc(CO)c1 ZINC000096312757 384883209 /nfs/dbraw/zinc/88/32/09/384883209.db2.gz DUJXGLAALHEWRJ-UHFFFAOYSA-N -1 3 202.213 0.929 40 0 BCABHM C[C@]12CC[C@@H]3C[C@@]1([C@H](N)C(=O)[O-])OC[C@@]32C ZINC000583929833 384976805 /nfs/dbraw/zinc/97/68/05/384976805.db2.gz RXVMISKRHTXAKP-IXGYBFPHSA-N -1 3 225.288 0.994 40 0 BCABHM CCOC(=O)N1CCN([C@H](CC)C(=O)[O-])CC1 ZINC000084071793 387439525 /nfs/dbraw/zinc/43/95/25/387439525.db2.gz KDRXNSNQNQSPHT-SECBINFHSA-N -1 3 244.291 0.624 40 0 BCABHM CC(C)(C)COC(=O)C[C@H](N)C(=O)[O-] ZINC000238152353 388401293 /nfs/dbraw/zinc/40/12/93/388401293.db2.gz FMCPYILPPRCTHH-LURJTMIESA-N -1 3 203.238 0.378 40 0 BCABHM Cc1nc(N2CCC[C@@H](N)C2)[n-]c(=O)c1C ZINC000074039029 132397720 /nfs/dbraw/zinc/39/77/20/132397720.db2.gz VPNTYONSMGRGIG-SECBINFHSA-N -1 3 222.292 0.314 40 0 BCABHM CC(C)Nc1ncc(CN[C@@H](C)C(=O)[O-])cn1 ZINC000062717663 167150546 /nfs/dbraw/zinc/15/05/46/167150546.db2.gz PSCFZADDRLKWGQ-QMMMGPOBSA-N -1 3 238.291 0.860 40 0 BCABHM CCN1C[C@@H](c2cc(=O)[n-]cn2)CC1=O ZINC000096528976 170031270 /nfs/dbraw/zinc/03/12/70/170031270.db2.gz QWINOCWMJSXOJX-ZETCQYMHSA-N -1 3 207.233 0.106 40 0 BCABHM COCCCn1c(=O)cc(Cl)[n-]c1=O ZINC000039149924 174266525 /nfs/dbraw/zinc/26/65/25/174266525.db2.gz KZOROZFIYZUWLM-UHFFFAOYSA-N -1 3 218.640 0.639 40 0 BCABHM COc1cc([C@@H](N)C(=O)[O-])cc2c1OCO2 ZINC000126440170 175013875 /nfs/dbraw/zinc/01/38/75/175013875.db2.gz VQHVZGBEUKDPDQ-MRVPVSSYSA-N -1 3 225.200 0.508 40 0 BCABHM COc1ccccc1[C@@H](N)[C@@H](O)C(=O)[O-] ZINC000008700637 175347017 /nfs/dbraw/zinc/34/70/17/175347017.db2.gz GVANXUOIKFVRKN-RKDXNWHRSA-N -1 3 211.217 0.141 40 0 BCABHM O=c1[n-]c(=O)c2nc(C3CC3)nnc2[nH]1 ZINC000256054603 487555530 /nfs/dbraw/zinc/55/55/30/487555530.db2.gz WZGQOAVAFMREHE-UHFFFAOYSA-N -1 3 205.177 0.103 40 0 BCABHM CN(C)Cc1cc(N)ccc1CC(=O)[O-] ZINC000228905443 521889349 /nfs/dbraw/zinc/88/93/49/521889349.db2.gz UOKWCKIVLCGODF-UHFFFAOYSA-N -1 3 208.261 0.958 40 0 BCABHM COC(=O)c1cc2ccncc2c(=O)[n-]1 ZINC000225736975 521920223 /nfs/dbraw/zinc/92/02/23/521920223.db2.gz IATYKZIZOKXDFT-UHFFFAOYSA-N -1 3 204.185 0.710 40 0 BCABHM CC[C@@H](C)[C@H](NC(=O)[C@@H](N)CC(C)C)C(=O)[O-] ZINC000001589383 342704588 /nfs/dbraw/zinc/70/45/88/342704588.db2.gz AZLASBBHHSLQDB-UTLUCORTSA-N -1 3 244.335 0.975 40 0 endogenous,in-vitro BCABHM N[C@@H](Cc1ccccc1)C(=O)NCCC(=O)[O-] ZINC000002384842 342719524 /nfs/dbraw/zinc/71/95/24/342719524.db2.gz DJOQXEVNENIIIV-JTQLQIEISA-N -1 3 236.271 0.147 40 0 in-vitro BCABHM Cc1ccc2[n-]cc(C(=O)NCCO)c(=O)c2c1 ZINC000035289329 342769031 /nfs/dbraw/zinc/76/90/31/342769031.db2.gz RMFHKOFJXRVCTP-UHFFFAOYSA-N -1 3 246.266 0.559 40 0 BCABHM CC(C)CCc1c(O)[nH]c(=S)[n-]c1=O ZINC000018204264 342934933 /nfs/dbraw/zinc/93/49/33/342934933.db2.gz STSXPMBDBFYHQC-UHFFFAOYSA-N -1 3 214.290 0.981 40 0 BCABHM N[C@]1(C(=O)[O-])CCOc2ccc(F)cc21 ZINC000036142170 343310301 /nfs/dbraw/zinc/31/03/01/343310301.db2.gz FATKFOJBJPZZED-SNVBAGLBSA-N -1 3 211.192 0.847 40 0 BCABHM CC(C)(C)NC(=O)CN1CCC[C@H](C(=O)[O-])C1 ZINC000032100240 343779746 /nfs/dbraw/zinc/77/97/46/343779746.db2.gz GHEZZZDIOUUZJS-VIFPVBQESA-N -1 3 242.319 0.698 40 0 BCABHM CCC[N-]S(=O)(=O)c1cnc(N)s1 ZINC000149379704 343788741 /nfs/dbraw/zinc/78/87/41/343788741.db2.gz MQJYSZPPZSMRAN-UHFFFAOYSA-N -1 3 221.307 0.414 40 0 BCABHM CC[C@H](C(=O)[O-])N1C[C@@H](OC)[C@@H](OC)C1 ZINC000233894962 343794354 /nfs/dbraw/zinc/79/43/54/343794354.db2.gz CYRIWKUPYGYOBH-HLTSFMKQSA-N -1 3 217.265 0.195 40 0 BCABHM O=c1cc(-c2cncc(F)c2)[nH]c(=O)[n-]1 ZINC000236270156 343795667 /nfs/dbraw/zinc/79/56/67/343795667.db2.gz AHGNDWGNCOSJSX-UHFFFAOYSA-N -1 3 207.164 0.264 40 0 BCABHM CCO[C@@H]1CN([C@H](CC)C(=O)[O-])C[C@H]1OCC ZINC000409431731 343822316 /nfs/dbraw/zinc/82/23/16/343822316.db2.gz KDWVZOSTSQKEDC-GMTAPVOTSA-N -1 3 245.319 0.975 40 0 BCABHM CCO[C@@H]1CN([C@@H](CC)C(=O)[O-])C[C@H]1OCC ZINC000409431732 343822409 /nfs/dbraw/zinc/82/24/09/343822409.db2.gz KDWVZOSTSQKEDC-HBNTYKKESA-N -1 3 245.319 0.975 40 0 BCABHM CCOC(=O)c1cn[n-]c1O[C@H]1CCOC1 ZINC000409430834 343809025 /nfs/dbraw/zinc/80/90/25/343809025.db2.gz HXJXDZJPTHZSJT-ZETCQYMHSA-N -1 3 226.232 0.754 40 0 BCABHM CCOC(=O)c1c[n-]nc1O[C@H]1CCOC1 ZINC000409430834 343809027 /nfs/dbraw/zinc/80/90/27/343809027.db2.gz HXJXDZJPTHZSJT-ZETCQYMHSA-N -1 3 226.232 0.754 40 0 BCABHM CO[C@@]1(C(F)(F)F)CCN(CC(=O)[O-])C1 ZINC000409433030 343828439 /nfs/dbraw/zinc/82/84/39/343828439.db2.gz MFQQXZYSWOSKFU-ZETCQYMHSA-N -1 3 227.182 0.724 40 0 BCABHM CC(C)(C)OC(=O)N1CCN[C@@H](C(=O)[O-])CC1 ZINC000040448689 343943529 /nfs/dbraw/zinc/94/35/29/343943529.db2.gz OUSYNRPMPAVSRQ-MRVPVSSYSA-N -1 3 244.291 0.670 40 0 BCABHM CCN(CC)C(=O)CN1CC[C@H](C(=O)[O-])C1 ZINC000062134276 344482817 /nfs/dbraw/zinc/48/28/17/344482817.db2.gz XAAYBDKMGURMAX-VIFPVBQESA-N -1 3 228.292 0.261 40 0 BCABHM O=c1cc(-c2ccccc2F)[nH]c(=O)[n-]1 ZINC000084123034 345922179 /nfs/dbraw/zinc/92/21/79/345922179.db2.gz NLHLNQIUTXAYPG-UHFFFAOYSA-N -1 3 206.176 0.869 40 0 BCABHM Cc1ccc(C[C@@H](N)c2nn[n-]n2)cc1 ZINC000006487146 346650187 /nfs/dbraw/zinc/65/01/87/346650187.db2.gz WXWPRODOKGWEJQ-SECBINFHSA-N -1 3 203.249 0.751 40 0 BCABHM Cc1ccc(C[C@@H](N)c2nnn[n-]2)cc1 ZINC000006487146 346650188 /nfs/dbraw/zinc/65/01/88/346650188.db2.gz WXWPRODOKGWEJQ-SECBINFHSA-N -1 3 203.249 0.751 40 0 BCABHM CC(C)(C)OC(=O)NCc1cnc[n-]c1=O ZINC000038579738 348714307 /nfs/dbraw/zinc/71/43/07/348714307.db2.gz QFURUNLQAUWNOI-UHFFFAOYSA-N -1 3 225.248 0.795 40 0 BCABHM O=C([O-])CCN1CCC(O)(C(F)(F)F)CC1 ZINC000304528136 352733578 /nfs/dbraw/zinc/73/35/78/352733578.db2.gz GIKZARMMPLSMSF-UHFFFAOYSA-N -1 3 241.209 0.850 40 0 BCABHM CC(=O)N1CCC[C@H](c2nc(C)cc(=O)[n-]2)C1 ZINC000072381432 188132071 /nfs/dbraw/zinc/13/20/71/188132071.db2.gz HLURLKYZTBFJGG-JTQLQIEISA-N -1 3 235.287 0.804 40 0 BCABHM COc1ccc(C[C@H]2NC(=O)[N-]C2=O)cc1 ZINC000002048548 188159559 /nfs/dbraw/zinc/15/95/59/188159559.db2.gz GSZKVZIUICNVHR-SECBINFHSA-N -1 3 220.228 0.446 40 0 BCABHM Nc1nc(Cc2ccccc2)cc(=O)[n-]1 ZINC000008617579 355711919 /nfs/dbraw/zinc/71/19/19/355711919.db2.gz ICVOELCHCKJETJ-UHFFFAOYSA-N -1 3 201.229 0.943 40 0 BCABHM O=c1[n-]cnc2c1ncn2[C@@H]1CCCO1 ZINC000017324148 182979162 /nfs/dbraw/zinc/97/91/62/182979162.db2.gz JBXHFRZBULGPSC-LURJTMIESA-N -1 3 206.205 0.429 40 0 BCABHM CCCN1C[C@H](c2cc(=O)[n-]cn2)CC1=O ZINC000096528978 169211532 /nfs/dbraw/zinc/21/15/32/169211532.db2.gz VOZFEFOAJAELTL-MRVPVSSYSA-N -1 3 221.260 0.496 40 0 BCABHM CCC[N-]S(=O)(=O)c1c(C)noc1C ZINC000007376523 169272353 /nfs/dbraw/zinc/27/23/53/169272353.db2.gz GOSHRWXFMYLGAG-UHFFFAOYSA-N -1 3 218.278 0.980 40 0 BCABHM CCCNc1ncc(CNCCC(=O)[O-])cn1 ZINC000062717733 169296593 /nfs/dbraw/zinc/29/65/93/169296593.db2.gz NNLNIFRFGLFGPP-UHFFFAOYSA-N -1 3 238.291 0.863 40 0 BCABHM O=c1[n-]c2c(c(=O)n1-c1ccccc1)CCO2 ZINC000001703716 383925352 /nfs/dbraw/zinc/92/53/52/383925352.db2.gz NLVMMANVQIFKKM-UHFFFAOYSA-N -1 3 230.223 0.461 40 0 BCABHM FC(F)C(F)(F)n1cc(-c2nnn[n-]2)cn1 ZINC000070450784 384107551 /nfs/dbraw/zinc/10/75/51/384107551.db2.gz JMUUHMLWHHFCTE-UHFFFAOYSA-N -1 3 236.132 0.878 40 0 BCABHM FC(F)C(F)(F)n1cc(-c2nn[n-]n2)cn1 ZINC000070450784 384107553 /nfs/dbraw/zinc/10/75/53/384107553.db2.gz JMUUHMLWHHFCTE-UHFFFAOYSA-N -1 3 236.132 0.878 40 0 BCABHM Cc1noc(C)c1S(=O)(=O)[N-]CCN(C)C ZINC000007612688 384183106 /nfs/dbraw/zinc/18/31/06/384183106.db2.gz NPNHUAVKSPBULM-UHFFFAOYSA-N -1 3 247.320 0.131 40 0 BCABHM COC(=O)C(C)(C)c1nc(C)cc(=O)[n-]1 ZINC000078404155 384442994 /nfs/dbraw/zinc/44/29/94/384442994.db2.gz GEBCZHGHIUXNEZ-UHFFFAOYSA-N -1 3 210.233 0.529 40 0 BCABHM C=CS(=O)(=O)C([O-])(CC)S(=O)(=O)C=C ZINC000021299902 384662224 /nfs/dbraw/zinc/66/22/24/384662224.db2.gz YXLICTPAPGYOJC-UHFFFAOYSA-N -1 3 240.302 0.159 40 0 BCABHM CNc1ncc(CNCCC(=O)[O-])cn1 ZINC000062717501 385032199 /nfs/dbraw/zinc/03/21/99/385032199.db2.gz BVNMWOODPVFCDD-UHFFFAOYSA-N -1 3 210.237 0.083 40 0 BCABHM CN(CCO)c1nc(C2CCCC2)cc(=O)[n-]1 ZINC000072226207 385124548 /nfs/dbraw/zinc/12/45/48/385124548.db2.gz RRHKDBSFBCGZCX-UHFFFAOYSA-N -1 3 237.303 0.856 40 0 BCABHM C[C@@H]1CNc2nc(N(C)C)[n-]c(=O)c2C1 ZINC000096517525 385255128 /nfs/dbraw/zinc/25/51/28/385255128.db2.gz WQMGBURRRWPTNW-LURJTMIESA-N -1 3 208.265 0.440 40 0 BCABHM CC1CCN(c2nc3c(c(=O)[n-]2)CNCC3)CC1 ZINC000096516462 385259559 /nfs/dbraw/zinc/25/95/59/385259559.db2.gz BGEMIKLLTYZBNI-UHFFFAOYSA-N -1 3 248.330 0.652 40 0 BCABHM CCCc1nc([C@@H]2CC(=O)N(C)C2)cc(=O)[n-]1 ZINC000096528970 385277097 /nfs/dbraw/zinc/27/70/97/385277097.db2.gz MOYYIDXYHNIEIY-MRVPVSSYSA-N -1 3 235.287 0.668 40 0 BCABHM [NH3+]C[C@@H](Cc1ccc(O)cc1)P(=O)([O-])[O-] ZINC000031716068 385328540 /nfs/dbraw/zinc/32/85/40/385328540.db2.gz VEHRQPHSYMXVRM-SECBINFHSA-N -1 3 231.188 0.440 40 0 BCABHM O=S(=O)([N-]C[C@H]1CO1)c1cccs1 ZINC000095097006 385394301 /nfs/dbraw/zinc/39/43/01/385394301.db2.gz IATYBRSMMVGMBR-LURJTMIESA-N -1 3 219.287 0.425 40 0 BCABHM C[C@](N)(C(=O)[O-])c1ccc2c(c1)OCCO2 ZINC000019479126 385514563 /nfs/dbraw/zinc/51/45/63/385514563.db2.gz IHJQJGGWMGBVEI-LLVKDONJSA-N -1 3 223.228 0.716 40 0 BCABHM COCCNCc1cccc(OCC(=O)[O-])c1 ZINC000062717075 385711779 /nfs/dbraw/zinc/71/17/79/385711779.db2.gz TYPKCXZPPQRMTM-UHFFFAOYSA-N -1 3 239.271 0.886 40 0 BCABHM O=C([O-])CNCc1cnc(Cl)s1 ZINC000043220218 388610005 /nfs/dbraw/zinc/61/00/05/388610005.db2.gz JXXIGZLDDAPRLJ-UHFFFAOYSA-N -1 3 206.654 0.971 40 0 BCABHM CCNc1ncc(CN[C@@H](C)C(=O)[O-])cn1 ZINC000062717589 388656063 /nfs/dbraw/zinc/65/60/63/388656063.db2.gz QGIWXWLVMDBECM-ZETCQYMHSA-N -1 3 224.264 0.471 40 0 BCABHM Nc1nc(N2CCCCC2)nc2c1C(=O)C(=O)[N-]2 ZINC000013637630 132322080 /nfs/dbraw/zinc/32/20/80/132322080.db2.gz OQLXORWMAQRCIT-UHFFFAOYSA-N -1 3 247.258 0.184 40 0 BCABHM CCOC(=O)c1c2n(c(=O)cc1[O-])CCC2 ZINC000100046185 170289239 /nfs/dbraw/zinc/28/92/39/170289239.db2.gz NWSKLPDPUFBJDU-UHFFFAOYSA-N -1 3 223.228 0.677 40 0 BCABHM CCOC(=S)[N-][C@H]1C=CS(=O)(=O)C1 ZINC000040166630 170311972 /nfs/dbraw/zinc/31/19/72/170311972.db2.gz VNKUVTRNIIHHJR-LURJTMIESA-N -1 3 221.303 0.208 40 0 BCABHM CCc1nc([C@H]2CC(=O)N(C)C2)cc(=O)[n-]1 ZINC000096528964 172007202 /nfs/dbraw/zinc/00/72/02/172007202.db2.gz ACAZNXLGKKOUFG-ZETCQYMHSA-N -1 3 221.260 0.278 40 0 BCABHM CCc1ncc(CNCCC(=O)[O-])cn1 ZINC000218771673 172019667 /nfs/dbraw/zinc/01/96/67/172019667.db2.gz UYCXAGJIGXDWQK-UHFFFAOYSA-N -1 3 209.249 0.603 40 0 BCABHM CN1CCC(n2nccc(C(=O)[O-])c2=O)CC1 ZINC000095097640 173002032 /nfs/dbraw/zinc/00/20/32/173002032.db2.gz KSWXFUCORDSWSG-UHFFFAOYSA-N -1 3 237.259 0.208 40 0 BCABHM CN1CCC[C@@H](n2cc(C(=O)[O-])nn2)C1 ZINC000096516272 173022180 /nfs/dbraw/zinc/02/21/80/173022180.db2.gz UABAAXDHUYFFGT-SSDOTTSWSA-N -1 3 210.237 0.243 40 0 BCABHM COCCNCc1ccc(OCC(=O)[O-])cc1 ZINC000062716809 174335683 /nfs/dbraw/zinc/33/56/83/174335683.db2.gz LUROTPDFFSEJPD-UHFFFAOYSA-N -1 3 239.271 0.886 40 0 BCABHM COc1cc([C@H](N)C(=O)[O-])cc2c1OCO2 ZINC000126439914 175016727 /nfs/dbraw/zinc/01/67/27/175016727.db2.gz VQHVZGBEUKDPDQ-QMMMGPOBSA-N -1 3 225.200 0.508 40 0 BCABHM COc1cc([C@H](N)CC(=O)[O-])c(OC)o1 ZINC000090555826 175016741 /nfs/dbraw/zinc/01/67/41/175016741.db2.gz OIBCXDPEOWMFKU-ZCFIWIBFSA-N -1 3 215.205 0.771 40 0 BCABHM COC(=O)c1cc2cnccc2c(=O)[n-]1 ZINC000225736903 521920453 /nfs/dbraw/zinc/92/04/53/521920453.db2.gz LKQGGJCEWYPTIX-UHFFFAOYSA-N -1 3 204.185 0.710 40 0 BCABHM CC[C@H](C)[C@@H](N)C(=O)N[C@H](CC(C)C)C(=O)[O-] ZINC000043561942 574414843 /nfs/dbraw/zinc/41/48/43/574414843.db2.gz JWBXCSQZLLIOCI-IVZWLZJFSA-N -1 3 244.335 0.975 40 0 endogenous,in-vitro BCABHM