smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccccc1[C@@H](C)C(=O)[O-] 401336 532962554 /nfs/dbraw/zinc/96/25/54/532962554.db2.gz NUSLQDOXLCYVTQ-SSDOTTSWSA-N -1 0 180.203 1.883 50 0 in-vitro ADAARM O=C([O-])C(=O)CC1CCCCC1 51689950 534480413 /nfs/dbraw/zinc/48/04/13/534480413.db2.gz ZKQKNYMCJALGFK-UHFFFAOYSA-N -1 0 170.208 1.611 50 0 in-vitro ADAARM O=C([O-])Cc1c[nH]c2ccc(F)cc12 402910 534505987 /nfs/dbraw/zinc/50/59/87/534505987.db2.gz GWLLOJBOPVNWNF-UHFFFAOYSA-N -1 0 193.177 1.934 50 0 in-vitro ADAARM CN1CCOc2c(C(=O)[O-])cccc21 39148396 536446359 /nfs/dbraw/zinc/44/63/59/536446359.db2.gz LOMBTNSVSZTUDK-UHFFFAOYSA-N -1 0 193.202 1.213 50 0 ADAARM CN1CCOc2cc(C(=O)[O-])ccc21 4271792 536446639 /nfs/dbraw/zinc/44/66/39/536446639.db2.gz XWYHWMDBIRZPFG-UHFFFAOYSA-N -1 0 193.202 1.213 50 0 in-vitro ADAARM CO[C@@H](C(=O)[O-])C1CCCCC1 107163749 536856140 /nfs/dbraw/zinc/85/61/40/536856140.db2.gz GXQRZUWJYFTHSP-MRVPVSSYSA-N -1 0 172.224 1.666 50 0 in-vitro ADAARM CCNc1ccc(CC(=O)[O-])cc1N 675067735 537779435 /nfs/dbraw/zinc/77/94/35/537779435.db2.gz LZBSBCQJJPZHNC-UHFFFAOYSA-N -1 0 194.234 1.328 50 0 ADAARM O=C([O-])c1ncc(-c2ccco2)cn1 675069372 537782239 /nfs/dbraw/zinc/78/22/39/537782239.db2.gz GMDAEKPVLIUDOF-UHFFFAOYSA-N -1 0 190.158 1.435 50 0 ADAARM Cc1onc(-c2c[nH]cn2)c1C(=O)[O-] 20440871 537784297 /nfs/dbraw/zinc/78/42/97/537784297.db2.gz VTXGROOTOFLZFA-UHFFFAOYSA-N -1 0 193.162 1.071 50 0 ADAARM Cc1cn2c(C(=O)[O-])c(C)nc2s1 31974113 537788303 /nfs/dbraw/zinc/78/83/03/537788303.db2.gz JUQYMQVGKKHMJT-UHFFFAOYSA-N -1 0 196.231 1.711 50 0 ADAARM CC(=O)Nc1cccc([S@@](=O)[O-])c1 34204785 537791972 /nfs/dbraw/zinc/79/19/72/537791972.db2.gz HBUAIXDXPSIRKK-UHFFFAOYSA-N -1 0 199.231 1.226 50 0 ADAARM CCc1ccccc1[S@@](=O)[O-] 34257277 537792728 /nfs/dbraw/zinc/79/27/28/537792728.db2.gz BAYXLVMXINVZPT-UHFFFAOYSA-N -1 0 170.233 1.830 50 0 ADAARM CN(C)c1ccc(C=O)c(C(=O)[O-])c1 34365076 537792741 /nfs/dbraw/zinc/79/27/41/537792741.db2.gz YWJUTRXVJZULSY-UHFFFAOYSA-N -1 0 193.202 1.263 50 0 ADAARM C=CCCc1ccc(C(=O)[O-])c(=O)[nH]1 34568331 537793853 /nfs/dbraw/zinc/79/38/53/537793853.db2.gz MYVZEVHZIPBPCH-UHFFFAOYSA-N -1 0 193.202 1.192 50 0 ADAARM Cc1nc(C)c([S@@](=O)[O-])s1 34183781 537793804 /nfs/dbraw/zinc/79/38/04/537793804.db2.gz ZJIOYHFGYYEWCN-UHFFFAOYSA-N -1 0 177.250 1.341 50 0 ADAARM O=S([O-])C1CCCC1 34235849 537793953 /nfs/dbraw/zinc/79/39/53/537793953.db2.gz PFZBFZUSXAKPDR-UHFFFAOYSA-N -1 0 134.200 1.151 50 0 ADAARM C[C@@H]1C[C@@H]2C[C@@H]2C[C@@H]1C(=O)[O-] 685944074 537812128 /nfs/dbraw/zinc/81/21/28/537812128.db2.gz DNAZUAVTUMONLH-XUTVFYLZSA-N -1 0 154.209 1.753 50 0 ADAARM CC12CCC(C(=O)[O-])(CC1)CO2 685944356 537812434 /nfs/dbraw/zinc/81/24/34/537812434.db2.gz MYLAKWNKOPJCKL-UHFFFAOYSA-N -1 0 170.208 1.420 50 0 ADAARM O=C([O-])C[C@@H](C(F)F)n1ccnc1 685944349 537812668 /nfs/dbraw/zinc/81/26/68/537812668.db2.gz JLQNYZVOGFPUEQ-YFKPBYRVSA-N -1 0 190.149 1.164 50 0 ADAARM O=Cc1c(O)ccc(F)c1C(=O)[O-] 685945528 537812869 /nfs/dbraw/zinc/81/28/69/537812869.db2.gz FLOZRVYJZHJLBZ-UHFFFAOYSA-N -1 0 184.122 1.042 50 0 ADAARM O=C([O-])C[C@@H](C(F)F)n1cccn1 685944364 537813288 /nfs/dbraw/zinc/81/32/88/537813288.db2.gz RCQIFUSKXQAHKA-YFKPBYRVSA-N -1 0 190.149 1.164 50 0 ADAARM O=Cc1c(F)ccc(F)c1C(=O)[O-] 685945597 537813603 /nfs/dbraw/zinc/81/36/03/537813603.db2.gz RBLPZDFPVHBWMK-UHFFFAOYSA-N -1 0 186.113 1.476 50 0 ADAARM O=C([O-])C[C@H](C(F)F)n1ccnc1 685944344 537813924 /nfs/dbraw/zinc/81/39/24/537813924.db2.gz JLQNYZVOGFPUEQ-RXMQYKEDSA-N -1 0 190.149 1.164 50 0 ADAARM O=C([O-])C[C@H](C(F)F)n1cccn1 685944363 537814180 /nfs/dbraw/zinc/81/41/80/537814180.db2.gz RCQIFUSKXQAHKA-RXMQYKEDSA-N -1 0 190.149 1.164 50 0 ADAARM C[C@@H]1C[C@@H]2C[C@@H]2C[C@H]1C(=O)[O-] 685944073 537814563 /nfs/dbraw/zinc/81/45/63/537814563.db2.gz DNAZUAVTUMONLH-WCTZXXKLSA-N -1 0 154.209 1.753 50 0 ADAARM Cc1cc(CCC(=O)[O-])on1 38810027 537830487 /nfs/dbraw/zinc/83/04/87/537830487.db2.gz MWZIPSOUAUOKRJ-UHFFFAOYSA-N -1 0 155.153 1.000 50 0 ADAARM CCOc1occ(CC)c1C(=O)[O-] 43198790 537848297 /nfs/dbraw/zinc/84/82/97/537848297.db2.gz PCXVZVISJROVBK-UHFFFAOYSA-N -1 0 184.191 1.939 50 0 ADAARM Cc1cc([S@@](=O)[O-])ccc1F 71496775 537865688 /nfs/dbraw/zinc/86/56/88/537865688.db2.gz VNCZLKAVYLSGDX-UHFFFAOYSA-N -1 0 174.196 1.715 50 0 ADAARM Cc1cccc2c1NCC[C@H]2C(=O)[O-] 71482075 537866326 /nfs/dbraw/zinc/86/63/26/537866326.db2.gz HSPNNHDKBJINIT-SECBINFHSA-N -1 0 191.230 1.979 50 0 ADAARM O=C([O-])Cc1cc(C2CC2)on1 74336874 537868863 /nfs/dbraw/zinc/86/88/63/537868863.db2.gz BHBXFEXSJWIJKJ-UHFFFAOYSA-N -1 0 167.164 1.179 50 0 ADAARM Cc1cccc2c1NCC[C@@H]2C(=O)[O-] 71482074 537869103 /nfs/dbraw/zinc/86/91/03/537869103.db2.gz HSPNNHDKBJINIT-VIFPVBQESA-N -1 0 191.230 1.979 50 0 ADAARM COC(=O)C=C([O-])c1cc(C)oc1C 75087131 537870114 /nfs/dbraw/zinc/87/01/14/537870114.db2.gz JGYRNOKGPXYAGS-UHFFFAOYSA-N -1 0 196.202 1.642 50 0 ADAARM O=c1cc([O-])c2cccc(F)c2o1 75883111 537870473 /nfs/dbraw/zinc/87/04/73/537870473.db2.gz UYVYIMMEGYCYME-UHFFFAOYSA-N -1 0 180.134 1.638 50 0 ADAARM CC(C)CC1(C(=O)[O-])COC1 76593055 537871536 /nfs/dbraw/zinc/87/15/36/537871536.db2.gz CVFPYLOKDVVBKE-UHFFFAOYSA-N -1 0 158.197 1.134 50 0 ADAARM COC(=O)C=C([O-])c1ccoc1C 75085976 537873677 /nfs/dbraw/zinc/87/36/77/537873677.db2.gz PEOGTLHFEVQNMZ-UHFFFAOYSA-N -1 0 182.175 1.334 50 0 ADAARM CCC[C@@H](C)S(=O)[O-] 78809385 537874604 /nfs/dbraw/zinc/87/46/04/537874604.db2.gz JQYIYGSXMTVKED-RXMQYKEDSA-N -1 0 136.216 1.397 50 0 ADAARM CCC[C@H](C)S(=O)[O-] 78809389 537875827 /nfs/dbraw/zinc/87/58/27/537875827.db2.gz JQYIYGSXMTVKED-YFKPBYRVSA-N -1 0 136.216 1.397 50 0 ADAARM CC[C@H](C(=O)[O-])C1CC1 78749636 537877177 /nfs/dbraw/zinc/87/71/77/537877177.db2.gz QLFDDCZACQAHKS-LURJTMIESA-N -1 0 128.171 1.507 50 0 ADAARM CC[C@@H](C(=O)[O-])C1CC1 78749639 537877265 /nfs/dbraw/zinc/87/72/65/537877265.db2.gz QLFDDCZACQAHKS-ZCFIWIBFSA-N -1 0 128.171 1.507 50 0 ADAARM C[C@H](C(=O)[O-])C1CCSCC1 82399297 537880258 /nfs/dbraw/zinc/88/02/58/537880258.db2.gz ZFHPYBUZJJQABY-LURJTMIESA-N -1 0 174.265 1.850 50 0 ADAARM CC[C@H](C(=O)[O-])[C@@H]1CCSC1 82399293 537881721 /nfs/dbraw/zinc/88/17/21/537881721.db2.gz HUXYFEFMMQIJGP-RQJHMYQMSA-N -1 0 174.265 1.850 50 0 ADAARM CC[C@H](C(=O)[O-])[C@H]1CCSC1 82399295 537881802 /nfs/dbraw/zinc/88/18/02/537881802.db2.gz HUXYFEFMMQIJGP-BQBZGAKWSA-N -1 0 174.265 1.850 50 0 ADAARM CC[C@@H](C(=O)[O-])[C@@H]1CCSC1 82399294 537882376 /nfs/dbraw/zinc/88/23/76/537882376.db2.gz HUXYFEFMMQIJGP-RNFRBKRXSA-N -1 0 174.265 1.850 50 0 ADAARM CC[C@@H](C(=O)[O-])[C@H]1CCSC1 82399296 537882763 /nfs/dbraw/zinc/88/27/63/537882763.db2.gz HUXYFEFMMQIJGP-NKWVEPMBSA-N -1 0 174.265 1.850 50 0 ADAARM O=[S@@]([O-])c1ccc2c(c1)CCC2 82529737 537883905 /nfs/dbraw/zinc/88/39/05/537883905.db2.gz RWHKVOXOPYFKNM-UHFFFAOYSA-N -1 0 182.244 1.756 50 0 ADAARM CC[C@@H](C)c1ncc(C(=O)[O-])cn1 82562902 537884434 /nfs/dbraw/zinc/88/44/34/537884434.db2.gz FIYXRKJANKJGFU-ZCFIWIBFSA-N -1 0 180.207 1.688 50 0 ADAARM CC[C@H](C)c1ncc(C(=O)[O-])cn1 82562903 537884695 /nfs/dbraw/zinc/88/46/95/537884695.db2.gz FIYXRKJANKJGFU-LURJTMIESA-N -1 0 180.207 1.688 50 0 ADAARM CC[C@@H](CC(=O)[O-])C1CC1 82839034 537889060 /nfs/dbraw/zinc/88/90/60/537889060.db2.gz SBEZEGHEYTZTMU-LURJTMIESA-N -1 0 142.198 1.897 50 0 ADAARM C[C@H](C(=O)[O-])[C@@H]1CCSC1 82850224 537889197 /nfs/dbraw/zinc/88/91/97/537889197.db2.gz ZGZSXVRLQNAKIE-NTSWFWBYSA-N -1 0 160.238 1.460 50 0 ADAARM CC[C@H](CC(=O)[O-])C1CC1 82839036 537889481 /nfs/dbraw/zinc/88/94/81/537889481.db2.gz SBEZEGHEYTZTMU-ZCFIWIBFSA-N -1 0 142.198 1.897 50 0 ADAARM C[C@H](C(=O)[O-])[C@H]1CCSC1 82850226 537889642 /nfs/dbraw/zinc/88/96/42/537889642.db2.gz ZGZSXVRLQNAKIE-WDSKDSINSA-N -1 0 160.238 1.460 50 0 ADAARM Cc1cc(F)c(C(=O)[O-])cc1N 83137578 537895196 /nfs/dbraw/zinc/89/51/96/537895196.db2.gz XKFQESCOAFBXJW-UHFFFAOYSA-N -1 0 169.155 1.415 50 0 ADAARM CCOc1ccc(CC(=O)[O-])cc1N 84902131 537911435 /nfs/dbraw/zinc/91/14/35/537911435.db2.gz NBMJXUNERODZKU-UHFFFAOYSA-N -1 0 195.218 1.295 50 0 ADAARM CCCC(=O)Nc1ncc(C(=O)[O-])o1 725256557 537922296 /nfs/dbraw/zinc/92/22/96/537922296.db2.gz UKUMNKNRVLDHHE-UHFFFAOYSA-N -1 0 198.178 1.111 50 0 ADAARM CC[C@H](C(=O)[O-])[C@@H]1CCOC1 86338692 537929936 /nfs/dbraw/zinc/92/99/36/537929936.db2.gz XVRKPIKYUDXWSN-RQJHMYQMSA-N -1 0 158.197 1.134 50 0 ADAARM CC[C@H](C(=O)[O-])[C@H]1CCOC1 86338696 537931270 /nfs/dbraw/zinc/93/12/70/537931270.db2.gz XVRKPIKYUDXWSN-BQBZGAKWSA-N -1 0 158.197 1.134 50 0 ADAARM CC[C@@H](C(=O)[O-])[C@@H]1CCOC1 86338694 537932147 /nfs/dbraw/zinc/93/21/47/537932147.db2.gz XVRKPIKYUDXWSN-RNFRBKRXSA-N -1 0 158.197 1.134 50 0 ADAARM CC(=O)C(C(=O)c1ccco1)=C(C)[O-] 87196399 537938455 /nfs/dbraw/zinc/93/84/55/537938455.db2.gz VEBSHWPLZFMTMR-UHFFFAOYSA-N -1 0 194.186 1.257 50 0 ADAARM C[C@@H]1CC[C@@H]([C@H](F)C(=O)[O-])C1 88157864 537940982 /nfs/dbraw/zinc/94/09/82/537940982.db2.gz JQTABXDOYGJXEH-QYNIQEEDSA-N -1 0 160.188 1.845 50 0 ADAARM CCCC([O-])=C(C(C)=O)C(C)=O 88324196 537941130 /nfs/dbraw/zinc/94/11/30/537941130.db2.gz DZOHRGFJPMYXHE-UHFFFAOYSA-N -1 0 170.208 1.150 50 0 ADAARM CC(=O)C(C(C)=O)=C([O-])C(C)C 88324193 537941501 /nfs/dbraw/zinc/94/15/01/537941501.db2.gz AOZFVYQWYNPVTQ-UHFFFAOYSA-N -1 0 170.208 1.006 50 0 ADAARM C[C@@H]1CC[C@H]([C@H](F)C(=O)[O-])C1 88157862 537942161 /nfs/dbraw/zinc/94/21/61/537942161.db2.gz JQTABXDOYGJXEH-VQVTYTSYSA-N -1 0 160.188 1.845 50 0 ADAARM O=C([O-])[C@@H](F)C1CCSCC1 88157818 537942595 /nfs/dbraw/zinc/94/25/95/537942595.db2.gz CZFLHSAGBDNAEP-LURJTMIESA-N -1 0 178.228 1.552 50 0 ADAARM CC(=O)C(C(C)=O)=C([O-])C(C)(C)C 88324189 537942654 /nfs/dbraw/zinc/94/26/54/537942654.db2.gz MANSYHRERLKMKI-UHFFFAOYSA-N -1 0 184.235 1.396 50 0 ADAARM O=C([O-])[C@H](F)C1CCSCC1 88157819 537943099 /nfs/dbraw/zinc/94/30/99/537943099.db2.gz CZFLHSAGBDNAEP-ZCFIWIBFSA-N -1 0 178.228 1.552 50 0 ADAARM CC(=O)c1cccc([S@@](=O)[O-])c1 88265343 537944097 /nfs/dbraw/zinc/94/40/97/537944097.db2.gz DWINXQTVRUNOAX-UHFFFAOYSA-N -1 0 184.216 1.470 50 0 ADAARM Cc1[nH]c2ccc(N)cc2c1C(=O)[O-] 98101372 537944993 /nfs/dbraw/zinc/94/49/93/537944993.db2.gz NPSOJDZMQGRFFT-UHFFFAOYSA-N -1 0 190.202 1.757 50 0 ADAARM Cc1cnc(F)cc1C(=O)[O-] 95762027 537945993 /nfs/dbraw/zinc/94/59/93/537945993.db2.gz DSDTZXBKLGFIEZ-UHFFFAOYSA-N -1 0 155.128 1.227 50 0 ADAARM Cc1cc(=S)n2nc[n-]c2n1 102867099 537951646 /nfs/dbraw/zinc/95/16/46/537951646.db2.gz PXZIWZHJKNOLSE-UHFFFAOYSA-N -1 0 166.209 1.095 50 0 ADAARM COc1ccc(C=O)c([S-])c1 104098102 537952100 /nfs/dbraw/zinc/95/21/00/537952100.db2.gz WESJBCJEZBGYIZ-UHFFFAOYSA-N -1 0 168.217 1.796 50 0 ADAARM O=C([O-])C1C2(CC2)C12CC2 104717656 537955890 /nfs/dbraw/zinc/95/58/90/537955890.db2.gz ARGZJFVHDICEJO-UHFFFAOYSA-N -1 0 138.166 1.261 50 0 ADAARM CC(=O)C=C([O-])c1ccoc1C 107944275 537963338 /nfs/dbraw/zinc/96/33/38/537963338.db2.gz KDXPULLOHUMGAP-UHFFFAOYSA-N -1 0 166.176 1.750 50 0 ADAARM O=[S@]([O-])c1cc(F)c(F)cc1F 114597655 537967206 /nfs/dbraw/zinc/96/72/06/537967206.db2.gz KBCRAPFNQWNZPS-UHFFFAOYSA-N -1 0 196.149 1.685 50 0 ADAARM O=C([O-])c1c(F)cc(CO)cc1F 114058916 537968259 /nfs/dbraw/zinc/96/82/59/537968259.db2.gz SNTDYLMRIMBQKP-UHFFFAOYSA-N -1 0 188.129 1.155 50 0 ADAARM O=[S@]([O-])c1ccc(Cl)nc1 116245378 537970145 /nfs/dbraw/zinc/97/01/45/537970145.db2.gz XKLNBCWWGSOFEL-UHFFFAOYSA-N -1 0 177.612 1.316 50 0 ADAARM CC(=O)c1nn(C(C)C)cc1[O-] 115332434 537971487 /nfs/dbraw/zinc/97/14/87/537971487.db2.gz XUIVYMGEZZRKGG-UHFFFAOYSA-N -1 0 168.196 1.372 50 0 ADAARM CCc1nc2c(C(=O)[O-])ccnc2[nH]1 116813132 537971692 /nfs/dbraw/zinc/97/16/92/537971692.db2.gz XOKCNQPFTUEYPL-UHFFFAOYSA-N -1 0 191.190 1.219 50 0 ADAARM O=[S@@]([O-])Cc1cccc(F)c1 138785577 537989957 /nfs/dbraw/zinc/98/99/57/537989957.db2.gz BDHIEIJBAIYGBD-UHFFFAOYSA-N -1 0 174.196 1.547 50 0 ADAARM O=[S@@]([O-])Cc1noc2ccccc12 138383666 537991918 /nfs/dbraw/zinc/99/19/18/537991918.db2.gz SYWCCUGWOOOAQB-UHFFFAOYSA-N -1 0 197.215 1.550 50 0 ADAARM Cc1ccc(F)c([S@@](=O)[O-])c1 162610305 538074874 /nfs/dbraw/zinc/07/48/74/538074874.db2.gz BKICHJXEOPFSOK-UHFFFAOYSA-N -1 0 174.196 1.715 50 0 ADAARM Cc1ccc([S@@](=O)[O-])s1 162845252 538077300 /nfs/dbraw/zinc/07/73/00/538077300.db2.gz XWPGMJWBTMNDNI-UHFFFAOYSA-N -1 0 162.235 1.637 50 0 ADAARM Cc1ccsc1[S@@](=O)[O-] 162851202 538078831 /nfs/dbraw/zinc/07/88/31/538078831.db2.gz PQAGNPLOWQZKMZ-UHFFFAOYSA-N -1 0 162.235 1.637 50 0 ADAARM O=[S@@]([O-])Cc1ccc(F)cc1F 164653586 538147385 /nfs/dbraw/zinc/14/73/85/538147385.db2.gz OCPHKMKXOJQTHP-UHFFFAOYSA-N -1 0 192.186 1.687 50 0 ADAARM O=[S@@]([O-])c1ccc2c(c1)CCO2 165535550 538154185 /nfs/dbraw/zinc/15/41/85/538154185.db2.gz VPYWSCXWCVSJHC-UHFFFAOYSA-N -1 0 184.216 1.202 50 0 ADAARM O=[S@@]([O-])c1cccnc1Cl 166847166 538164744 /nfs/dbraw/zinc/16/47/44/538164744.db2.gz BNNXZRWFNRHDGH-UHFFFAOYSA-N -1 0 177.612 1.316 50 0 ADAARM CC(C)COc1nccc(C(=O)[O-])n1 211498515 538188434 /nfs/dbraw/zinc/18/84/34/538188434.db2.gz SNFCURDUMYPWAI-UHFFFAOYSA-N -1 0 196.206 1.210 50 0 ADAARM CC(C)Cc1cnc(C(=O)[O-])nc1 221289900 538194319 /nfs/dbraw/zinc/19/43/19/538194319.db2.gz MKCKCXYWYNHCHY-UHFFFAOYSA-N -1 0 180.207 1.373 50 0 ADAARM CN(C)c1ccc(C(=O)[O-])c(C=O)c1 238311372 538254411 /nfs/dbraw/zinc/25/44/11/538254411.db2.gz HDPALZUKWFZJAZ-UHFFFAOYSA-N -1 0 193.202 1.263 50 0 ADAARM CCC(CC)(CC(=O)[O-])NC(C)=O 388771758 538437345 /nfs/dbraw/zinc/43/73/45/538437345.db2.gz HCAUAQFEKNQNIU-UHFFFAOYSA-N -1 0 187.239 1.156 50 0 ADAARM O=C([O-])CCc1nc(C(F)F)no1 669372768 538442530 /nfs/dbraw/zinc/44/25/30/538442530.db2.gz YXCPSHFGOTVVCN-UHFFFAOYSA-N -1 0 192.121 1.024 50 0 ADAARM O=Cc1cccc(F)c1[S-] 669372627 538442587 /nfs/dbraw/zinc/44/25/87/538442587.db2.gz UPXQNANSYZKFOE-UHFFFAOYSA-N -1 0 156.181 1.927 50 0 ADAARM O=C([O-])C[C@@H]1CC[C@H](C2CC2)O1 675050831 538447524 /nfs/dbraw/zinc/44/75/24/538447524.db2.gz QKINABTWHHGBCW-JGVFFNPUSA-N -1 0 170.208 1.419 50 0 ADAARM O=C([O-])C[C@@H]1CC[C@@H](C2CC2)O1 675050833 538447675 /nfs/dbraw/zinc/44/76/75/538447675.db2.gz QKINABTWHHGBCW-YUMQZZPRSA-N -1 0 170.208 1.419 50 0 ADAARM O=C([O-])C[C@H]1CC[C@@H](C2CC2)O1 675050832 538447804 /nfs/dbraw/zinc/44/78/04/538447804.db2.gz QKINABTWHHGBCW-SFYZADRCSA-N -1 0 170.208 1.419 50 0 ADAARM Cc1onc(-c2ccc[nH]2)c1C(=O)[O-] 675057980 538449119 /nfs/dbraw/zinc/44/91/19/538449119.db2.gz TZLWBNRQPNCUJB-UHFFFAOYSA-N -1 0 192.174 1.676 50 0 ADAARM Cc1onc(-c2ncc[nH]2)c1C(=O)[O-] 675057840 538449349 /nfs/dbraw/zinc/44/93/49/538449349.db2.gz QTZPXMQUSDYSNP-UHFFFAOYSA-N -1 0 193.162 1.071 50 0 ADAARM Cc1csc([S@](=O)[O-])c1 675062107 538449808 /nfs/dbraw/zinc/44/98/08/538449808.db2.gz FFNVVILWTGULAU-UHFFFAOYSA-N -1 0 162.235 1.637 50 0 ADAARM O=[S@]([O-])c1ccnc(Cl)c1 675062325 538449892 /nfs/dbraw/zinc/44/98/92/538449892.db2.gz PSXGONPXLFPJEO-UHFFFAOYSA-N -1 0 177.612 1.316 50 0 ADAARM Cc1ccccc1C[S@](=O)[O-] 142219631 541305582 /nfs/dbraw/zinc/30/55/82/541305582.db2.gz DEHYDPKQLHKXOD-UHFFFAOYSA-N -1 0 170.233 1.717 50 0 ADAARM O=[S@@]([O-])c1cnccc1Cl 202651599 541315377 /nfs/dbraw/zinc/31/53/77/541315377.db2.gz NUPLNCSQIRUUKF-UHFFFAOYSA-N -1 0 177.612 1.316 50 0 ADAARM COc1ccc(C=O)cc1[S-] 215180369 541316623 /nfs/dbraw/zinc/31/66/23/541316623.db2.gz PHEBAUNEFRQSQA-UHFFFAOYSA-N -1 0 168.217 1.796 50 0 ADAARM O=[S@@]([O-])c1cccc2c1OCC2 219252461 541317676 /nfs/dbraw/zinc/31/76/76/541317676.db2.gz LDAYCMLDWCKWKU-UHFFFAOYSA-N -1 0 184.216 1.202 50 0 ADAARM Cc1cnc(Cl)c([S@](=O)[O-])c1 675060573 541351745 /nfs/dbraw/zinc/35/17/45/541351745.db2.gz DJCDFPDLHVTXHR-UHFFFAOYSA-N -1 0 191.639 1.624 50 0 ADAARM Cc1nc(Cl)sc1[S@](=O)[O-] 675060850 541351962 /nfs/dbraw/zinc/35/19/62/541351962.db2.gz KYCUQIRQKUJVFJ-UHFFFAOYSA-N -1 0 197.668 1.686 50 0 ADAARM CCn1nc(C)c([S@](=O)[O-])c1C 675060503 541352545 /nfs/dbraw/zinc/35/25/45/541352545.db2.gz AIIQXEBERLUEKQ-UHFFFAOYSA-N -1 0 188.252 1.100 50 0 ADAARM O=C([O-])CCC(=O)c1cccc(F)c1 2378664 956863837 /nfs/dbraw/zinc/86/38/37/956863837.db2.gz HHVYNFFVNGZSNG-UHFFFAOYSA-N -1 0 196.177 1.873 50 0 in-vitro ADAARM O=C([O-])C1CC(Nc2ccccc2)C1 259645493 757042887 /nfs/dbraw/zinc/04/28/87/757042887.db2.gz GWCQYTUYJSTWKA-UHFFFAOYSA-N -1 0 191.230 1.962 50 0 ADAARM CCO[P@@](=O)(CC)CC(=O)[O-] 301402 674076163 /nfs/dbraw/zinc/07/61/63/674076163.db2.gz IEMGQZIXPJTQID-NSHDSACASA-N -1 0 180.140 1.406 50 0 ADAARM O=C([O-])c1cc2c(Cl)cccn2n1 642771791 757261642 /nfs/dbraw/zinc/26/16/42/757261642.db2.gz DNDOADBFVQQSPT-UHFFFAOYSA-N -1 0 196.593 1.686 50 0 ADAARM CCC[C@@](C)(CC(=O)[O-])NC(C)=O 686807253 757312198 /nfs/dbraw/zinc/31/21/98/757312198.db2.gz RMQCNUFLRJTHKI-VIFPVBQESA-N -1 0 187.239 1.156 50 0 ADAARM CCC[C@](C)(CC(=O)[O-])NC(C)=O 686807252 757316272 /nfs/dbraw/zinc/31/62/72/757316272.db2.gz RMQCNUFLRJTHKI-SECBINFHSA-N -1 0 187.239 1.156 50 0 ADAARM CC[C@H](C(=O)[O-])n1ccc(C2CC2)n1 82877745 572161815 /nfs/dbraw/zinc/16/18/15/572161815.db2.gz TXKWDOJLDPPOHF-SECBINFHSA-N -1 0 194.234 1.796 50 0 ADAARM CCC(F)(F)[C@@H](F)C(=O)[O-] 116895812 572974804 /nfs/dbraw/zinc/97/48/04/572974804.db2.gz SCHYBEBGIKZSHL-VKHMYHEASA-N -1 0 156.103 1.454 50 0 ADAARM CCNC(=O)c1ccc(F)c(O)c1 238257740 573049948 /nfs/dbraw/zinc/04/99/48/573049948.db2.gz NVPUSUHFCDOGQF-UHFFFAOYSA-N -1 0 183.182 1.281 50 0 ADAARM O=C([O-])c1cc2c(O)cc(O)cc2[nH]1 104678059 573170884 /nfs/dbraw/zinc/17/08/84/573170884.db2.gz XTHOCVWYJAIEND-UHFFFAOYSA-N -1 0 193.158 1.277 50 0 ADAARM Cc1noc([C@@H]2[C@H](C(=O)[O-])C2(C)C)n1 82923612 573281089 /nfs/dbraw/zinc/28/10/89/573281089.db2.gz XHDZXKWUZYFTBS-NTSWFWBYSA-N -1 0 196.206 1.202 50 0 ADAARM CC(=O)N[C@@H](CC(=O)[O-])C(C)(C)C 136677985 571716490 /nfs/dbraw/zinc/71/64/90/571716490.db2.gz ZDHWPWVYGVILCY-ZETCQYMHSA-N -1 0 187.239 1.012 50 0 ADAARM CC[C@@H](C)[C@H](CC(=O)[O-])NC(C)=O 82502725 572036540 /nfs/dbraw/zinc/03/65/40/572036540.db2.gz QMDMHQJKJKZPSZ-SVRRBLITSA-N -1 0 187.239 1.012 50 0 ADAARM CCC(=O)[C@H]1CCCC[C@H]1C(=O)[O-] 135756851 573535576 /nfs/dbraw/zinc/53/55/76/573535576.db2.gz SYPZNRMJHWDYQA-JGVFFNPUSA-N -1 0 184.235 1.857 50 0 ADAARM CCC1CC(CC(=O)[O-])C1 104723451 573217131 /nfs/dbraw/zinc/21/71/31/573217131.db2.gz SAWFSRMTDRNBDR-UHFFFAOYSA-N -1 0 142.198 1.897 50 0 ADAARM O=C([O-])CCn1cnc2c1CCCC2 74246767 573290167 /nfs/dbraw/zinc/29/01/67/573290167.db2.gz OJPBKELHYUXLMM-UHFFFAOYSA-N -1 0 194.234 1.237 50 0 ADAARM C[C@H](C(=O)[O-])n1cnc2c1CCCC2 74246763 573290237 /nfs/dbraw/zinc/29/02/37/573290237.db2.gz XEBAAVJOLUNOHJ-SSDOTTSWSA-N -1 0 194.234 1.408 50 0 ADAARM C[C@@H](C(=O)[O-])n1cnc2c1CCCC2 74246762 573290105 /nfs/dbraw/zinc/29/01/05/573290105.db2.gz XEBAAVJOLUNOHJ-ZETCQYMHSA-N -1 0 194.234 1.408 50 0 ADAARM CC(C)C[C@@](C)(F)C(=O)[O-] 107273377 573461430 /nfs/dbraw/zinc/46/14/30/573461430.db2.gz JVVKJQGCFOTKAR-SSDOTTSWSA-N -1 0 148.177 1.845 50 0 ADAARM CC1(C)CCC[C@](O)(C(=O)[O-])CC1 83436696 573506907 /nfs/dbraw/zinc/50/69/07/573506907.db2.gz JKRCNUZDADSHOW-SNVBAGLBSA-N -1 0 186.251 1.792 50 0 ADAARM CC(C)c1c[nH]nc1C(=O)[O-] 75395070 573555896 /nfs/dbraw/zinc/55/58/96/573555896.db2.gz IAVSCLPENYZXLF-UHFFFAOYSA-N -1 0 154.169 1.231 50 0 ADAARM CC(C)c1cnn(C)c1C(=O)[O-] 75395026 573556248 /nfs/dbraw/zinc/55/62/48/573556248.db2.gz RGVYCGYGYFYFNT-UHFFFAOYSA-N -1 0 168.196 1.242 50 0 ADAARM O=C([O-])c1ccc2ccnn2c1 82404962 573621659 /nfs/dbraw/zinc/62/16/59/573621659.db2.gz SXVVFWMAODMGBM-UHFFFAOYSA-N -1 0 162.148 1.033 50 0 ADAARM O=C([O-])[C@H](O)C1CCCCCC1 83822788 573658273 /nfs/dbraw/zinc/65/82/73/573658273.db2.gz UJPXNCODVPXBRK-MRVPVSSYSA-N -1 0 172.224 1.402 50 0 ADAARM Cc1nn(C(C)(C)C)c(C)c1[O-] 83893151 573696617 /nfs/dbraw/zinc/69/66/17/573696617.db2.gz SOMLVRCMUNDKMD-UHFFFAOYSA-N -1 0 168.240 1.961 50 0 ADAARM O=Cc1cc(C(=O)[O-])ccc1Cl 75844170 573703812 /nfs/dbraw/zinc/70/38/12/573703812.db2.gz AMZDKMDHDIKPKK-UHFFFAOYSA-N -1 0 184.578 1.851 50 0 ADAARM O=C([O-])[C@@H](O)c1ccc(C2CC2)cc1 87012967 573738520 /nfs/dbraw/zinc/73/85/20/573738520.db2.gz UAINOSNYFXMBQO-JTQLQIEISA-N -1 0 192.214 1.682 50 0 ADAARM Cc1nc2c([nH]1)[C@@H](C(=O)[O-])CCC2 76089166 573764093 /nfs/dbraw/zinc/76/40/93/573764093.db2.gz HVPNECYOQDSLBF-LURJTMIESA-N -1 0 180.207 1.223 50 0 ADAARM CC(=O)c1cc(C(=O)[O-])cnc1C 84226807 573800019 /nfs/dbraw/zinc/80/00/19/573800019.db2.gz XLTSGXMXKZTJOJ-UHFFFAOYSA-N -1 0 179.175 1.291 50 0 ADAARM Cc1nc(Cl)nc(C)c1C(=O)[O-] 84325644 573827699 /nfs/dbraw/zinc/82/76/99/573827699.db2.gz DQQRWBWQSGWKNX-UHFFFAOYSA-N -1 0 186.598 1.445 50 0 ADAARM Cc1oc2c(F)ccc(F)c2c1[O-] 109220741 573827161 /nfs/dbraw/zinc/82/71/61/573827161.db2.gz QWWIKUMTBNBZEH-SCSAIBSYSA-N -1 0 184.141 1.928 50 0 ADAARM CCc1cn2c(C(=O)[O-])cccc2n1 84349973 573845973 /nfs/dbraw/zinc/84/59/73/573845973.db2.gz ZWUABBGEXVRJAL-UHFFFAOYSA-N -1 0 190.202 1.595 50 0 ADAARM O=C([O-])c1cccc2c1C(=O)CCN2 223683281 573864293 /nfs/dbraw/zinc/86/42/93/573864293.db2.gz LPWBLDPEQCXHBN-UHFFFAOYSA-N -1 0 191.186 1.383 50 0 ADAARM CC(=O)C=C([O-])c1cccc(F)c1 101819187 573879177 /nfs/dbraw/zinc/87/91/77/573879177.db2.gz OUDDNSOQILYSRP-UHFFFAOYSA-N -1 0 180.178 1.988 50 0 ADAARM C[C@H]1CC(OCC(=O)[O-])C[C@H](C)C1 84836767 573916673 /nfs/dbraw/zinc/91/66/73/573916673.db2.gz PFTRQZLPDWAFRW-HTQZYQBOSA-N -1 0 186.251 1.912 50 0 ADAARM Cc1c(C(=O)[O-])noc1C1CC1 87546453 573939724 /nfs/dbraw/zinc/93/97/24/573939724.db2.gz PLPLDTLQUQMPHY-UHFFFAOYSA-N -1 0 167.164 1.559 50 0 ADAARM CC1(C)CCC[C@@H](CC(=O)[O-])O1 238207931 573953274 /nfs/dbraw/zinc/95/32/74/573953274.db2.gz ABAWSZAUGYRCFD-ZETCQYMHSA-N -1 0 172.224 1.809 50 0 ADAARM C[C@H]1OC(C)(C)O[C@@]1(C)C(=O)[O-] 82113135 573989695 /nfs/dbraw/zinc/98/96/95/573989695.db2.gz UQNTZJDBGGGJQK-SVGQVSJJSA-N -1 0 174.196 1.001 50 0 ADAARM Cc1ccccc1Cc1nnn[n-]1 20077649 1423243542 /nfs/dbraw/zinc/24/35/42/1423243542.db2.gz ROUDATCUSWUKFQ-UHFFFAOYSA-N -1 0 174.207 1.099 50 0 in-vitro ADAARM C[C@@H](Cc1nnn[n-]1)c1ccccc1 95224457 1423323144 /nfs/dbraw/zinc/32/31/44/1423323144.db2.gz VVCAFMMTOVHSIU-QMMMGPOBSA-N -1 0 188.234 1.546 50 0 ADAARM Fc1cc(F)cc(-c2nn[n-]n2)c1 43387329 1423378163 /nfs/dbraw/zinc/37/81/63/1423378163.db2.gz TVOBSJMPOWTBNS-UHFFFAOYSA-N -1 0 182.133 1.145 50 0 ADAARM COc1ccc(-c2nn[n-]n2)cc1F 40350743 1423386358 /nfs/dbraw/zinc/38/63/58/1423386358.db2.gz TZVMKINXKIDFCM-UHFFFAOYSA-N -1 0 194.169 1.014 50 0 ADAARM Clc1cccc(-c2nn[n-]n2)c1 405091 1423421348 /nfs/dbraw/zinc/42/13/48/1423421348.db2.gz OLEWPGUJZBDDKJ-UHFFFAOYSA-N -1 0 180.598 1.520 50 0 in-vitro ADAARM C[C@H](Cc1nnn[n-]1)c1ccccc1 95224458 1423451458 /nfs/dbraw/zinc/45/14/58/1423451458.db2.gz VVCAFMMTOVHSIU-MRVPVSSYSA-N -1 0 188.234 1.546 50 0 ADAARM Nc1ccc(Cl)cc1-c1nn[n-]n1 34215943 1423479034 /nfs/dbraw/zinc/47/90/34/1423479034.db2.gz BUSUUPIMJLVUGH-UHFFFAOYSA-N -1 0 195.613 1.102 50 0 ADAARM Cc1cc(-c2nn[n-]n2)ccc1F 20074811 1423496193 /nfs/dbraw/zinc/49/61/93/1423496193.db2.gz BAEILIBQGFTITB-UHFFFAOYSA-N -1 0 178.170 1.314 50 0 in-vitro ADAARM c1ccc(C2(c3nnn[n-]3)CC2)cc1 62780145 1423498646 /nfs/dbraw/zinc/49/86/46/1423498646.db2.gz LFALLLIZNKUQMG-UHFFFAOYSA-N -1 0 186.218 1.280 50 0 ADAARM Cc1ccc(-c2nn[n-]n2)c(F)c1 51596180 1423521748 /nfs/dbraw/zinc/52/17/48/1423521748.db2.gz NYBYGGLPGACXIN-UHFFFAOYSA-N -1 0 178.170 1.314 50 0 ADAARM Nc1cccc(Cl)c1-c1nn[n-]n1 95218415 1423654482 /nfs/dbraw/zinc/65/44/82/1423654482.db2.gz SHJYLXWKHDXNMS-UHFFFAOYSA-N -1 0 195.613 1.102 50 0 ADAARM C1CCC(CCc2nn[n-]n2)CC1 95126417 1423655834 /nfs/dbraw/zinc/65/58/34/1423655834.db2.gz AXPLENZUPSMQSC-UHFFFAOYSA-N -1 0 180.255 1.713 50 0 ADAARM c1ccc2c(-c3nn[n-]n3)c[nH]c2c1 34587077 1423676765 /nfs/dbraw/zinc/67/67/65/1423676765.db2.gz GFGUGAXVWPVZFQ-UHFFFAOYSA-N -1 0 185.190 1.348 50 0 ADAARM Cc1cc(-c2nn[n-]n2)ccc1Cl 75172456 1423678765 /nfs/dbraw/zinc/67/87/65/1423678765.db2.gz ZUXHJWVZUVPRFT-UHFFFAOYSA-N -1 0 194.625 1.829 50 0 in-vitro ADAARM Cc1cc(Cl)ccc1-c1nn[n-]n1 32138424 1423697401 /nfs/dbraw/zinc/69/74/01/1423697401.db2.gz ANOKJHHNGIYETJ-UHFFFAOYSA-N -1 0 194.625 1.829 50 0 ADAARM Clc1ccc(-c2nn[n-]n2)cc1 12410520 1423715558 /nfs/dbraw/zinc/71/55/58/1423715558.db2.gz BGKOVWIBDZMJPN-UHFFFAOYSA-N -1 0 180.598 1.520 50 0 in-vitro ADAARM C(=Cc1nnn[n-]1)c1ccccc1 9339815 1423719099 /nfs/dbraw/zinc/71/90/99/1423719099.db2.gz UHYGCMNTYAEAHI-VOTSOKGWSA-N -1 0 172.191 1.370 50 0 in-vitro ADAARM Cc1ccc(Cl)cc1-c1nn[n-]n1 32138423 1423729085 /nfs/dbraw/zinc/72/90/85/1423729085.db2.gz ODAHRMPCXGTFKM-UHFFFAOYSA-N -1 0 194.625 1.829 50 0 ADAARM c1cnc2ccc(-c3nn[n-]n3)cc2c1 62801459 1423732095 /nfs/dbraw/zinc/73/20/95/1423732095.db2.gz QYCRJBHJHMRIOW-UHFFFAOYSA-N -1 0 197.201 1.415 50 0 ADAARM Nc1c(Cl)cccc1-c1nn[n-]n1 95218483 1423739364 /nfs/dbraw/zinc/73/93/64/1423739364.db2.gz QIMDCYFTGCRARW-UHFFFAOYSA-N -1 0 195.613 1.102 50 0 ADAARM CCCC(CCC)c1nn[n-]n1 33889508 1423764299 /nfs/dbraw/zinc/76/42/99/1423764299.db2.gz OYQZMQLGNFRLLJ-UHFFFAOYSA-N -1 0 168.244 1.884 50 0 ADAARM C1CCC(c2nn[n-]n2)CC1 389676 1423838316 /nfs/dbraw/zinc/83/83/16/1423838316.db2.gz KIHDBKOCKDPBTR-UHFFFAOYSA-N -1 0 152.201 1.247 50 0 in-vitro ADAARM Nc1cc(Cl)ccc1-c1nn[n-]n1 31351538 1423877036 /nfs/dbraw/zinc/87/70/36/1423877036.db2.gz KKTZHFZXGZLTLZ-UHFFFAOYSA-N -1 0 195.613 1.102 50 0 in-vitro ADAARM C1CC[C@@H](c2nn[n-]n2)SC1 87699626 1423916150 /nfs/dbraw/zinc/91/61/50/1423916150.db2.gz ZSAZNLMVDBKVCZ-YFKPBYRVSA-N -1 0 170.241 1.158 50 0 ADAARM Cc1ccc(C)c(Cc2nnn[n-]2)c1 49257057 1423976737 /nfs/dbraw/zinc/97/67/37/1423976737.db2.gz TXKGSUMWXHHYNB-UHFFFAOYSA-N -1 0 188.234 1.407 50 0 ADAARM c1cc2ccc(-c3nn[n-]n3)cc2[nH]1 95232895 1423980656 /nfs/dbraw/zinc/98/06/56/1423980656.db2.gz AKMPLMDUVTZAPN-UHFFFAOYSA-N -1 0 185.190 1.348 50 0 ADAARM c1ccc(CSc2nnn[n-]2)cc1 12402909 1424028079 /nfs/dbraw/zinc/02/80/79/1424028079.db2.gz GXGKKIPUFAHZIZ-UHFFFAOYSA-N -1 0 192.247 1.492 50 0 in-vitro ADAARM Cc1cc(F)cc(-c2nn[n-]n2)c1 95210750 1424047130 /nfs/dbraw/zinc/04/71/30/1424047130.db2.gz TXTKBLQKDHQMSA-UHFFFAOYSA-N -1 0 178.170 1.314 50 0 ADAARM Fc1ccc(Cc2nnn[n-]2)c(F)c1 50885103 1424074582 /nfs/dbraw/zinc/07/45/82/1424074582.db2.gz AJSDIMVQQSJLOQ-UHFFFAOYSA-N -1 0 196.160 1.069 50 0 ADAARM Clc1cccc(Cc2nnn[n-]2)c1 6821908 1424077950 /nfs/dbraw/zinc/07/79/50/1424077950.db2.gz VIWWDINFPKJOQZ-UHFFFAOYSA-N -1 0 194.625 1.444 50 0 ADAARM C1=C(Cc2nn[n-]n2)CCCC1 95125507 1424085998 /nfs/dbraw/zinc/08/59/98/1424085998.db2.gz LKXXVJCJOSSOJP-UHFFFAOYSA-N -1 0 164.212 1.243 50 0 ADAARM Clc1ccccc1Cc1nnn[n-]1 6822344 1424349862 /nfs/dbraw/zinc/34/98/62/1424349862.db2.gz ALQLKFGPPVBJNK-UHFFFAOYSA-N -1 0 194.625 1.444 50 0 ADAARM Fc1cccc(Cl)c1-c1nn[n-]n1 6414027 1424372263 /nfs/dbraw/zinc/37/22/63/1424372263.db2.gz UBJCVTCTBVLUIS-UHFFFAOYSA-N -1 0 198.588 1.659 50 0 ADAARM CCC(CC)c1nn[n-]n1 87157887 1424403848 /nfs/dbraw/zinc/40/38/48/1424403848.db2.gz MQWSGPKPFURBIC-UHFFFAOYSA-N -1 0 140.190 1.103 50 0 in-vitro ADAARM Cc1cccc(-c2nn[n-]n2)c1 5240149 1424416480 /nfs/dbraw/zinc/41/64/80/1424416480.db2.gz GWZNHKMUSLKULV-UHFFFAOYSA-N -1 0 160.180 1.175 50 0 ADAARM c1cc2cc(-c3nn[n-]n3)ccc2[nH]1 95236562 1424450053 /nfs/dbraw/zinc/45/00/53/1424450053.db2.gz FNMYDHWOJBRDQA-UHFFFAOYSA-N -1 0 185.190 1.348 50 0 ADAARM Clc1ccc(-c2nn[n-]n2)s1 2572612 1424455067 /nfs/dbraw/zinc/45/50/67/1424455067.db2.gz YNPSRXVKAZLDJU-UHFFFAOYSA-N -1 0 186.627 1.582 50 0 in-vitro ADAARM CSc1ccc(-c2nn[n-]n2)cc1 12360035 1424539811 /nfs/dbraw/zinc/53/98/11/1424539811.db2.gz BKSCIIVDHYXBRU-UHFFFAOYSA-N -1 0 192.247 1.589 50 0 ADAARM c1cc2c(cc1-c1nn[n-]n1)CCC2 71499790 1424547158 /nfs/dbraw/zinc/54/71/58/1424547158.db2.gz DNOXRVQFCNUCIM-UHFFFAOYSA-N -1 0 186.218 1.355 50 0 ADAARM Cc1ccc(-c2nn[n-]n2)cc1 5046002 1424567369 /nfs/dbraw/zinc/56/73/69/1424567369.db2.gz BCCJIAZPYBJASR-UHFFFAOYSA-N -1 0 160.180 1.175 50 0 in-vitro ADAARM Cc1ccc(F)cc1-c1nn[n-]n1 52137918 1424573150 /nfs/dbraw/zinc/57/31/50/1424573150.db2.gz OGDSJRZNPPQOPG-UHFFFAOYSA-N -1 0 178.170 1.314 50 0 ADAARM C1CC[C@H](c2nn[n-]n2)SC1 87699628 1424614624 /nfs/dbraw/zinc/61/46/24/1424614624.db2.gz ZSAZNLMVDBKVCZ-RXMQYKEDSA-N -1 0 170.241 1.158 50 0 ADAARM Fc1cccc(-c2nn[n-]n2)c1 12360015 1424618570 /nfs/dbraw/zinc/61/85/70/1424618570.db2.gz SEYSTLGMSOLFBD-UHFFFAOYSA-N -1 0 164.143 1.006 50 0 in-vitro ADAARM c1ccc2oc(-c3nn[n-]n3)cc2c1 47844185 1424651285 /nfs/dbraw/zinc/65/12/85/1424651285.db2.gz VAHCWUJHXCNFMS-UHFFFAOYSA-N -1 0 186.174 1.613 50 0 in-vitro ADAARM CC(C)c1ccc(-c2nn[n-]n2)cc1 2628571 1424663115 /nfs/dbraw/zinc/66/31/15/1424663115.db2.gz SZGJVSUTMOTAIB-UHFFFAOYSA-N -1 0 188.234 1.990 50 0 in-vitro ADAARM c1ccc(CCCc2nn[n-]n2)cc1 1712729 1424685780 /nfs/dbraw/zinc/68/57/80/1424685780.db2.gz KWQGGCDOCUJFBV-UHFFFAOYSA-N -1 0 188.234 1.375 50 0 in-vitro ADAARM c1ccc2c(Cc3nnn[n-]3)c[nH]c2c1 6823629 1424789054 /nfs/dbraw/zinc/78/90/54/1424789054.db2.gz MJTYMRKMNLLKEA-UHFFFAOYSA-N -1 0 199.217 1.272 50 0 ADAARM Cc1ccc(Cc2nnn[n-]2)cc1 6822467 1424874385 /nfs/dbraw/zinc/87/43/85/1424874385.db2.gz VMIKUUFXESGJLK-UHFFFAOYSA-N -1 0 174.207 1.099 50 0 in-vitro ADAARM Cc1ccc(Oc2nnn[n-]2)cc1 8672106 1428714235 /nfs/dbraw/zinc/71/42/35/1428714235.db2.gz MDZNENQZZRVEDI-UHFFFAOYSA-N -1 0 176.179 1.300 50 0 ADAARM Nc1ccc(Cl)c(-c2nn[n-]n2)c1 5631015 1429562931 /nfs/dbraw/zinc/56/29/31/1429562931.db2.gz OYZWWJWSTSSMPI-UHFFFAOYSA-N -1 0 195.613 1.102 50 0 ADAARM O=C([O-])CCC(=O)c1ccncc1 2378816 560186815 /nfs/dbraw/zinc/18/68/15/560186815.db2.gz QHBYZGQLPMSIFR-UHFFFAOYSA-N -1 0 179.175 1.129 50 0 in-vitro ADAARM CC1=C(C(=O)[O-])C(C)(C)CC[C@H]1O 14511424 560222237 /nfs/dbraw/zinc/22/22/37/560222237.db2.gz IJTFWVKHFTZVSR-SSDOTTSWSA-N -1 0 184.235 1.568 50 0 biogenic,in-vitro ADAARM O=C([O-])C1=CC=CC=CC=C1 39065999 1169082817 /nfs/dbraw/zinc/08/28/17/1169082817.db2.gz JTSWCHSPSNVWLC-UHFFFAOYSA-N -1 0 148.161 1.680 50 0 ADAARM O=C([O-])c1nc2[nH]ccc(Cl)c-2n1 84250434 1169117891 /nfs/dbraw/zinc/11/78/91/1169117891.db2.gz FWGJZPSJMVRTSO-UHFFFAOYSA-N -1 0 197.581 1.310 50 0 ADAARM CC(=O)SCCCC(=O)[O-] 96304880 1169132406 /nfs/dbraw/zinc/13/24/06/1169132406.db2.gz OTORAPMCRFGVJV-UHFFFAOYSA-N -1 0 162.210 1.131 50 0 ADAARM [CH]1C=CC=CC=C1 111457567 1169145807 /nfs/dbraw/zinc/14/58/07/1169145807.db2.gz WIQYRPSOJMHAHR-UHFFFAOYSA-N -1 0 91.133 1.873 50 0 ADAARM Cc1cc(N)c(C(=O)[O-])cc1Cl 147483766 1169237892 /nfs/dbraw/zinc/23/78/92/1169237892.db2.gz HFCGZOJQHOXABV-UHFFFAOYSA-N -1 0 185.610 1.929 50 0 ADAARM CCO[P@](=O)(CC)CC(=O)[O-] 301403 674075847 /nfs/dbraw/zinc/07/58/47/674075847.db2.gz IEMGQZIXPJTQID-LLVKDONJSA-N -1 0 180.140 1.406 50 0 ADAARM Nc1ccsc1CCCC(=O)[O-] 434564 674077229 /nfs/dbraw/zinc/07/72/29/674077229.db2.gz XORBTNKJGCHZCY-UHFFFAOYSA-N -1 0 185.248 1.738 50 0 ADAARM O=C([O-])c1nccc(C(F)F)n1 212570190 1169332280 /nfs/dbraw/zinc/33/22/80/1169332280.db2.gz ZNLRSYZXHJWQQG-UHFFFAOYSA-N -1 0 174.106 1.112 50 0 ADAARM [O-]c1cc(C(F)(F)F)cnc1F 238660089 1169421378 /nfs/dbraw/zinc/42/13/78/1169421378.db2.gz VMYZGMHVHZWGBA-UHFFFAOYSA-N -1 0 181.088 1.945 50 0 ADAARM O=c1ccc2c[nH][n-]c-2c1F 238672691 1169422270 /nfs/dbraw/zinc/42/22/70/1169422270.db2.gz XMTPILWRSOYRJS-UHFFFAOYSA-N -1 0 152.128 1.408 50 0 ADAARM Cc1sc2[nH]c(=O)cc([O-])c2c1C 57315557 566257793 /nfs/dbraw/zinc/25/77/93/566257793.db2.gz KROFNKXACBZLEZ-UHFFFAOYSA-N -1 0 195.243 1.912 50 0 ADAARM CC(C)CCc1ncc(C(=O)[O-])cn1 54856966 566258347 /nfs/dbraw/zinc/25/83/47/566258347.db2.gz XIYNQYRZJGBXTA-UHFFFAOYSA-N -1 0 194.234 1.763 50 0 ADAARM Cc1ccc(C[S@@](=O)[O-])cc1 59862364 566258604 /nfs/dbraw/zinc/25/86/04/566258604.db2.gz HEHLOWOOVUULKX-UHFFFAOYSA-N -1 0 170.233 1.717 50 0 ADAARM O=[S@@]([O-])CCOc1ccccc1 200025848 566277402 /nfs/dbraw/zinc/27/74/02/566277402.db2.gz IJUVRAWYTGZULW-UHFFFAOYSA-N -1 0 186.232 1.287 50 0 ADAARM O=Cc1ccc([S-])cc1F 238614493 566282844 /nfs/dbraw/zinc/28/28/44/566282844.db2.gz HMOLBDXCAPWJIW-UHFFFAOYSA-N -1 0 156.181 1.927 50 0 ADAARM O=Cc1ccc([S-])c(F)c1 238585321 566283773 /nfs/dbraw/zinc/28/37/73/566283773.db2.gz UPGPBLGMGYYFGT-UHFFFAOYSA-N -1 0 156.181 1.927 50 0 ADAARM CCCCOc1s[n-]c(=O)c1O 1505839925 1170609853 /nfs/dbraw/zinc/60/98/53/1170609853.db2.gz SHFGQJRNEHHRSQ-UHFFFAOYSA-N -1 0 189.236 1.321 50 0 ADAARM C[C@]1(C(=O)[O-])CCC(F)(F)C1 213852303 571678473 /nfs/dbraw/zinc/67/84/73/571678473.db2.gz RQOUOWUWKACQCO-LURJTMIESA-N -1 0 164.151 1.897 50 0 ADAARM O=C([O-])[C@H](C1CC1)[C@H]1CCCO1 213829528 571674575 /nfs/dbraw/zinc/67/45/75/571674575.db2.gz RHXDYUCYQPARCE-HTQZYQBOSA-N -1 0 170.208 1.276 50 0 ADAARM O=C([O-])[C@@H](C1CC1)[C@H]1CCCO1 213829644 571675514 /nfs/dbraw/zinc/67/55/14/571675514.db2.gz RHXDYUCYQPARCE-SFYZADRCSA-N -1 0 170.208 1.276 50 0 ADAARM O=C([O-])[C@H](C1CC1)[C@@H]1CCCO1 213829588 571675702 /nfs/dbraw/zinc/67/57/02/571675702.db2.gz RHXDYUCYQPARCE-JGVFFNPUSA-N -1 0 170.208 1.276 50 0 ADAARM O=C([O-])[C@@H](C1CC1)[C@@H]1CCCO1 213829701 571676192 /nfs/dbraw/zinc/67/61/92/571676192.db2.gz RHXDYUCYQPARCE-YUMQZZPRSA-N -1 0 170.208 1.276 50 0 ADAARM O=Cc1cc(CCC(=O)[O-])ccc1O 12472341 571741279 /nfs/dbraw/zinc/74/12/79/571741279.db2.gz YMGULNJHSFAVDD-UHFFFAOYSA-N -1 0 194.186 1.222 50 0 ADAARM CC(C)[C@H](C(=O)[O-])C(C)(F)F 17406303 571761704 /nfs/dbraw/zinc/76/17/04/571761704.db2.gz YXJSXTSKGHPCEI-RXMQYKEDSA-N -1 0 166.167 1.998 50 0 ADAARM CC(C)[C@@H](C(=O)[O-])C(C)(F)F 17406301 571763069 /nfs/dbraw/zinc/76/30/69/571763069.db2.gz YXJSXTSKGHPCEI-YFKPBYRVSA-N -1 0 166.167 1.998 50 0 ADAARM CC(=O)C=C([O-])c1ccc(C)o1 101835884 571768537 /nfs/dbraw/zinc/76/85/37/571768537.db2.gz UOTGAXPLVAHOHK-UHFFFAOYSA-N -1 0 166.176 1.750 50 0 ADAARM O=C([O-])CC(F)(F)C1CCC1 18677837 571769991 /nfs/dbraw/zinc/76/99/91/571769991.db2.gz NPQOTAKOAMEGPG-UHFFFAOYSA-N -1 0 164.151 1.897 50 0 ADAARM Cc1cc(CCC(=O)[O-])cc(C)n1 26460037 571771041 /nfs/dbraw/zinc/77/10/41/571771041.db2.gz HONKTFXLHSFHDP-UHFFFAOYSA-N -1 0 179.219 1.716 50 0 ADAARM CC(C)CO[C@@H](C(=O)[O-])C(C)C 19481616 571775875 /nfs/dbraw/zinc/77/58/75/571775875.db2.gz GNKRKNMTYHASQI-MRVPVSSYSA-N -1 0 174.240 1.768 50 0 ADAARM CCC1(C)CC(C(=O)[O-])C1 1845024 571786718 /nfs/dbraw/zinc/78/67/18/571786718.db2.gz PBLPMCDIRWMEMC-UHFFFAOYSA-N -1 0 142.198 1.897 50 0 ADAARM Cc1ccc2cc(C(=O)[O-])cn2c1 3742140 571816189 /nfs/dbraw/zinc/81/61/89/571816189.db2.gz REPVCDVWDWGIQS-UHFFFAOYSA-N -1 0 175.187 1.946 50 0 ADAARM O=C([O-])C(F)(F)OC(F)(F)F 4918186 571829764 /nfs/dbraw/zinc/82/97/64/571829764.db2.gz IHYMJUVQLSNPPP-UHFFFAOYSA-N -1 0 180.028 1.200 50 0 ADAARM Cc1ccc(C)n1CCC(=O)[O-] 4893203 571829258 /nfs/dbraw/zinc/82/92/58/571829258.db2.gz LDSCRIAAKASRHB-UHFFFAOYSA-N -1 0 167.208 1.580 50 0 ADAARM CCOC(=S)N=C([O-])OCC 5574004 571840926 /nfs/dbraw/zinc/84/09/26/571840926.db2.gz IUQGNEBJNWBKCN-UHFFFAOYSA-N -1 0 177.225 1.054 50 0 ADAARM Cc1cccc2c1CCO[C@H]2C(=O)[O-] 6318336 571863153 /nfs/dbraw/zinc/86/31/53/571863153.db2.gz WRHHZPGKCVNMEU-SNVBAGLBSA-N -1 0 192.214 1.693 50 0 ADAARM CCCC(F)(F)CC(=O)[O-] 38972975 571864617 /nfs/dbraw/zinc/86/46/17/571864617.db2.gz DMTVFSYZAZVLNZ-UHFFFAOYSA-N -1 0 152.140 1.897 50 0 ADAARM O=Cc1cc2cc(C(=O)[O-])[nH]c2s1 39192421 571907366 /nfs/dbraw/zinc/90/73/66/571907366.db2.gz NLRMHPOROOBMCP-UHFFFAOYSA-N -1 0 195.199 1.740 50 0 ADAARM COC([O-])=NC(=O)c1ccccc1 39236000 571913011 /nfs/dbraw/zinc/91/30/11/571913011.db2.gz YBCCANQGQBCDKC-UHFFFAOYSA-N -1 0 179.175 1.183 50 0 ADAARM CC[C@@H]1C[C@H](C(=O)[O-])CCC1=O 39338658 571921270 /nfs/dbraw/zinc/92/12/70/571921270.db2.gz XWFREUXCTOSAMT-RNFRBKRXSA-N -1 0 170.208 1.466 50 0 ADAARM CC[C@H]1C[C@H](C(=O)[O-])CCC1=O 39338659 571921430 /nfs/dbraw/zinc/92/14/30/571921430.db2.gz XWFREUXCTOSAMT-NKWVEPMBSA-N -1 0 170.208 1.466 50 0 ADAARM CC[C@@H]1C[C@@H](C(=O)[O-])CCC1=O 39338660 571921578 /nfs/dbraw/zinc/92/15/78/571921578.db2.gz XWFREUXCTOSAMT-RQJHMYQMSA-N -1 0 170.208 1.466 50 0 ADAARM CC[C@H]1C[C@@H](C(=O)[O-])CCC1=O 39338661 571922346 /nfs/dbraw/zinc/92/23/46/571922346.db2.gz XWFREUXCTOSAMT-BQBZGAKWSA-N -1 0 170.208 1.466 50 0 ADAARM O=Cc1ccc([O-])c(Cl)c1O 196158025 571930795 /nfs/dbraw/zinc/93/07/95/571930795.db2.gz LYZRMRRSVFCBGE-UHFFFAOYSA-N -1 0 172.567 1.564 50 0 ADAARM CCCC1CCC(O)(C(=O)[O-])CC1 40734237 571960019 /nfs/dbraw/zinc/96/00/19/571960019.db2.gz YKUUZMRNAVQEGQ-UHFFFAOYSA-N -1 0 186.251 1.792 50 0 ADAARM O=Cc1cc2ccc([O-])cc2oc1=O 13548071 571986272 /nfs/dbraw/zinc/98/62/72/571986272.db2.gz CKZDPGZUVBLQSL-UHFFFAOYSA-N -1 0 190.154 1.311 50 0 ADAARM CC[C@H](C)[C@@H](CC(=O)[O-])NC(C)=O 82502723 572035337 /nfs/dbraw/zinc/03/53/37/572035337.db2.gz QMDMHQJKJKZPSZ-POYBYMJQSA-N -1 0 187.239 1.012 50 0 ADAARM CC[C@H](C)[C@H](CC(=O)[O-])NC(C)=O 82502726 572035878 /nfs/dbraw/zinc/03/58/78/572035878.db2.gz QMDMHQJKJKZPSZ-XPUUQOCRSA-N -1 0 187.239 1.012 50 0 ADAARM CC[C@@H](C)[C@@H](CC(=O)[O-])NC(C)=O 82502722 572036284 /nfs/dbraw/zinc/03/62/84/572036284.db2.gz QMDMHQJKJKZPSZ-HTRCEHHLSA-N -1 0 187.239 1.012 50 0 ADAARM O=C([O-])c1csc2ccncc12 34361082 572076834 /nfs/dbraw/zinc/07/68/34/572076834.db2.gz WWQLXORQKQEGCM-UHFFFAOYSA-N -1 0 179.200 1.995 50 0 ADAARM Cc1cc(C(=O)[O-])n(C2CCC2)n1 34476792 572082859 /nfs/dbraw/zinc/08/28/59/572082859.db2.gz PXGNEGOBPGYSJL-UHFFFAOYSA-N -1 0 180.207 1.615 50 0 ADAARM CCCc1ccc(C(=O)[O-])cc1N 34577567 572095399 /nfs/dbraw/zinc/09/53/99/572095399.db2.gz MJFDEQYMXUJFQE-UHFFFAOYSA-N -1 0 179.219 1.920 50 0 ADAARM O=C([O-])C1Cc2cscc2C1 34745675 572108780 /nfs/dbraw/zinc/10/87/80/572108780.db2.gz ZPSKAIONUPCOJP-UHFFFAOYSA-N -1 0 168.217 1.548 50 0 ADAARM CC(C)CC[C@](C)(O)C(=O)[O-] 17549531 572109601 /nfs/dbraw/zinc/10/96/01/572109601.db2.gz ZDKCUUZYGNPPNX-QMMMGPOBSA-N -1 0 160.213 1.258 50 0 ADAARM CC(=O)CCC(F)(F)C(=O)[O-] 17550747 572109701 /nfs/dbraw/zinc/10/97/01/572109701.db2.gz PVRWQNCHOBZRQB-UHFFFAOYSA-N -1 0 166.123 1.076 50 0 ADAARM O=C([O-])C1=Cc2ccccc2[C@H]1O 238720213 572122243 /nfs/dbraw/zinc/12/22/43/572122243.db2.gz PNHVOGBNJHACNI-SECBINFHSA-N -1 0 176.171 1.202 50 0 ADAARM O=C([O-])C1=Cc2ccccc2[C@@H]1O 238707632 572124069 /nfs/dbraw/zinc/12/40/69/572124069.db2.gz PNHVOGBNJHACNI-VIFPVBQESA-N -1 0 176.171 1.202 50 0 ADAARM CC[C@@H](C(=O)[O-])n1ccc(C2CC2)n1 82877743 572161360 /nfs/dbraw/zinc/16/13/60/572161360.db2.gz TXKWDOJLDPPOHF-VIFPVBQESA-N -1 0 194.234 1.796 50 0 ADAARM CC(C)COCCC(=O)[O-] 19518202 572187245 /nfs/dbraw/zinc/18/72/45/572187245.db2.gz QMMGWVCCHWHWEF-UHFFFAOYSA-N -1 0 146.186 1.134 50 0 in-vitro ADAARM CCc1nn(C)c(CC)c1C(=O)[O-] 35979920 572188334 /nfs/dbraw/zinc/18/83/34/572188334.db2.gz HYBAKHGVIFJBIF-UHFFFAOYSA-N -1 0 182.223 1.243 50 0 ADAARM Cc1nc(CCC(=O)[O-])oc1C 19726771 572193151 /nfs/dbraw/zinc/19/31/51/572193151.db2.gz PBXLBXUVCNXYHX-UHFFFAOYSA-N -1 0 169.180 1.309 50 0 ADAARM Cc1cc(F)c(N)c(C(=O)[O-])c1 20475949 572221073 /nfs/dbraw/zinc/22/10/73/572221073.db2.gz YLGMSIALAWEXQI-UHFFFAOYSA-N -1 0 169.155 1.415 50 0 ADAARM O=C([O-])[C@@H]1C[C@@H]2CCC[C@@H]21 238631187 572332761 /nfs/dbraw/zinc/33/27/61/572332761.db2.gz NBQCQUSYFDWNAG-LYFYHCNISA-N -1 0 140.182 1.507 50 0 ADAARM O=C([O-])[C@@H]1C[C@H]2CCC[C@@H]21 238633073 572333663 /nfs/dbraw/zinc/33/36/63/572333663.db2.gz NBQCQUSYFDWNAG-DSYKOEDSSA-N -1 0 140.182 1.507 50 0 ADAARM CCc1cc2c(c(C(=O)[O-])c1)OCC2 140904279 572355410 /nfs/dbraw/zinc/35/54/10/572355410.db2.gz CBEHCCOHAWHFCL-UHFFFAOYSA-N -1 0 192.214 1.882 50 0 ADAARM Cc1nc(C(=O)[O-])c(C)n1C1CC1 76603901 572410282 /nfs/dbraw/zinc/41/02/82/572410282.db2.gz FRWQZRSZILFMJW-UHFFFAOYSA-N -1 0 180.207 1.533 50 0 ADAARM O=C([O-])c1ccc(OCCF)cn1 83822803 572428241 /nfs/dbraw/zinc/42/82/41/572428241.db2.gz MEGIFZCQVPACHW-UHFFFAOYSA-N -1 0 185.154 1.128 50 0 ADAARM CC(C)C[C@H](O)[C@H](C(=O)[O-])C(C)C 22204015 572438827 /nfs/dbraw/zinc/43/88/27/572438827.db2.gz OQOYIYMXOSYXMN-DTWKUNHWSA-N -1 0 188.267 1.750 50 0 ADAARM CC(C)C[C@@H](O)[C@H](C(=O)[O-])C(C)C 22204011 572439625 /nfs/dbraw/zinc/43/96/25/572439625.db2.gz OQOYIYMXOSYXMN-RKDXNWHRSA-N -1 0 188.267 1.750 50 0 ADAARM CC(C)C[C@H](O)[C@@H](C(=O)[O-])C(C)C 22204021 572440538 /nfs/dbraw/zinc/44/05/38/572440538.db2.gz OQOYIYMXOSYXMN-IUCAKERBSA-N -1 0 188.267 1.750 50 0 ADAARM CCOC(=O)C=C([O-])c1ccoc1C 34161264 572475397 /nfs/dbraw/zinc/47/53/97/572475397.db2.gz NTKCLFRRSNDXGG-UHFFFAOYSA-N -1 0 196.202 1.724 50 0 ADAARM CCOCc1nc(C(=O)[O-])cs1 84062570 572486593 /nfs/dbraw/zinc/48/65/93/572486593.db2.gz CIRBYBHKRRMQFQ-UHFFFAOYSA-N -1 0 187.220 1.378 50 0 ADAARM CCC(=O)Nc1cncc(C(=O)[O-])c1 62946364 572520768 /nfs/dbraw/zinc/52/07/68/572520768.db2.gz KVFWYHRKHHXKTK-UHFFFAOYSA-N -1 0 194.190 1.128 50 0 ADAARM O=C1NCc2ccc(C(=O)[O-])cc2N1 214672678 572583505 /nfs/dbraw/zinc/58/35/05/572583505.db2.gz KHQWJBJQHOEFOS-UHFFFAOYSA-N -1 0 192.174 1.020 50 0 ADAARM Cc1cc(CCCC(=O)[O-])on1 74332528 572654131 /nfs/dbraw/zinc/65/41/31/572654131.db2.gz JGDNWRXFTCHCBR-UHFFFAOYSA-N -1 0 169.180 1.390 50 0 ADAARM O=C([O-])CSCCC(F)(F)F 70212527 572659211 /nfs/dbraw/zinc/65/92/11/572659211.db2.gz CQMLMWKTDBCIEK-UHFFFAOYSA-N -1 0 188.170 1.757 50 0 ADAARM O=C([O-])[C@@H]1[C@H]2[C@@H]3CC[C@@H](C3)[C@H]21 306997209 572666254 /nfs/dbraw/zinc/66/62/54/572666254.db2.gz VKCZTBCHTNDVEK-ODKVQYDOSA-N -1 0 152.193 1.363 50 0 ADAARM CC1(C)COCC[C@@H]1C(=O)[O-] 74342150 572669266 /nfs/dbraw/zinc/66/92/66/572669266.db2.gz PGXKELLNBXKENP-ZCFIWIBFSA-N -1 0 158.197 1.134 50 0 ADAARM CC1(C)COCC[C@H]1C(=O)[O-] 74342151 572670602 /nfs/dbraw/zinc/67/06/02/572670602.db2.gz PGXKELLNBXKENP-LURJTMIESA-N -1 0 158.197 1.134 50 0 ADAARM CC[C@@H](COC)CC(=O)[O-] 70656352 572721797 /nfs/dbraw/zinc/72/17/97/572721797.db2.gz VSHFPYFQWGYRNO-ZCFIWIBFSA-N -1 0 146.186 1.134 50 0 ADAARM CC[C@H](COC)CC(=O)[O-] 70656351 572721803 /nfs/dbraw/zinc/72/18/03/572721803.db2.gz VSHFPYFQWGYRNO-LURJTMIESA-N -1 0 146.186 1.134 50 0 ADAARM Cc1[nH]c(C2CC2)nc1C(=O)[O-] 77588698 572849085 /nfs/dbraw/zinc/84/90/85/572849085.db2.gz ZYCKZSMTOGSYAA-UHFFFAOYSA-N -1 0 166.180 1.294 50 0 ADAARM CCc1cc(C(=O)[O-])c(C=O)s1 75576513 572870229 /nfs/dbraw/zinc/87/02/29/572870229.db2.gz AEDBMWYRAHGWIG-UHFFFAOYSA-N -1 0 184.216 1.821 50 0 ADAARM CCC(F)(F)[C@H](F)C(=O)[O-] 116895814 572975210 /nfs/dbraw/zinc/97/52/10/572975210.db2.gz SCHYBEBGIKZSHL-GSVOUGTGSA-N -1 0 156.103 1.454 50 0 ADAARM CC(F)(F)[C@@H](F)C(=O)[O-] 116899678 572977821 /nfs/dbraw/zinc/97/78/21/572977821.db2.gz LTUWFDJKAFHTPR-REOHCLBHSA-N -1 0 142.076 1.064 50 0 ADAARM CC(F)(F)[C@H](F)C(=O)[O-] 116899681 572979133 /nfs/dbraw/zinc/97/91/33/572979133.db2.gz LTUWFDJKAFHTPR-UWTATZPHSA-N -1 0 142.076 1.064 50 0 ADAARM Cn1cc([C@@H]2CCC[C@@H]2C(=O)[O-])cn1 87926968 573007722 /nfs/dbraw/zinc/00/77/22/573007722.db2.gz JYQAKKNIEBIHOL-IUCAKERBSA-N -1 0 194.234 1.388 50 0 ADAARM Cn1cc([C@@H]2CCC[C@H]2C(=O)[O-])cn1 87926970 573008830 /nfs/dbraw/zinc/00/88/30/573008830.db2.gz JYQAKKNIEBIHOL-DTWKUNHWSA-N -1 0 194.234 1.388 50 0 ADAARM Cn1cc([C@H]2CCC[C@@H]2C(=O)[O-])cn1 87926969 573010026 /nfs/dbraw/zinc/01/00/26/573010026.db2.gz JYQAKKNIEBIHOL-BDAKNGLRSA-N -1 0 194.234 1.388 50 0 ADAARM Cn1cc([C@H]2CCC[C@H]2C(=O)[O-])cn1 87926971 573011187 /nfs/dbraw/zinc/01/11/87/573011187.db2.gz JYQAKKNIEBIHOL-RKDXNWHRSA-N -1 0 194.234 1.388 50 0 ADAARM Cc1cc(OCC(=O)[O-])ccc1F 88077401 573065167 /nfs/dbraw/zinc/06/51/67/573065167.db2.gz HLJOESDKMKVLNX-UHFFFAOYSA-N -1 0 184.166 1.598 50 0 ADAARM CC(C)(C)[C@@H](C(=O)[O-])N1CCCC1=O 82503213 573082248 /nfs/dbraw/zinc/08/22/48/573082248.db2.gz WOMAHGKEHKOOKD-MRVPVSSYSA-N -1 0 199.250 1.108 50 0 ADAARM CC(C)(C)[C@H](C(=O)[O-])N1CCCC1=O 82503215 573082286 /nfs/dbraw/zinc/08/22/86/573082286.db2.gz WOMAHGKEHKOOKD-QMMMGPOBSA-N -1 0 199.250 1.108 50 0 ADAARM CCc1[nH]c(=O)ccc1C(=O)[O-] 238279879 573108498 /nfs/dbraw/zinc/10/84/98/573108498.db2.gz XSDPZIHWVHYAGI-UHFFFAOYSA-N -1 0 167.164 1.048 50 0 ADAARM O=C([O-])c1csc(-c2cn[nH]c2)c1 114882952 573130205 /nfs/dbraw/zinc/13/02/05/573130205.db2.gz OIDIBOYMWXTAOH-UHFFFAOYSA-N -1 0 194.215 1.836 50 0 ADAARM CC(C)(C)[C@H]1CC(C(=O)[O-])=NO1 258537643 573141256 /nfs/dbraw/zinc/14/12/56/573141256.db2.gz ODQHJSMWVIMCBG-ZCFIWIBFSA-N -1 0 171.196 1.262 50 0 ADAARM CC(C)(C)[C@@H]1CC(C(=O)[O-])=NO1 258537639 573141307 /nfs/dbraw/zinc/14/13/07/573141307.db2.gz ODQHJSMWVIMCBG-LURJTMIESA-N -1 0 171.196 1.262 50 0 ADAARM O=C([O-])c1cc(O)c2c(c1)CCC2=O 104683203 573184800 /nfs/dbraw/zinc/18/48/00/573184800.db2.gz BDKIYOUECWAUBW-UHFFFAOYSA-N -1 0 192.170 1.219 50 0 ADAARM O=C([O-])[C@@H]1C[C@H]2CCC[C@H]21 104689874 573189941 /nfs/dbraw/zinc/18/99/41/573189941.db2.gz NBQCQUSYFDWNAG-FSDSQADBSA-N -1 0 140.182 1.507 50 0 ADAARM O=[S@@]([O-])c1c(F)cc(F)cc1F 197181764 573202200 /nfs/dbraw/zinc/20/22/00/573202200.db2.gz GTKHVOMJVAUKHB-UHFFFAOYSA-N -1 0 196.149 1.685 50 0 ADAARM CC(C(=O)[O-])=C1CC1 104709496 573206877 /nfs/dbraw/zinc/20/68/77/573206877.db2.gz MJIQLBQAVHNPLE-UHFFFAOYSA-N -1 0 112.128 1.181 50 0 ADAARM O=C([O-])/C=C/c1cccc2c1OCC2 116462145 573286663 /nfs/dbraw/zinc/28/66/63/573286663.db2.gz KDOYLWCEHVDCEO-SNAWJCMRSA-N -1 0 190.198 1.719 50 0 ADAARM Cc1ccc(F)c(O)c1C(=O)[O-] 82939479 573303639 /nfs/dbraw/zinc/30/36/39/573303639.db2.gz ODVRRRPJABRNDV-UHFFFAOYSA-N -1 0 170.139 1.538 50 0 ADAARM O=C([O-])[C@@H]1CCC[C@@H]1n1cccc1 74305348 573311404 /nfs/dbraw/zinc/31/14/04/573311404.db2.gz HUYGBGAIUUZRFX-BDAKNGLRSA-N -1 0 179.219 1.914 50 0 ADAARM CC[C@@H](C(=O)[O-])C(C)(F)F 258627508 573321169 /nfs/dbraw/zinc/32/11/69/573321169.db2.gz XHDXKRNVYCZBTJ-BYPYZUCNSA-N -1 0 152.140 1.752 50 0 ADAARM CC[C@H](C(=O)[O-])C(C)(F)F 258627511 573321072 /nfs/dbraw/zinc/32/10/72/573321072.db2.gz XHDXKRNVYCZBTJ-SCSAIBSYSA-N -1 0 152.140 1.752 50 0 ADAARM CC(F)(F)C1(C(=O)[O-])CCOCC1 214759681 573367623 /nfs/dbraw/zinc/36/76/23/573367623.db2.gz QPIWAKWSAQKDGU-UHFFFAOYSA-N -1 0 194.177 1.523 50 0 ADAARM Cc1cc(CC(=O)[O-])cs1 83119780 573413451 /nfs/dbraw/zinc/41/34/51/573413451.db2.gz BQLMGIIBKZLSKS-UHFFFAOYSA-N -1 0 156.206 1.684 50 0 ADAARM Cn1c(C(F)(F)F)cnc1C(=O)[O-] 107234939 573438989 /nfs/dbraw/zinc/43/89/89/573438989.db2.gz CIIJZOVFCWENPA-UHFFFAOYSA-N -1 0 194.112 1.137 50 0 ADAARM O=Cc1cc(Cl)ccc1C(=O)[O-] 83236054 573442545 /nfs/dbraw/zinc/44/25/45/573442545.db2.gz UAEFASLCDWQSDH-UHFFFAOYSA-N -1 0 184.578 1.851 50 0 in-vitro ADAARM Cc1cnccc1[C@@H](C)C(=O)[O-] 83269722 573451226 /nfs/dbraw/zinc/45/12/26/573451226.db2.gz PCNKRMRFMVCPCP-SSDOTTSWSA-N -1 0 165.192 1.578 50 0 ADAARM Cc1cnccc1[C@H](C)C(=O)[O-] 83269723 573451596 /nfs/dbraw/zinc/45/15/96/573451596.db2.gz PCNKRMRFMVCPCP-ZETCQYMHSA-N -1 0 165.192 1.578 50 0 ADAARM O=C([O-])c1ccc(C2(F)COC2)cc1 107271646 573462082 /nfs/dbraw/zinc/46/20/82/573462082.db2.gz CPOOSROEPPXMEC-UHFFFAOYSA-N -1 0 196.177 1.580 50 0 ADAARM CC(C)C[C@](C)(F)C(=O)[O-] 107273374 573462625 /nfs/dbraw/zinc/46/26/25/573462625.db2.gz JVVKJQGCFOTKAR-ZETCQYMHSA-N -1 0 148.177 1.845 50 0 ADAARM O=C([O-])C(F)(F)CC1CC1 107268203 573463531 /nfs/dbraw/zinc/46/35/31/573463531.db2.gz YHMLWPWHDCDWJI-UHFFFAOYSA-N -1 0 150.124 1.506 50 0 ADAARM O=C([O-])c1cncn1CC(F)(F)F 75121314 573486709 /nfs/dbraw/zinc/48/67/09/573486709.db2.gz MRJCDOWQTBIADL-UHFFFAOYSA-N -1 0 194.112 1.144 50 0 ADAARM C[C@H]1CCC[C@@](O)(C(=O)[O-])CC1 83434656 573497995 /nfs/dbraw/zinc/49/79/95/573497995.db2.gz IGLDUKSJBCHROV-CBAPKCEASA-N -1 0 172.224 1.402 50 0 ADAARM C[C@@H]1CCC[C@@](O)(C(=O)[O-])CC1 83434655 573501940 /nfs/dbraw/zinc/50/19/40/573501940.db2.gz IGLDUKSJBCHROV-APPZFPTMSA-N -1 0 172.224 1.402 50 0 ADAARM CC1(C)CCC[C@@](O)(C(=O)[O-])CC1 83436697 573503792 /nfs/dbraw/zinc/50/37/92/573503792.db2.gz JKRCNUZDADSHOW-JTQLQIEISA-N -1 0 186.251 1.792 50 0 ADAARM O=C([O-])c1nccn1C1CCC1 107329518 573525683 /nfs/dbraw/zinc/52/56/83/573525683.db2.gz NZCLFPVXVQMPNV-UHFFFAOYSA-N -1 0 166.180 1.306 50 0 ADAARM O=C([O-])[C@H]1CCCc2ncccc21 107408636 573582671 /nfs/dbraw/zinc/58/26/71/573582671.db2.gz QFELNOJGYONUSQ-QMMMGPOBSA-N -1 0 177.203 1.586 50 0 ADAARM O=C([O-])[C@H]1CCCC12CCOCC2 107416740 573588559 /nfs/dbraw/zinc/58/85/59/573588559.db2.gz SWSZHXJUGSNQTK-MRVPVSSYSA-N -1 0 184.235 1.668 50 0 ADAARM O=C([O-])/C(F)=C/C1CC1 86722459 573588677 /nfs/dbraw/zinc/58/86/77/573588677.db2.gz DNMPLTOFLDHJDO-HYXAFXHYSA-N -1 0 130.118 1.334 50 0 ADAARM CCOc1cc(O)cc(C(=O)[O-])c1 142779753 573609747 /nfs/dbraw/zinc/60/97/47/573609747.db2.gz ZYUUIROABOCYNS-UHFFFAOYSA-N -1 0 182.175 1.489 50 0 ADAARM Cc1cc(C(=O)[O-])ncc1Cl 82400266 573612195 /nfs/dbraw/zinc/61/21/95/573612195.db2.gz PCWWATZRLUIQNN-UHFFFAOYSA-N -1 0 171.583 1.742 50 0 ADAARM Cc1nc(C(C)C)[n-]c(=O)c1F 75558777 573612666 /nfs/dbraw/zinc/61/26/66/573612666.db2.gz FZWSYDNCHVCHQM-UHFFFAOYSA-N -1 0 170.187 1.341 50 0 ADAARM Cc1c(C(=O)[O-])cnn1C1CC1 82403174 573624895 /nfs/dbraw/zinc/62/48/95/573624895.db2.gz VNEROEVKBNQFDY-UHFFFAOYSA-N -1 0 166.180 1.225 50 0 ADAARM O=C([O-])[C@@H](O)C1CCCCCC1 83822787 573661621 /nfs/dbraw/zinc/66/16/21/573661621.db2.gz UJPXNCODVPXBRK-QMMMGPOBSA-N -1 0 172.224 1.402 50 0 ADAARM Cc1c(C(=O)[O-])ccc2c1OCO2 108266459 573708683 /nfs/dbraw/zinc/70/86/83/573708683.db2.gz UOVBAZLLBRLOTA-UHFFFAOYSA-N -1 0 180.159 1.422 50 0 in-vitro ADAARM O=Cc1cc(F)c(F)c(F)c1[O-] 75882632 573722233 /nfs/dbraw/zinc/72/22/33/573722233.db2.gz QHIGMBRBOJKVBR-UHFFFAOYSA-N -1 0 176.093 1.622 50 0 ADAARM O=C([O-])[C@H](O)c1ccc(C2CC2)cc1 87012968 573737509 /nfs/dbraw/zinc/73/75/09/573737509.db2.gz UAINOSNYFXMBQO-SNVBAGLBSA-N -1 0 192.214 1.682 50 0 ADAARM C[C@@]12CC[C@@](C)(O1)[C@H](C(=O)[O-])C2 98206606 573763560 /nfs/dbraw/zinc/76/35/60/573763560.db2.gz IFAMNOAMEJFCDB-CNUIFLNQSA-N -1 0 170.208 1.419 50 0 ADAARM Cc1nc(C2CCC2)oc1C(=O)[O-] 84122812 573776194 /nfs/dbraw/zinc/77/61/94/573776194.db2.gz CYGFAKLPPUAEFJ-UHFFFAOYSA-N -1 0 181.191 1.949 50 0 ADAARM CCCCc1nnsc1C(=O)[O-] 227552667 573788826 /nfs/dbraw/zinc/78/88/26/573788826.db2.gz UWQVMBOPAYDWCX-UHFFFAOYSA-N -1 0 186.236 1.579 50 0 ADAARM Cn1[n-]c(-c2ccccc2F)cc1=O 100991491 573836702 /nfs/dbraw/zinc/83/67/02/573836702.db2.gz QNNPTDWGCHYDNP-UHFFFAOYSA-N -1 0 192.193 1.932 50 0 ADAARM C[C@@H]1CC(OCC(=O)[O-])C[C@@H](C)C1 84836765 573915992 /nfs/dbraw/zinc/91/59/92/573915992.db2.gz PFTRQZLPDWAFRW-YUMQZZPRSA-N -1 0 186.251 1.912 50 0 ADAARM CC1(C)CCC[C@H](CC(=O)[O-])O1 238214669 573939266 /nfs/dbraw/zinc/93/92/66/573939266.db2.gz ABAWSZAUGYRCFD-SSDOTTSWSA-N -1 0 172.224 1.809 50 0 ADAARM C[C@@H]1OC(C)(C)O[C@]1(C)C(=O)[O-] 82113134 573986982 /nfs/dbraw/zinc/98/69/82/573986982.db2.gz UQNTZJDBGGGJQK-XNCJUZBTSA-N -1 0 174.196 1.001 50 0 ADAARM C[C@H]1OC(C)(C)O[C@]1(C)C(=O)[O-] 82113133 573987945 /nfs/dbraw/zinc/98/79/45/573987945.db2.gz UQNTZJDBGGGJQK-XRGYYRRGSA-N -1 0 174.196 1.001 50 0 ADAARM C[C@@H]1OC(C)(C)O[C@@]1(C)C(=O)[O-] 82113136 573988260 /nfs/dbraw/zinc/98/82/60/573988260.db2.gz UQNTZJDBGGGJQK-YLWLKBPMSA-N -1 0 174.196 1.001 50 0 ADAARM O=C([O-])c1ccc2c(c1)NCCC2=O 104493420 574010086 /nfs/dbraw/zinc/01/00/86/574010086.db2.gz QZGCJUTXCXSJBK-UHFFFAOYSA-N -1 0 191.186 1.383 50 0 ADAARM COc1cc(N)c(C(=O)[O-])c(F)c1 87788426 574035232 /nfs/dbraw/zinc/03/52/32/574035232.db2.gz DOFLQHWWFBNTHX-UHFFFAOYSA-N -1 0 185.154 1.115 50 0 ADAARM COc1cccc(C(=O)[O-])c1 120430 574410936 /nfs/dbraw/zinc/41/09/36/574410936.db2.gz XHQZJYCNDZAGLW-UHFFFAOYSA-N -1 0 152.149 1.393 50 0 endogenous,in-man ADAARM COC(=O)c1ccc(O)cc1 1712 574410939 /nfs/dbraw/zinc/41/09/39/574410939.db2.gz LXCFILQKKLGQFO-UHFFFAOYSA-N -1 0 152.149 1.179 50 0 endogenous,in-man ADAARM O=Cc1ccc([O-])cc1 156709 574410959 /nfs/dbraw/zinc/41/09/59/574410959.db2.gz RGHHSNMVTDWUBI-UHFFFAOYSA-N -1 0 122.123 1.205 50 0 endogenous,in-man ADAARM O=C([O-])Cc1ccccc1O 164777 574410965 /nfs/dbraw/zinc/41/09/65/574410965.db2.gz CCVYRRGZDBSHFU-UHFFFAOYSA-N -1 0 152.149 1.019 50 0 endogenous,in-man ADAARM CCC[C@@H](C)C(=O)[O-] 388070 574410967 /nfs/dbraw/zinc/41/09/67/574410967.db2.gz OVBFMEVBMNZIBR-RXMQYKEDSA-N -1 0 116.160 1.507 50 0 endogenous,in-man ADAARM CCC[C@H](C)C(=O)[O-] 388071 574410968 /nfs/dbraw/zinc/41/09/68/574410968.db2.gz OVBFMEVBMNZIBR-YFKPBYRVSA-N -1 0 116.160 1.507 50 0 endogenous,in-man ADAARM CCC(CC)C(=O)[O-] 388073 574410971 /nfs/dbraw/zinc/41/09/71/574410971.db2.gz OXQGTIUCKGYOAA-UHFFFAOYSA-N -1 0 116.160 1.507 50 0 endogenous,in-man ADAARM COc1ccccc1C(=O)[O-] 388432 574410993 /nfs/dbraw/zinc/41/09/93/574410993.db2.gz ILUJQPXNXACGAN-UHFFFAOYSA-N -1 0 152.149 1.393 50 0 endogenous,in-man ADAARM CC[C@H](C)CC(=O)[O-] 391784 574411015 /nfs/dbraw/zinc/41/10/15/574411015.db2.gz IGIDLTISMCAULB-YFKPBYRVSA-N -1 0 116.160 1.507 50 0 endogenous,in-man ADAARM CC[C@@H](C)CC(=O)[O-] 391783 574411032 /nfs/dbraw/zinc/41/10/32/574411032.db2.gz IGIDLTISMCAULB-RXMQYKEDSA-N -1 0 116.160 1.507 50 0 endogenous,in-man ADAARM CC(C)CCCC(=O)[O-] 1587816 574411275 /nfs/dbraw/zinc/41/12/75/574411275.db2.gz MHPUGCYGQWGLJL-UHFFFAOYSA-N -1 0 130.187 1.897 50 0 endogenous,in-man ADAARM CCCC[C@H](C)C(=O)[O-] 2037750 574411744 /nfs/dbraw/zinc/41/17/44/574411744.db2.gz CVKMFSAVYPAZTQ-LURJTMIESA-N -1 0 130.187 1.897 50 0 endogenous,in-man ADAARM CCCC[C@@H](C)C(=O)[O-] 2037749 574411747 /nfs/dbraw/zinc/41/17/47/574411747.db2.gz CVKMFSAVYPAZTQ-ZCFIWIBFSA-N -1 0 130.187 1.897 50 0 endogenous,in-man ADAARM C/C(=C\C(C)C)C(=O)[O-] 2557901 574411881 /nfs/dbraw/zinc/41/18/81/574411881.db2.gz DMHLGGQHOSTMJG-GQCTYLIASA-N -1 0 128.171 1.673 50 0 endogenous,in-man ADAARM O=C([O-])C1CCCCC1 12358763 574412980 /nfs/dbraw/zinc/41/29/80/574412980.db2.gz NZNMSOFKMUBTKW-UHFFFAOYSA-N -1 0 128.171 1.651 50 0 endogenous,in-man ADAARM Cc1ccccc1-c1nn[n-]n1 2786193 1450007063 /nfs/dbraw/zinc/00/70/63/1450007063.db2.gz MTBUOESFHRORQT-UHFFFAOYSA-N -1 0 160.180 1.175 50 0 ADAARM O=C([O-])c1ccccc1-n1cccn1 2506147 486708672 /nfs/dbraw/zinc/70/86/72/486708672.db2.gz MHACZVWKWUMHRR-UHFFFAOYSA-N -1 0 188.186 1.571 50 0 in-vitro ADAARM CCC(=O)c1c[nH]c(C(=O)[O-])c1 3884406 486708958 /nfs/dbraw/zinc/70/89/58/486708958.db2.gz ZCFLLRUDRAKKFL-UHFFFAOYSA-N -1 0 167.164 1.306 50 0 in-vitro ADAARM Cc1ncc(C(=O)[O-])c(C)c1C 20441936 486715051 /nfs/dbraw/zinc/71/50/51/486715051.db2.gz COGIRZHGENSUPE-UHFFFAOYSA-N -1 0 165.192 1.705 50 0 ADAARM CC[C@@H](C)C[C@H](NC(C)=O)C(=O)[O-] 39126094 486722913 /nfs/dbraw/zinc/72/29/13/486722913.db2.gz NTPVRIRNCPKDHS-SVRRBLITSA-N -1 0 187.239 1.012 50 0 ADAARM CC[C@H](C)C[C@H](NC(C)=O)C(=O)[O-] 39126095 486723102 /nfs/dbraw/zinc/72/31/02/486723102.db2.gz NTPVRIRNCPKDHS-XPUUQOCRSA-N -1 0 187.239 1.012 50 0 ADAARM CC(C)(C(=O)[O-])[C@@H]1CCCO1 59534621 486761189 /nfs/dbraw/zinc/76/11/89/486761189.db2.gz WZMOEYCPWHIRPE-LURJTMIESA-N -1 0 158.197 1.276 50 0 ADAARM CC(C)(C(=O)[O-])[C@H]1CCCO1 59534623 486761201 /nfs/dbraw/zinc/76/12/01/486761201.db2.gz WZMOEYCPWHIRPE-ZCFIWIBFSA-N -1 0 158.197 1.276 50 0 ADAARM O=C1Nc2ccc(C(=O)[O-])cc2CO1 84324932 486858509 /nfs/dbraw/zinc/85/85/09/486858509.db2.gz DMWWXCCWRWPZIQ-UHFFFAOYSA-N -1 0 193.158 1.447 50 0 ADAARM O=C([O-])[C@H](O)C1CCCCCCC1 85446066 486867593 /nfs/dbraw/zinc/86/75/93/486867593.db2.gz MNIILZGXBQLWTG-SECBINFHSA-N -1 0 186.251 1.792 50 0 ADAARM O=C([O-])[C@@H](O)C1CCCCCCC1 85446064 486867795 /nfs/dbraw/zinc/86/77/95/486867795.db2.gz MNIILZGXBQLWTG-VIFPVBQESA-N -1 0 186.251 1.792 50 0 ADAARM CC(C)C[C@@H](CCO)C(=O)[O-] 86338501 486877587 /nfs/dbraw/zinc/87/75/87/486877587.db2.gz HWIFELGXHYZXLP-SSDOTTSWSA-N -1 0 160.213 1.116 50 0 ADAARM CC1(C(=O)[O-])CC=CC1 104693137 486919236 /nfs/dbraw/zinc/91/92/36/486919236.db2.gz SGNHBZBGAUUXFH-UHFFFAOYSA-N -1 0 126.155 1.427 50 0 ADAARM O=C([O-])c1ccnn1C1CCC1 107329381 486921563 /nfs/dbraw/zinc/92/15/63/486921563.db2.gz HJLBZKCWCUMXJV-UHFFFAOYSA-N -1 0 166.180 1.306 50 0 ADAARM Cc1csc2c([O-])cc(=O)[nH]c12 113652990 486924764 /nfs/dbraw/zinc/92/47/64/486924764.db2.gz CFNQDELKWADFQO-UHFFFAOYSA-N -1 0 181.216 1.581 50 0 ADAARM O=C([O-])CCc1cnc2[nH]ccc2c1 113518461 486924811 /nfs/dbraw/zinc/92/48/11/486924811.db2.gz UTOAXDSCYKJUMT-UHFFFAOYSA-N -1 0 190.202 1.580 50 0 ADAARM CC(C)(CC(=O)[O-])C(F)F 259133800 487137342 /nfs/dbraw/zinc/13/73/42/487137342.db2.gz GFVUMPMTUSZRAR-UHFFFAOYSA-N -1 0 152.140 1.752 50 0 ADAARM CCCC(=O)c1nc(C(=O)[O-])cs1 757124902 582458034 /nfs/dbraw/zinc/45/80/34/582458034.db2.gz QVCOBZUIMHDVDZ-UHFFFAOYSA-N -1 0 199.231 1.824 50 0 ADAARM O=C([O-])c1csc(C(=O)C2CC2)n1 757127260 582458439 /nfs/dbraw/zinc/45/84/39/582458439.db2.gz YEZSHYQNBANSEH-UHFFFAOYSA-N -1 0 197.215 1.434 50 0 ADAARM COc1ccc([S-])c(C=O)c1 238393247 582459660 /nfs/dbraw/zinc/45/96/60/582459660.db2.gz UIWFSURGKKLYOD-UHFFFAOYSA-N -1 0 168.217 1.796 50 0 ADAARM CSc1ccc(CC(=O)[O-])cc1N 238412261 582460106 /nfs/dbraw/zinc/46/01/06/582460106.db2.gz KXFWRYQKURYRLQ-UHFFFAOYSA-N -1 0 197.259 1.618 50 0 ADAARM S=C([S-])N1CCSCC1 34826755 582462037 /nfs/dbraw/zinc/46/20/37/582462037.db2.gz MTPLIXZKPXHJDE-UHFFFAOYSA-N -1 0 179.335 1.250 50 0 ADAARM Cc1ccc(C(=O)[O-])c2[nH]ncc12 146308105 582474015 /nfs/dbraw/zinc/47/40/15/582474015.db2.gz YJQDBHCZSCHFOB-UHFFFAOYSA-N -1 0 176.175 1.570 50 0 ADAARM CC(=O)N[C@H](CC(=O)[O-])C(C)(C)C 136678027 582484791 /nfs/dbraw/zinc/48/47/91/582484791.db2.gz ZDHWPWVYGVILCY-SSDOTTSWSA-N -1 0 187.239 1.012 50 0 ADAARM Cc1[nH]c2cnccc2c1C(=O)[O-] 45821300 582487941 /nfs/dbraw/zinc/48/79/41/582487941.db2.gz QEPJBJZTNULYLP-UHFFFAOYSA-N -1 0 176.175 1.570 50 0 ADAARM Cc1ccc(CCC(=O)[O-])c(C)n1 82480663 582490799 /nfs/dbraw/zinc/49/07/99/582490799.db2.gz IIQHDBNWFFJEPF-UHFFFAOYSA-N -1 0 179.219 1.716 50 0 ADAARM CCCCCC(=O)N[C@H](C)C(=O)[O-] 2496266 582497994 /nfs/dbraw/zinc/49/79/94/582497994.db2.gz RXDGYXFSRKKYRC-SSDOTTSWSA-N -1 0 187.239 1.156 50 0 ADAARM O=c1nc[n-]c2c(Cl)scc12 238528716 582507961 /nfs/dbraw/zinc/50/79/61/582507961.db2.gz UHDYMZZBGLUPME-UHFFFAOYSA-N -1 0 186.623 1.638 50 0 ADAARM CP(C)(=O)c1ccc(C(=O)[O-])cc1 3165262 582508048 /nfs/dbraw/zinc/50/80/48/582508048.db2.gz GCTILNTUUBVYEF-UHFFFAOYSA-N -1 0 198.158 1.633 50 0 ADAARM CN(C)c1ccc(C(=O)[O-])cc1C=O 196073989 582546716 /nfs/dbraw/zinc/54/67/16/582546716.db2.gz IFCCGEMBQPFLBX-UHFFFAOYSA-N -1 0 193.202 1.263 50 0 ADAARM [CH2]CCC 256080833 582548062 /nfs/dbraw/zinc/54/80/62/582548062.db2.gz WPWHSFAFEBZWBB-UHFFFAOYSA-N -1 0 57.116 1.621 50 0 ADAARM Cc1ccc(-n2cc([O-])nn2)cc1 8132321 582552123 /nfs/dbraw/zinc/55/21/23/582552123.db2.gz CHSCOLBXHVPCSE-UHFFFAOYSA-N -1 0 175.191 1.281 50 0 ADAARM Cc1cc(CCC(=O)[O-])no1 6070215 582664267 /nfs/dbraw/zinc/66/42/67/582664267.db2.gz XSJUUJCTQWMNNG-UHFFFAOYSA-N -1 0 155.153 1.000 50 0 ADAARM O=C([O-])CCC(=O)c1ccccc1F 2378734 582664437 /nfs/dbraw/zinc/66/44/37/582664437.db2.gz DJQBIEXWDRJOTM-UHFFFAOYSA-N -1 0 196.177 1.873 50 0 in-vitro ADAARM C[C@@]1(C(=O)[O-])CCC(F)(F)C1 213852365 582672200 /nfs/dbraw/zinc/67/22/00/582672200.db2.gz RQOUOWUWKACQCO-ZCFIWIBFSA-N -1 0 164.151 1.897 50 0 ADAARM Cc1cc([S@@](=O)[O-])c(C)s1 204284870 582708065 /nfs/dbraw/zinc/70/80/65/582708065.db2.gz KSANVRPBKSWVOB-UHFFFAOYSA-N -1 0 176.262 1.946 50 0 ADAARM Cc1ccc2c(C(=O)[O-])cnn2c1C 196768584 582713261 /nfs/dbraw/zinc/71/32/61/582713261.db2.gz KYNPCXXMNPNXSS-UHFFFAOYSA-N -1 0 190.202 1.649 50 0 ADAARM Cc1cc(C(=O)[O-])c2c(n1)CCCC2 62151865 582715348 /nfs/dbraw/zinc/71/53/48/582715348.db2.gz ZAIVPZAFRHWQNX-UHFFFAOYSA-N -1 0 191.230 1.967 50 0 ADAARM O=Cc1sc(Cl)cc1C(=O)[O-] 757175042 582949491 /nfs/dbraw/zinc/94/94/91/582949491.db2.gz JCZIHHIRUKEFTH-UHFFFAOYSA-N -1 0 190.607 1.912 50 0 ADAARM CCc1cncc([S-])c1 757211013 582950635 /nfs/dbraw/zinc/95/06/35/582950635.db2.gz IUSHSRKMWMYVGN-UHFFFAOYSA-N -1 0 139.223 1.933 50 0 ADAARM CCS[C@@H](C)CC(=O)[O-] 1757857 583082267 /nfs/dbraw/zinc/08/22/67/583082267.db2.gz CFYGRPLJFXVZKY-YFKPBYRVSA-N -1 0 148.227 1.603 50 0 ADAARM C[C@H]1CCCn2c(CC(=O)[O-])cnc21 107183216 583164674 /nfs/dbraw/zinc/16/46/74/583164674.db2.gz QUYJUFWTTOQQMF-ZETCQYMHSA-N -1 0 194.234 1.408 50 0 ADAARM C[C@@H]1CCCn2c(CC(=O)[O-])cnc21 107183214 583164227 /nfs/dbraw/zinc/16/42/27/583164227.db2.gz QUYJUFWTTOQQMF-SSDOTTSWSA-N -1 0 194.234 1.408 50 0 ADAARM Cc1nn(C2CCC2)cc1C(=O)[O-] 107339983 583165384 /nfs/dbraw/zinc/16/53/84/583165384.db2.gz ZRQFPBQPDHDKKV-UHFFFAOYSA-N -1 0 180.207 1.615 50 0 ADAARM Cc1nc2c(o1)CCC[C@H]2CC(=O)[O-] 107361048 583165986 /nfs/dbraw/zinc/16/59/86/583165986.db2.gz BEYMWEGJHMFOTQ-ZETCQYMHSA-N -1 0 195.218 1.878 50 0 ADAARM Cc1nc2c(o1)CCC[C@@H]2CC(=O)[O-] 107361046 583166129 /nfs/dbraw/zinc/16/61/29/583166129.db2.gz BEYMWEGJHMFOTQ-SSDOTTSWSA-N -1 0 195.218 1.878 50 0 ADAARM CCC(=O)c1nc(C(=O)[O-])cs1 201172678 583281932 /nfs/dbraw/zinc/28/19/32/583281932.db2.gz QRYKLYRHEMJTOF-UHFFFAOYSA-N -1 0 185.204 1.434 50 0 ADAARM O=C([O-])Cc1c(F)ccc(F)c1F 396145 583469324 /nfs/dbraw/zinc/46/93/24/583469324.db2.gz QRAZASHLGLHKEB-UHFFFAOYSA-N -1 0 190.120 1.731 50 0 ADAARM CC(C)(C)C(=O)CCC(=O)[O-] 2378783 583470255 /nfs/dbraw/zinc/47/02/55/583470255.db2.gz FSZDZPZFDKTEIM-UHFFFAOYSA-N -1 0 158.197 1.466 50 0 ADAARM Nc1nc2ccc(C(=O)[O-])cc2s1 1848490 583470286 /nfs/dbraw/zinc/47/02/86/583470286.db2.gz ZEAKWWWXCZMODH-UHFFFAOYSA-N -1 0 194.215 1.577 50 0 in-vitro ADAARM CC(C)(C)C(=O)CCCC(=O)[O-] 2378785 583470295 /nfs/dbraw/zinc/47/02/95/583470295.db2.gz SUGPUUGENXAWCC-UHFFFAOYSA-N -1 0 172.224 1.857 50 0 in-vitro ADAARM Fc1ccccc1-c1nn[n-]n1 4831781 1443114762 /nfs/dbraw/zinc/11/47/62/1443114762.db2.gz ZRFGTMYIGSTCSZ-UHFFFAOYSA-N -1 0 164.143 1.006 50 0 in-vitro ADAARM C(=Cc1nnn[n-]1)c1ccccc1 12368433 1443931500 /nfs/dbraw/zinc/93/15/00/1443931500.db2.gz UHYGCMNTYAEAHI-SREVYHEPSA-N -1 0 172.191 1.370 50 0 ADAARM CCCCCCNC(=O)/C=C/C(=O)[O-] 3021496 490002924 /nfs/dbraw/zinc/00/29/24/490002924.db2.gz HXXJDJHHLXEVBZ-VOTSOKGWSA-N -1 0 199.250 1.324 50 0 biogenic ADAARM CCSc1c[nH]c(=O)c(C(=O)[O-])c1 39642721 490014302 /nfs/dbraw/zinc/01/43/02/490014302.db2.gz DIJVHYBRBAUSBM-UHFFFAOYSA-N -1 0 199.231 1.185 50 0 ADAARM CC[C@H](C)c1cc(C(=O)[O-])on1 51690271 490015887 /nfs/dbraw/zinc/01/58/87/490015887.db2.gz XNHGJVDXVQTJQZ-YFKPBYRVSA-N -1 0 169.180 1.886 50 0 in-vitro ADAARM CC[C@@H](C)c1cc(C(=O)[O-])on1 51690270 490016012 /nfs/dbraw/zinc/01/60/12/490016012.db2.gz XNHGJVDXVQTJQZ-RXMQYKEDSA-N -1 0 169.180 1.886 50 0 in-vitro ADAARM S=c1nc(-c2ccccn2)[n-]o1 61881103 490016491 /nfs/dbraw/zinc/01/64/91/490016491.db2.gz IRSOKBPWRNAWAX-UHFFFAOYSA-N -1 0 179.204 1.794 50 0 ADAARM CCn1nc(C(=O)[O-])cc1C1CC1 71498134 490020274 /nfs/dbraw/zinc/02/02/74/490020274.db2.gz IGQPAFZXFRCHSF-UHFFFAOYSA-N -1 0 180.207 1.479 50 0 ADAARM O=Cc1cc(C(=O)[O-])c(Cl)s1 75579976 490022557 /nfs/dbraw/zinc/02/25/57/490022557.db2.gz FLFXZLGOEAUBJF-UHFFFAOYSA-N -1 0 190.607 1.912 50 0 ADAARM Cn1cc(C(=O)[O-])c2ncccc21 75467748 490022631 /nfs/dbraw/zinc/02/26/31/490022631.db2.gz OOWDXELTICDUGT-UHFFFAOYSA-N -1 0 176.175 1.272 50 0 ADAARM O=C([O-])[C@@H]1CCCC[C@@H]1F 76577218 490023289 /nfs/dbraw/zinc/02/32/89/490023289.db2.gz HMVYPUQYKYGDNE-RITPCOANSA-N -1 0 146.161 1.599 50 0 ADAARM O=C([O-])[C@H]1CCCC[C@@H]1F 76577224 490023314 /nfs/dbraw/zinc/02/33/14/490023314.db2.gz HMVYPUQYKYGDNE-WDSKDSINSA-N -1 0 146.161 1.599 50 0 ADAARM O=C([O-])[C@H]1CCCC[C@H]1F 76577228 490023558 /nfs/dbraw/zinc/02/35/58/490023558.db2.gz HMVYPUQYKYGDNE-NTSWFWBYSA-N -1 0 146.161 1.599 50 0 ADAARM O=C([O-])[C@@H]1CCCC[C@H]1F 76577222 490023694 /nfs/dbraw/zinc/02/36/94/490023694.db2.gz HMVYPUQYKYGDNE-PHDIDXHHSA-N -1 0 146.161 1.599 50 0 ADAARM CCC(F)(CC)C(=O)[O-] 104713704 490027267 /nfs/dbraw/zinc/02/72/67/490027267.db2.gz SPSJOVYLMIGWTM-UHFFFAOYSA-N -1 0 134.150 1.599 50 0 ADAARM C[C@H](SC[C@@H]1CCCO1)C(=O)[O-] 19426963 491020940 /nfs/dbraw/zinc/02/09/40/491020940.db2.gz OHEUPOGKVVYHST-BQBZGAKWSA-N -1 0 190.264 1.372 50 0 in-vitro ADAARM CC(C)CO[C@H](C)C(=O)[O-] 19427151 491020963 /nfs/dbraw/zinc/02/09/63/491020963.db2.gz LHFQXDKXNOGPNP-ZCFIWIBFSA-N -1 0 146.186 1.132 50 0 in-vitro ADAARM C[C@H](SC[C@H]1CCCO1)C(=O)[O-] 19426967 491020992 /nfs/dbraw/zinc/02/09/92/491020992.db2.gz OHEUPOGKVVYHST-NKWVEPMBSA-N -1 0 190.264 1.372 50 0 in-vitro ADAARM CC(C)CO[C@@H](C)C(=O)[O-] 19427149 491021000 /nfs/dbraw/zinc/02/10/00/491021000.db2.gz LHFQXDKXNOGPNP-LURJTMIESA-N -1 0 146.186 1.132 50 0 in-vitro ADAARM C[C@@H](SC[C@H]1CCCO1)C(=O)[O-] 19426965 491021001 /nfs/dbraw/zinc/02/10/01/491021001.db2.gz OHEUPOGKVVYHST-RNFRBKRXSA-N -1 0 190.264 1.372 50 0 in-vitro ADAARM O=Cc1ccc2cc(C(=O)[O-])[nH]c2c1 60082339 491021334 /nfs/dbraw/zinc/02/13/34/491021334.db2.gz CSHIQGLSPAUXGW-UHFFFAOYSA-N -1 0 189.170 1.679 50 0 ADAARM Cc1ccc(C(=O)[O-])c(N)c1Cl 83822684 491025185 /nfs/dbraw/zinc/02/51/85/491025185.db2.gz IRDSLZYXLQZMRI-UHFFFAOYSA-N -1 0 185.610 1.929 50 0 ADAARM Cc1cccc(CC(=O)[O-])c1O 84428322 491026570 /nfs/dbraw/zinc/02/65/70/491026570.db2.gz JADFOLPTRGGJBD-UHFFFAOYSA-N -1 0 166.176 1.328 50 0 ADAARM CC[C@@H]1C(=O)CC[C@H](C(=O)[O-])[C@H]1C 257355935 491045892 /nfs/dbraw/zinc/04/58/92/491045892.db2.gz DQRYHACIWBOXLC-FXQIFTODSA-N -1 0 184.235 1.712 50 0 ADAARM Fc1cccc(F)c1-c1nn[n-]n1 3250342 1446102136 /nfs/dbraw/zinc/10/21/36/1446102136.db2.gz XKBCVVLRUDRWND-UHFFFAOYSA-N -1 0 182.133 1.145 50 0 ADAARM c1ccc2c(-c3nn[n-]n3)nccc2c1 4481726 1446345523 /nfs/dbraw/zinc/34/55/23/1446345523.db2.gz VZPRORJCFJCESW-UHFFFAOYSA-N -1 0 197.201 1.415 50 0 ADAARM C[C@@H](OCC(=O)[O-])c1ccccc1 19482441 1188766994 /nfs/dbraw/zinc/76/69/94/1188766994.db2.gz MESVXMAXLWWIFF-MRVPVSSYSA-N -1 0 180.203 1.849 50 0 ADAARM CC1=C([O-])c2ccccc2S1(=O)=O 39208020 1188767615 /nfs/dbraw/zinc/76/76/15/1188767615.db2.gz MQLDRFDZRIIXAS-LURJTMIESA-N -1 0 196.227 1.045 50 0 ADAARM CC1=C([O-])c2ccccc2S1(=O)=O 39208019 1188767652 /nfs/dbraw/zinc/76/76/52/1188767652.db2.gz MQLDRFDZRIIXAS-ZCFIWIBFSA-N -1 0 196.227 1.045 50 0 ADAARM O=C([O-])CCc1ccncc1F 132951744 1188778208 /nfs/dbraw/zinc/77/82/08/1188778208.db2.gz IYPZWKYLDFQUEC-UHFFFAOYSA-N -1 0 169.155 1.238 50 0 ADAARM CC[C@H](O)c1cccc(C(=O)[O-])c1 138389447 1188778945 /nfs/dbraw/zinc/77/89/45/1188778945.db2.gz OJWUBWBZKGEFCQ-VIFPVBQESA-N -1 0 180.203 1.828 50 0 ADAARM CC[C@@H](O)c1cccc(C(=O)[O-])c1 138389579 1188778957 /nfs/dbraw/zinc/77/89/57/1188778957.db2.gz OJWUBWBZKGEFCQ-SECBINFHSA-N -1 0 180.203 1.828 50 0 ADAARM O=C([O-])[C@@H]1C[C@@H]2CCC[C@H]21 196644829 1188783265 /nfs/dbraw/zinc/78/32/65/1188783265.db2.gz NBQCQUSYFDWNAG-RRKCRQDMSA-N -1 0 140.182 1.507 50 0 ADAARM Cc1cc(C)cc(Oc2nnn[n-]2)c1 8577883 1446932030 /nfs/dbraw/zinc/93/20/30/1446932030.db2.gz JCVKYNOWXCOUOL-UHFFFAOYSA-N -1 0 190.206 1.609 50 0 ADAARM Fc1ccc(-c2nn[n-]n2)cc1 2471094 1449769654 /nfs/dbraw/zinc/76/96/54/1449769654.db2.gz DTAOERLWDORJFR-UHFFFAOYSA-N -1 0 164.143 1.006 50 0 ADAARM O=C([O-])CCC(=O)c1ccccn1 2378812 697617671 /nfs/dbraw/zinc/61/76/71/697617671.db2.gz CVKJOHUNVFCNJV-UHFFFAOYSA-N -1 0 179.175 1.129 50 0 in-vitro ADAARM CCCC(=O)CCC(=O)[O-] 2378803 697617721 /nfs/dbraw/zinc/61/77/21/697617721.db2.gz ACHSNZNVVUIPJX-UHFFFAOYSA-N -1 0 144.170 1.220 50 0 ADAARM CC1=C[C@@H](C(=O)[O-])SC1 22015609 697619164 /nfs/dbraw/zinc/61/91/64/697619164.db2.gz KYPGUIGDBIUVIM-YFKPBYRVSA-N -1 0 144.195 1.133 50 0 ADAARM CC(=O)N[C@H](CC(=O)[O-])CC(C)C 39126448 697620433 /nfs/dbraw/zinc/62/04/33/697620433.db2.gz QXVNWFGYESVXFT-QMMMGPOBSA-N -1 0 187.239 1.012 50 0 ADAARM Cc1c(C(=O)[O-])n[nH]c1C(F)(F)F 77587794 697626107 /nfs/dbraw/zinc/62/61/07/697626107.db2.gz WCXHNTHRQUBIRN-UHFFFAOYSA-N -1 0 194.112 1.435 50 0 ADAARM O=C([O-])COc1cncc(Cl)c1 81696537 697626591 /nfs/dbraw/zinc/62/65/91/697626591.db2.gz WEPVZDHUQUUGBH-UHFFFAOYSA-N -1 0 187.582 1.198 50 0 ADAARM CCC([O-])=C1C(=O)CC(C)(C)CC1=O 100267660 697630816 /nfs/dbraw/zinc/63/08/16/697630816.db2.gz SQARRWJOVCLAKY-UHFFFAOYSA-N -1 0 196.246 1.540 50 0 ADAARM O=C([O-])c1noc2c(F)cccc12 200693560 697681551 /nfs/dbraw/zinc/68/15/51/697681551.db2.gz SALREZVATWXFST-UHFFFAOYSA-N -1 0 181.122 1.665 50 0 in-vitro ADAARM O=C([O-])c1cc(C(F)F)no1 307523018 697745709 /nfs/dbraw/zinc/74/57/09/697745709.db2.gz YPRXRMMWUDMDGD-UHFFFAOYSA-N -1 0 163.079 1.310 50 0 ADAARM Cc1cc(C)n2ccc(C(=O)[O-])c2n1 756957836 698086802 /nfs/dbraw/zinc/08/68/02/698086802.db2.gz UVVSYZKSGZJKNJ-UHFFFAOYSA-N -1 0 190.202 1.649 50 0 ADAARM CCc1nc(CC)c(F)c(=O)[n-]1 958528770 698190277 /nfs/dbraw/zinc/19/02/77/698190277.db2.gz URQQCGIYQXUJRY-UHFFFAOYSA-N -1 0 170.187 1.446 50 0 ADAARM CC(=O)C[C@@H](C)CCC(=O)[O-] 118684636 325622083 /nfs/dbraw/zinc/62/20/83/325622083.db2.gz OMUNJJPUXKRNCU-LURJTMIESA-N -1 0 158.197 1.466 50 0 ADAARM COc1cc(N)c(F)cc1C(=O)[O-] 140231654 325623750 /nfs/dbraw/zinc/62/37/50/325623750.db2.gz ZTOPBBGXEHAMTD-UHFFFAOYSA-N -1 0 185.154 1.115 50 0 ADAARM CC(C)(O)c1ccc(C(=O)[O-])c(F)c1 142995499 325624164 /nfs/dbraw/zinc/62/41/64/325624164.db2.gz DTLJHJFPFYANOS-UHFFFAOYSA-N -1 0 198.193 1.751 50 0 ADAARM O=C([O-])c1cc(Cl)c2cc[nH]c2n1 44700206 325602438 /nfs/dbraw/zinc/60/24/38/325602438.db2.gz YCRQKZFBXVQIDE-UHFFFAOYSA-N -1 0 196.593 1.915 50 0 in-vitro ADAARM O=C([O-])c1ccc2[nH]cnc2c1F 238660284 325632922 /nfs/dbraw/zinc/63/29/22/325632922.db2.gz GIFTUWUBDRAGJQ-UHFFFAOYSA-N -1 0 180.138 1.400 50 0 ADAARM O=C([O-])Cc1noc2cc(O)ccc12 238620560 325632924 /nfs/dbraw/zinc/63/29/24/325632924.db2.gz HTSUQRPUOQFRMZ-UHFFFAOYSA-N -1 0 193.158 1.161 50 0 ADAARM CC(C)c1cccnc1CC(=O)[O-] 259406298 325637849 /nfs/dbraw/zinc/63/78/49/325637849.db2.gz SBJFDHNBRYMZNS-UHFFFAOYSA-N -1 0 179.219 1.832 50 0 ADAARM Cc1ccc2c(c1)[C@@H](C(=O)[O-])C2 258649676 325637862 /nfs/dbraw/zinc/63/78/62/325637862.db2.gz ZJCGNJOZSMGECN-VIFPVBQESA-N -1 0 162.188 1.719 50 0 in-vitro ADAARM COc1cc(C(=O)[O-])ccc1C=O 147620120 325624571 /nfs/dbraw/zinc/62/45/71/325624571.db2.gz HYBGYWUQRRQICT-UHFFFAOYSA-N -1 0 180.159 1.206 50 0 ADAARM S=c1ccc(N2CCCCC2)n[nH]1 1227549 132179554 /nfs/dbraw/zinc/17/95/54/132179554.db2.gz SUPPLPGVALQLLO-UHFFFAOYSA-N -1 0 195.291 1.756 50 0 ADAARM O=C([O-])CN1CCCc2ccccc21 4203020 132180684 /nfs/dbraw/zinc/18/06/84/132180684.db2.gz IBNYPYJMTVXJSZ-UHFFFAOYSA-N -1 0 191.230 1.524 50 0 ADAARM CN1CCCc2cc(C(=O)[O-])ccc21 5328843 132180975 /nfs/dbraw/zinc/18/09/75/132180975.db2.gz NSGXPBOALKQVNP-UHFFFAOYSA-N -1 0 191.230 1.767 50 0 ADAARM CN1C[C@@H](C(=O)[O-])Cc2ccccc21 39239083 132190104 /nfs/dbraw/zinc/19/01/04/132190104.db2.gz GBYJSDOGWMGWNZ-VIFPVBQESA-N -1 0 191.230 1.380 50 0 in-vitro ADAARM CN1C[C@H](C(=O)[O-])Cc2ccccc21 39239082 132190227 /nfs/dbraw/zinc/19/02/27/132190227.db2.gz GBYJSDOGWMGWNZ-SECBINFHSA-N -1 0 191.230 1.380 50 0 in-vitro ADAARM CN1CCOc2ccc(C(=O)[O-])cc21 40566588 132190891 /nfs/dbraw/zinc/19/08/91/132190891.db2.gz RVIQTACOFRNOBG-UHFFFAOYSA-N -1 0 193.202 1.213 50 0 in-vitro ADAARM CN1CC[C@H](C(=O)[O-])c2ccccc21 47841542 132191861 /nfs/dbraw/zinc/19/18/61/132191861.db2.gz QMDIFBVFIALGKG-VIFPVBQESA-N -1 0 191.230 1.695 50 0 in-vitro ADAARM CN1CC[C@@H](C(=O)[O-])c2ccccc21 47841544 132191985 /nfs/dbraw/zinc/19/19/85/132191985.db2.gz QMDIFBVFIALGKG-SECBINFHSA-N -1 0 191.230 1.695 50 0 in-vitro ADAARM C[C@H]1CC[C@H](CC(=O)[O-])O1 96585173 133421213 /nfs/dbraw/zinc/42/12/13/133421213.db2.gz VODQLTAWGPQMGI-NTSWFWBYSA-N -1 0 144.170 1.029 50 0 ADAARM C[C@@H]1CCC[C@@H](C(=O)[O-])O1 104730589 133421322 /nfs/dbraw/zinc/42/13/22/133421322.db2.gz WFCIGPLIXGCKJT-RITPCOANSA-N -1 0 144.170 1.029 50 0 ADAARM CO[C@H](C(=O)[O-])C1CCCC1 107159181 133421369 /nfs/dbraw/zinc/42/13/69/133421369.db2.gz QBQKPIZWLMCGBU-ZETCQYMHSA-N -1 0 158.197 1.276 50 0 ADAARM CO[C@H](C(=O)[O-])C1CCCCC1 107163747 133421451 /nfs/dbraw/zinc/42/14/51/133421451.db2.gz GXQRZUWJYFTHSP-QMMMGPOBSA-N -1 0 172.224 1.666 50 0 in-vitro ADAARM Nc1cc(F)c(CC(=O)[O-])cc1F 145695838 133421795 /nfs/dbraw/zinc/42/17/95/133421795.db2.gz PKKTVQZVTMKLQW-UHFFFAOYSA-N -1 0 187.145 1.174 50 0 ADAARM O=C([O-])c1ncnc2sccc12 407985579 133441556 /nfs/dbraw/zinc/44/15/56/133441556.db2.gz VOXKHPSKDOLCAC-UHFFFAOYSA-N -1 0 180.188 1.390 50 0 ADAARM CSc1ccc(C(=O)[O-])c(O)c1 16125121 136407625 /nfs/dbraw/zinc/40/76/25/136407625.db2.gz DTLRWJMFYFRILZ-UHFFFAOYSA-N -1 0 184.216 1.812 50 0 in-vitro ADAARM COc1cc(Cl)cnc1C(=O)[O-] 214889104 136416558 /nfs/dbraw/zinc/41/65/58/136416558.db2.gz ZIRPEVXBEZKGKY-UHFFFAOYSA-N -1 0 187.582 1.442 50 0 in-vitro ADAARM O=c1oc2cc([O-])ccc2s1 2181 342923622 /nfs/dbraw/zinc/92/36/22/342923622.db2.gz SLYPOVJCSQHITR-UHFFFAOYSA-N -1 0 168.173 1.560 50 0 world ADAARM Cc1ccccc1OCC(=O)[O-] 80893 342925763 /nfs/dbraw/zinc/92/57/63/342925763.db2.gz QJVXBRUGKLCUMY-UHFFFAOYSA-N -1 0 166.176 1.458 50 0 in-vitro ADAARM Cc1cc(C)n2nc(C(=O)[O-])cc2n1 98389 342926916 /nfs/dbraw/zinc/92/69/16/342926916.db2.gz NJJMZMNKPOVXQM-UHFFFAOYSA-N -1 0 191.190 1.044 50 0 in-vitro ADAARM CC[C@@H](Oc1ccccc1)C(=O)[O-] 119448 342927193 /nfs/dbraw/zinc/92/71/93/342927193.db2.gz TVSPPYGAFOVROT-SECBINFHSA-N -1 0 180.203 1.929 50 0 in-vitro ADAARM CC1(C)[C@]2(C)CC[C@@]1(C(=O)[O-])OC2=O 120615 342927219 /nfs/dbraw/zinc/92/72/19/342927219.db2.gz KPWKPGFLZGMMFX-ZJUUUORDSA-N -1 0 198.218 1.193 50 0 biogenic,in-vitro ADAARM Cc1cc(C)c2c([O-])csc2n1 120811 342927455 /nfs/dbraw/zinc/92/74/55/342927455.db2.gz UNQPXCPQBYBKCL-UHFFFAOYSA-N -1 0 179.244 1.987 50 0 ADAARM Nc1ccc(Cl)c(C(=O)[O-])c1 152575 342928568 /nfs/dbraw/zinc/92/85/68/342928568.db2.gz GVCFFVPEOLCYNN-UHFFFAOYSA-N -1 0 171.583 1.620 50 0 ADAARM Cc1ccc(C(=O)[O-])c(Cl)n1 156391 342928909 /nfs/dbraw/zinc/92/89/09/342928909.db2.gz ACQXHCHKMFYDPM-UHFFFAOYSA-N -1 0 171.583 1.742 50 0 in-vitro ADAARM O=C([O-])c1ccc[nH]c1=S 155240 342928911 /nfs/dbraw/zinc/92/89/11/342928911.db2.gz WYKHFQKONWMWQM-UHFFFAOYSA-N -1 0 155.178 1.442 50 0 in-vitro ADAARM O=C([O-])C1(c2ccccc2)CC1 155890 342928938 /nfs/dbraw/zinc/92/89/38/342928938.db2.gz IWWCCNVRNHTGLV-UHFFFAOYSA-N -1 0 162.188 1.803 50 0 ADAARM Cc1cc(O)c(C)c(O)c1C(=O)[O-] 156441 342928944 /nfs/dbraw/zinc/92/89/44/342928944.db2.gz VHNLJRRECIZZPX-UHFFFAOYSA-N -1 0 182.175 1.413 50 0 biogenic,in-vitro ADAARM Cc1cc(C)nc(SCC(=O)[O-])n1 155563 342928948 /nfs/dbraw/zinc/92/89/48/342928948.db2.gz ZISGTWODACVVLQ-UHFFFAOYSA-N -1 0 198.247 1.270 50 0 in-vitro ADAARM Cc1cc(C(=O)[O-])cc(C)c1O 156581 342929285 /nfs/dbraw/zinc/92/92/85/342929285.db2.gz OMNHTTWQSSUZHO-UHFFFAOYSA-N -1 0 166.176 1.707 50 0 ADAARM Cc1c(O)cc(C(=O)[O-])cc1O 157336 342929289 /nfs/dbraw/zinc/92/92/89/342929289.db2.gz KMRRXSZDSGYLCD-UHFFFAOYSA-N -1 0 168.148 1.104 50 0 in-vitro ADAARM Cc1nc(C)c(C(=O)[O-])s1 158615 342929719 /nfs/dbraw/zinc/92/97/19/342929719.db2.gz MQGBARXPCXAFRZ-UHFFFAOYSA-N -1 0 157.194 1.458 50 0 in-vitro ADAARM O=C([O-])c1ccc2c(c1)OCO2 158540 342929747 /nfs/dbraw/zinc/92/97/47/342929747.db2.gz VDVJGIYXDVPQLP-UHFFFAOYSA-N -1 0 166.132 1.114 50 0 endogenous,in-man ADAARM O=C([O-])c1ccc2ncccc2c1 158605 342929759 /nfs/dbraw/zinc/92/97/59/342929759.db2.gz VXGYRCVTBHVXMZ-UHFFFAOYSA-N -1 0 173.171 1.933 50 0 in-vitro ADAARM Cc1ccc2c([O-])cc(=O)oc2c1 58062 342925338 /nfs/dbraw/zinc/92/53/38/342925338.db2.gz MHZZDYJKWIQMFN-UHFFFAOYSA-N -1 0 176.171 1.807 50 0 in-vitro ADAARM Cc1ccc(F)cc1C(=O)[O-] 167088 342930881 /nfs/dbraw/zinc/93/08/81/342930881.db2.gz JVBLXLBINTYFPR-UHFFFAOYSA-N -1 0 154.140 1.832 50 0 in-vitro ADAARM CC1(C)[C@]2(C(=O)[O-])CC[C@@]1(C)C(=O)C2 167264 342930883 /nfs/dbraw/zinc/93/08/83/342930883.db2.gz RKFCLVFAFZYVCG-WDEREUQCSA-N -1 0 196.246 1.857 50 0 ADAARM Cc1ccc(C(=O)[O-])c(N)c1 167235 342930893 /nfs/dbraw/zinc/93/08/93/342930893.db2.gz RPGKFFKUTVJVPY-UHFFFAOYSA-N -1 0 151.165 1.275 50 0 in-vitro,metabolite ADAARM CC(C)c1nnsc1C(=O)[O-] 166275 342930894 /nfs/dbraw/zinc/93/08/94/342930894.db2.gz PKBQERAJZXEWRH-UHFFFAOYSA-N -1 0 172.209 1.360 50 0 in-vitro ADAARM Cc1ccccc1OCCC(=O)[O-] 203312 342931654 /nfs/dbraw/zinc/93/16/54/342931654.db2.gz WDBZEBXYXWWDPJ-UHFFFAOYSA-N -1 0 180.203 1.849 50 0 in-vitro ADAARM Cc1ccc2cccc([O-])c2[n+]1[O-] 235901 342932060 /nfs/dbraw/zinc/93/20/60/342932060.db2.gz HFRZWXVRWSIHNU-UHFFFAOYSA-N -1 0 175.187 1.487 50 0 in-vitro ADAARM COc1ccccc1O[C@H](C)C(=O)[O-] 265140 342932412 /nfs/dbraw/zinc/93/24/12/342932412.db2.gz OPYAFQUFAKCNPN-SSDOTTSWSA-N -1 0 196.202 1.547 50 0 biogenic,in-vitro ADAARM Cc1n[nH]c(C)c1CCC(=O)[O-] 265290 342932422 /nfs/dbraw/zinc/93/24/22/342932422.db2.gz NKTYLFMWIMKAKT-UHFFFAOYSA-N -1 0 168.196 1.044 50 0 in-vitro ADAARM CCCC([O-])=C1C(=O)C=C(C)OC1=O 283073 342932863 /nfs/dbraw/zinc/93/28/63/342932863.db2.gz ZBZPXCSVZBFCKW-VIFPVBQESA-N -1 0 196.202 1.002 50 0 ADAARM C[C@H](CC(=O)[O-])[C@H]1CCCO1 291737 342932875 /nfs/dbraw/zinc/93/28/75/342932875.db2.gz BRDOSYLBBARPLO-RNFRBKRXSA-N -1 0 158.197 1.276 50 0 biogenic ADAARM CC(C)n1cc(C(=O)[O-])cn1 279972 342932881 /nfs/dbraw/zinc/93/28/81/342932881.db2.gz VGEBYDKBJHWBGS-UHFFFAOYSA-N -1 0 154.169 1.162 50 0 in-vitro ADAARM CC1(C)C[C@H](C(=O)[O-])CCO1 323259 342933216 /nfs/dbraw/zinc/93/32/16/342933216.db2.gz GRROPKFZKZZTQE-ZCFIWIBFSA-N -1 0 158.197 1.276 50 0 biogenic,in-vitro ADAARM Cc1cc(C(=O)[O-])c(C)o1 158518 342929781 /nfs/dbraw/zinc/92/97/81/342929781.db2.gz CNTHHNPBADVTRY-UHFFFAOYSA-N -1 0 140.138 1.595 50 0 in-vitro ADAARM O=C([O-])c1ccc2ncsc2c1 158619 342929785 /nfs/dbraw/zinc/92/97/85/342929785.db2.gz DMPZJACLHDWUFS-UHFFFAOYSA-N -1 0 179.200 1.995 50 0 in-vitro ADAARM Cc1cc(C)c(C(=O)[O-])[nH]1 158866 342929787 /nfs/dbraw/zinc/92/97/87/342929787.db2.gz XQGVQRPSTODODM-UHFFFAOYSA-N -1 0 139.154 1.330 50 0 in-vitro ADAARM O=C([O-])c1ccc2snnc2c1 158667 342929788 /nfs/dbraw/zinc/92/97/88/342929788.db2.gz OUIALVLMUYKKKS-UHFFFAOYSA-N -1 0 180.188 1.390 50 0 in-vitro ADAARM Cc1nc(C(=O)[O-])cs1 158613 342929790 /nfs/dbraw/zinc/92/97/90/342929790.db2.gz ZHDRDZMTEOIWSX-UHFFFAOYSA-N -1 0 143.167 1.150 50 0 in-vitro ADAARM O=C([O-])c1nc2ccccc2s1 158621 342929794 /nfs/dbraw/zinc/92/97/94/342929794.db2.gz UUVDQMYRPUHXPB-UHFFFAOYSA-N -1 0 179.200 1.995 50 0 in-vitro ADAARM Cc1cc(C(=O)[O-])c(C)n1C 158647 342929797 /nfs/dbraw/zinc/92/97/97/342929797.db2.gz JTEBLTWGSAXWEE-UHFFFAOYSA-N -1 0 153.181 1.340 50 0 ADAARM Cc1cc(=O)c2ccc([O-])cc2o1 161021 342930170 /nfs/dbraw/zinc/93/01/70/342930170.db2.gz QIPBSGDZHKDNNJ-UHFFFAOYSA-N -1 0 176.171 1.807 50 0 in-vitro ADAARM O=Cc1ccc(C(=O)[O-])s1 334108 342934026 /nfs/dbraw/zinc/93/40/26/342934026.db2.gz VFEAMMGYJFFXKV-UHFFFAOYSA-N -1 0 156.162 1.259 50 0 in-vitro ADAARM C[C@H](Oc1ccc(O)cc1)C(=O)[O-] 389526 342935945 /nfs/dbraw/zinc/93/59/45/342935945.db2.gz AQIHDXGKQHFBNW-LURJTMIESA-N -1 0 182.175 1.244 50 0 in-vitro ADAARM CCc1ccccc1NCC(=O)[O-] 389312 342935957 /nfs/dbraw/zinc/93/59/57/342935957.db2.gz BEEISGQEGPVCKL-UHFFFAOYSA-N -1 0 179.219 1.746 50 0 ADAARM O=C([O-])Cc1ccc(F)cc1F 388531 342935967 /nfs/dbraw/zinc/93/59/67/342935967.db2.gz QPKZIGHNRLZBCL-UHFFFAOYSA-N -1 0 172.130 1.592 50 0 in-vitro ADAARM O=C([O-])Cc1ccc(F)c(F)c1 388532 342936004 /nfs/dbraw/zinc/93/60/04/342936004.db2.gz YCAKYFIYUHHCKW-UHFFFAOYSA-N -1 0 172.130 1.592 50 0 in-vitro ADAARM [O-]c1c(F)cc(F)cc1F 389659 342936006 /nfs/dbraw/zinc/93/60/06/342936006.db2.gz QQFWMPUXPLBWTG-UHFFFAOYSA-N -1 0 148.083 1.810 50 0 in-vitro ADAARM CC[C@H](C)C(=O)[O-] 391203 342936259 /nfs/dbraw/zinc/93/62/59/342936259.db2.gz WLAMNBDJUVNPJU-BYPYZUCNSA-N -1 0 102.133 1.117 50 0 endogenous,in-man ADAARM Cc1ccccc1NCC(=O)[O-] 390155 342936304 /nfs/dbraw/zinc/93/63/04/342936304.db2.gz DYPOHVRBXIPFIK-UHFFFAOYSA-N -1 0 165.192 1.492 50 0 in-vitro ADAARM Cc1cccc(-n2nn[n-]c2=S)c1 390379 342936386 /nfs/dbraw/zinc/93/63/86/342936386.db2.gz KGKMQZXVDKMKRL-UHFFFAOYSA-N -1 0 192.247 1.259 50 0 in-vitro ADAARM COC(=O)c1c(C)cc(O)cc1O 391406 342936390 /nfs/dbraw/zinc/93/63/90/342936390.db2.gz NCCWCZLEACWJIN-UHFFFAOYSA-N -1 0 182.175 1.193 50 0 biogenic,in-vitro ADAARM Cc1cc(O)c(C(=O)[O-])c(O)c1 391412 342936396 /nfs/dbraw/zinc/93/63/96/342936396.db2.gz YBZAVRDNSPUMFK-UHFFFAOYSA-N -1 0 168.148 1.104 50 0 in-vitro ADAARM C[C@H](CC(=O)c1ccccc1)C(=O)[O-] 395530 342937533 /nfs/dbraw/zinc/93/75/33/342937533.db2.gz ICXWGAZLLKCSAT-MRVPVSSYSA-N -1 0 192.214 1.980 50 0 in-vitro ADAARM CNC(=O)c1ccccc1[S-] 397122 342937915 /nfs/dbraw/zinc/93/79/15/342937915.db2.gz VIFOAZNEQRHREM-UHFFFAOYSA-N -1 0 167.233 1.335 50 0 ADAARM CC1=CC([O-])=C(C(C)(C)C)C(=O)C1=O 434228 342939476 /nfs/dbraw/zinc/93/94/76/342939476.db2.gz BHNQPDKJXWYKRU-UHFFFAOYSA-N -1 0 194.230 1.943 50 0 ADAARM Cc1c(C(=O)[O-])[nH]c2c1C(=O)CCC2 564747 342941274 /nfs/dbraw/zinc/94/12/74/342941274.db2.gz ZMEOOHFAIWNZLT-UHFFFAOYSA-N -1 0 193.202 1.540 50 0 in-vitro ADAARM Cc1ccc(C)n1[C@@H](C)C(=O)[O-] 873913 342941661 /nfs/dbraw/zinc/94/16/61/342941661.db2.gz KMPVHPUUCYAQFR-QMMMGPOBSA-N -1 0 167.208 1.751 50 0 ADAARM O=c1[n-]nnn1-c1ccccc1Cl 1007489 342942880 /nfs/dbraw/zinc/94/28/80/342942880.db2.gz NTLCSWYRVIMNEI-UHFFFAOYSA-N -1 0 196.597 1.021 50 0 in-vitro ADAARM O=C([O-])C[C@@H]1CCc2ccccc2N1 1433272 342945235 /nfs/dbraw/zinc/94/52/35/342945235.db2.gz AMVYWECHDZNEQM-VIFPVBQESA-N -1 0 191.230 1.888 50 0 ADAARM O=C([O-])CC1CCC1 1439023 342945284 /nfs/dbraw/zinc/94/52/84/342945284.db2.gz FQRMJJJRCOMBKG-UHFFFAOYSA-N -1 0 114.144 1.261 50 0 in-vitro ADAARM O=C([O-])C[C@H]1CCc2ccccc2N1 1433273 342945294 /nfs/dbraw/zinc/94/52/94/342945294.db2.gz AMVYWECHDZNEQM-SECBINFHSA-N -1 0 191.230 1.888 50 0 ADAARM Cc1ccc(O[C@@H](C)C(=O)[O-])cc1 1459064 342945712 /nfs/dbraw/zinc/94/57/12/342945712.db2.gz BTQZPXFENISXER-QMMMGPOBSA-N -1 0 180.203 1.847 50 0 in-vitro ADAARM O=C([O-])c1ccc2ncccc2n1 1529138 342946179 /nfs/dbraw/zinc/94/61/79/342946179.db2.gz XCFUFRWRMISKRZ-UHFFFAOYSA-N -1 0 174.159 1.328 50 0 in-vitro ADAARM Oc1ccc(C(F)(F)F)nc1 1529156 342946181 /nfs/dbraw/zinc/94/61/81/342946181.db2.gz VFOBDHYPESAMAF-UHFFFAOYSA-N -1 0 163.098 1.806 50 0 in-vitro ADAARM Cc1ccc(N)c([S-])c1 1564425 342947922 /nfs/dbraw/zinc/94/79/22/342947922.db2.gz VUMZNLOQJGKGNE-UHFFFAOYSA-N -1 0 139.223 1.866 50 0 ADAARM Cc1cc(O)cc(C(=O)[O-])c1 1646464 342954246 /nfs/dbraw/zinc/95/42/46/342954246.db2.gz CFXOUQXGRQXUSE-UHFFFAOYSA-N -1 0 152.149 1.399 50 0 ADAARM Cc1cc(C(=O)[O-])cc(C)c1N 1670387 342955971 /nfs/dbraw/zinc/95/59/71/342955971.db2.gz NZEOOPXCKUWJDQ-UHFFFAOYSA-N -1 0 165.192 1.584 50 0 in-vitro ADAARM CC[C@]([NH3+])(C(=O)[O-])c1ccc(F)cc1 1669708 342955974 /nfs/dbraw/zinc/95/59/74/342955974.db2.gz LMDGQKYLPGTGPR-SNVBAGLBSA-N -1 0 197.209 1.474 50 0 in-vitro ADAARM CC[C@](O)(CC(=O)[O-])c1ccccc1 1669235 342955985 /nfs/dbraw/zinc/95/59/85/342955985.db2.gz AABQFWMUVKJALN-NSHDSACASA-N -1 0 194.230 1.759 50 0 ADAARM CC1CCN(C(=S)[S-])CC1 1668593 342955990 /nfs/dbraw/zinc/95/59/90/342955990.db2.gz SQYUNWIIERBBEU-UHFFFAOYSA-N -1 0 175.322 1.933 50 0 ADAARM NC(=O)c1cc2ccccc2cc1O 1669743 342956010 /nfs/dbraw/zinc/95/60/10/342956010.db2.gz NFTNTGFZYSCPSK-UHFFFAOYSA-N -1 0 187.198 1.644 50 0 in-vitro ADAARM CCCCCC[P@@](=O)([O-])O 1756478 342963853 /nfs/dbraw/zinc/96/38/53/342963853.db2.gz GJWAEWLHSDGBGG-UHFFFAOYSA-N -1 0 166.157 1.744 50 0 in-vitro ADAARM Cc1cccc2c1[C@H](C(=O)[O-])CC2=O 1761994 342964217 /nfs/dbraw/zinc/96/42/17/342964217.db2.gz DNUXLYCNEUZECP-MRVPVSSYSA-N -1 0 190.198 1.750 50 0 ADAARM CC(C)[C@H](F)C(=O)[O-] 2039424 342968575 /nfs/dbraw/zinc/96/85/75/342968575.db2.gz DPPSUGSPUHMWEH-BYPYZUCNSA-N -1 0 120.123 1.065 50 0 in-vitro ADAARM CC[C@H](C)CCC(=O)[O-] 2039451 342968593 /nfs/dbraw/zinc/96/85/93/342968593.db2.gz DIVCBWJKVSFZKJ-LURJTMIESA-N -1 0 130.187 1.897 50 0 in-vitro ADAARM CCCCCC[C@H](O)CC(=O)[O-] 2009963 342966460 /nfs/dbraw/zinc/96/64/60/342966460.db2.gz XBUXARJOYUQNTC-QMMMGPOBSA-N -1 0 174.240 1.792 50 0 endogenous,in-man ADAARM Cc1ccc2c(c1)OCC2=O 2016424 342966869 /nfs/dbraw/zinc/96/68/69/342966869.db2.gz VHAUANQYMZUJPS-UHFFFAOYSA-N -1 0 148.161 1.570 50 0 ADAARM CCCCCS(=O)(=O)[O-] 2539606 342975443 /nfs/dbraw/zinc/97/54/43/342975443.db2.gz RJQRCOMHVBLQIH-UHFFFAOYSA-N -1 0 152.215 1.064 50 0 in-vitro ADAARM Cc1cc(C(=O)[O-])nn1C(F)F 2537901 342975454 /nfs/dbraw/zinc/97/54/54/342975454.db2.gz TUXYFJUEAARJQQ-UHFFFAOYSA-N -1 0 176.122 1.285 50 0 in-vitro ADAARM CCn1ncc(CCC(=O)[O-])c1C 2538728 342975457 /nfs/dbraw/zinc/97/54/57/342975457.db2.gz FTPSKMSZVMRVIZ-UHFFFAOYSA-N -1 0 182.223 1.229 50 0 ADAARM Cc1cc(C(F)F)nn1CC(=O)[O-] 2549538 342976269 /nfs/dbraw/zinc/97/62/69/342976269.db2.gz ZHCDOVBRCTYUSV-UHFFFAOYSA-N -1 0 190.149 1.214 50 0 in-vitro ADAARM C[C@](O)(C(=O)[O-])c1ccc(F)cc1 2547705 342976343 /nfs/dbraw/zinc/97/63/43/342976343.db2.gz ZZCVUIWOTANGSM-SECBINFHSA-N -1 0 184.166 1.118 50 0 ADAARM Cc1c(Cl)cnn1[C@H](C)C(=O)[O-] 2549501 342976346 /nfs/dbraw/zinc/97/63/46/342976346.db2.gz GTNFPPNAZPLJKR-RXMQYKEDSA-N -1 0 188.614 1.491 50 0 ADAARM CCc1ccccc1NC(=O)C(=O)[O-] 2786946 342979999 /nfs/dbraw/zinc/97/99/99/342979999.db2.gz WDZMNPJDVPTESD-UHFFFAOYSA-N -1 0 193.202 1.272 50 0 in-vitro ADAARM CCc1n[n-]c(=NC(=O)OC)s1 2746634 342980099 /nfs/dbraw/zinc/98/00/99/342980099.db2.gz WONOAHAPXLECGW-UHFFFAOYSA-N -1 0 187.224 1.279 50 0 ADAARM Cc1cccc(C[P@@](=O)([O-])O)c1 2524675 342974055 /nfs/dbraw/zinc/97/40/55/342974055.db2.gz YSZXYVIDVAUMLH-UHFFFAOYSA-N -1 0 186.147 1.673 50 0 in-vitro ADAARM CCn1cc(CCC(=O)[O-])c(C)n1 2538727 342975405 /nfs/dbraw/zinc/97/54/05/342975405.db2.gz YSVDCKWQELXQCN-UHFFFAOYSA-N -1 0 182.223 1.229 50 0 in-vitro ADAARM CCc1ccc(OC)c(CC(=O)[O-])c1 3750755 342984465 /nfs/dbraw/zinc/98/44/65/342984465.db2.gz ZQFQKUSVDFEEAB-UHFFFAOYSA-N -1 0 194.230 1.885 50 0 in-vitro ADAARM Cc1ccc2nc(C(=O)[O-])cn2c1 3742147 342984513 /nfs/dbraw/zinc/98/45/13/342984513.db2.gz RFSQTKHVHYSKLX-UHFFFAOYSA-N -1 0 176.175 1.341 50 0 in-vitro ADAARM Cc1nc(=O)c(-c2ccccc2)n[n-]1 3881048 342985770 /nfs/dbraw/zinc/98/57/70/342985770.db2.gz OUSYWCQYMPDAEO-UHFFFAOYSA-N -1 0 187.202 1.140 50 0 in-vitro ADAARM Cc1cc(C(=O)[O-])cc(C)n1 3881057 342985774 /nfs/dbraw/zinc/98/57/74/342985774.db2.gz JRJLLMLYUFAZOM-UHFFFAOYSA-N -1 0 151.165 1.397 50 0 in-vitro ADAARM CCCC[C@@H]1[NH2+][C@H](C(=O)[O-])CS1 3584671 342982468 /nfs/dbraw/zinc/98/24/68/342982468.db2.gz PLPKWDIJKMEYHO-NKWVEPMBSA-N -1 0 189.280 1.292 50 0 ADAARM CC1=C(C(=O)[O-])CCCO1 4280894 342990108 /nfs/dbraw/zinc/99/01/08/342990108.db2.gz LPCRMEXGDMZEMF-UHFFFAOYSA-N -1 0 142.154 1.155 50 0 in-vitro ADAARM CCc1ccc(O)c(C=O)c1 4290796 342990114 /nfs/dbraw/zinc/99/01/14/342990114.db2.gz XSTCLZHMZASDDK-UHFFFAOYSA-N -1 0 150.177 1.767 50 0 ADAARM CCc1n[nH]c(=S)n1C1CC1 4291274 342990120 /nfs/dbraw/zinc/99/01/20/342990120.db2.gz HIXDKEVUCPHBTH-UHFFFAOYSA-N -1 0 169.253 1.838 50 0 ADAARM Cc1cc(O)c(C=O)cc1C 4290759 342990157 /nfs/dbraw/zinc/99/01/57/342990157.db2.gz PWFKERWVXUISSK-UHFFFAOYSA-N -1 0 150.177 1.822 50 0 in-vitro ADAARM CN(C)c1ccc(CCC(=O)[O-])cc1 3888869 342986113 /nfs/dbraw/zinc/98/61/13/342986113.db2.gz YEETZXRKMHAPRM-UHFFFAOYSA-N -1 0 193.246 1.770 50 0 in-vitro ADAARM CCCCn1[n-]c(C)cc1=O 4204334 342988531 /nfs/dbraw/zinc/98/85/31/342988531.db2.gz URLKJZYEIINRBY-UHFFFAOYSA-N -1 0 154.213 1.395 50 0 in-vitro ADAARM C[C@H](Nc1ccc(F)cc1)C(=O)[O-] 4264422 342989665 /nfs/dbraw/zinc/98/96/65/342989665.db2.gz LSUMRSDDJQOTNQ-LURJTMIESA-N -1 0 183.182 1.711 50 0 ADAARM C[C@H]1CC=C(C(=O)[O-])CC1 4353047 342991141 /nfs/dbraw/zinc/99/11/41/342991141.db2.gz GEFNPBHICGXNLA-LURJTMIESA-N -1 0 140.182 1.817 50 0 in-vitro ADAARM CC(C)c1cc(C(=O)[O-])n(C)n1 4503354 342992193 /nfs/dbraw/zinc/99/21/93/342992193.db2.gz FJPHBZNCWOYBDN-UHFFFAOYSA-N -1 0 168.196 1.242 50 0 in-vitro ADAARM C[C@@]12CC[C@@H](CC1=O)[C@@]2(C)C(=O)[O-] 4831212 342996134 /nfs/dbraw/zinc/99/61/34/342996134.db2.gz LGEPPIZTYFKCQZ-QUNWWBBNSA-N -1 0 182.219 1.466 50 0 ADAARM CN(C)c1ccc(N)cc1C(=O)[O-] 4301619 342990470 /nfs/dbraw/zinc/99/04/70/342990470.db2.gz OROBFLSZISKPSY-UHFFFAOYSA-N -1 0 180.207 1.033 50 0 in-vitro ADAARM CCc1nnc2sc(=S)[n-]n12 5599585 343005509 /nfs/dbraw/zinc/00/55/09/343005509.db2.gz QPPYXBQCWBDLLO-UHFFFAOYSA-N -1 0 186.265 1.037 50 0 ADAARM CCc1ccc([C@H](O)C(=O)[O-])cc1 5599569 343005562 /nfs/dbraw/zinc/00/55/62/343005562.db2.gz PLHZACRKKPHOIT-VIFPVBQESA-N -1 0 180.203 1.367 50 0 ADAARM CCC(C)(C)C(=O)C(=O)[O-] 5711108 343006713 /nfs/dbraw/zinc/00/67/13/343006713.db2.gz VOOLHWPXPFEYAH-UHFFFAOYSA-N -1 0 144.170 1.076 50 0 in-vitro ADAARM CC(C)c1n[nH]cc1C(=O)[O-] 5799185 343008585 /nfs/dbraw/zinc/00/85/85/343008585.db2.gz SWNONMWOFAXQHM-UHFFFAOYSA-N -1 0 154.169 1.231 50 0 in-vitro ADAARM CC[C@@](O)(CC(=O)[O-])c1ccccc1 6002461 343011145 /nfs/dbraw/zinc/01/11/45/343011145.db2.gz AABQFWMUVKJALN-LLVKDONJSA-N -1 0 194.230 1.759 50 0 ADAARM C[C@]1(c2ccccc2)OC(=O)[N-]C1=O 6067262 343011974 /nfs/dbraw/zinc/01/19/74/343011974.db2.gz AERVPXQMQIOPCS-SNVBAGLBSA-N -1 0 191.186 1.168 50 0 ADAARM C[C@H]1Cc2cccc(C(=O)[O-])c2O1 6066778 343011984 /nfs/dbraw/zinc/01/19/84/343011984.db2.gz HWCCVMGTQFWJSS-LURJTMIESA-N -1 0 178.187 1.708 50 0 in-vitro ADAARM C[C@]1(C(=O)[O-])CCOc2ccccc21 5882582 343009158 /nfs/dbraw/zinc/00/91/58/343009158.db2.gz KHAVLDCFXFKBLD-NSHDSACASA-N -1 0 192.214 1.811 50 0 ADAARM C[C@H](Oc1ccccc1F)C(=O)[O-] 6678532 343016058 /nfs/dbraw/zinc/01/60/58/343016058.db2.gz MMWXPDDADHYFFS-LURJTMIESA-N -1 0 184.166 1.678 50 0 in-vitro ADAARM Cc1cc(C)n([C@H](C(=O)[O-])C(C)C)n1 6667671 343016072 /nfs/dbraw/zinc/01/60/72/343016072.db2.gz PQVPFTNOPVBDTO-VIFPVBQESA-N -1 0 196.250 1.782 50 0 ADAARM Cc1n[nH]c(C)c1[C@@H](C)C(=O)[O-] 9694726 343021784 /nfs/dbraw/zinc/02/17/84/343021784.db2.gz NZNHRSWYGFKKBQ-SCSAIBSYSA-N -1 0 168.196 1.215 50 0 in-vitro ADAARM CCn1cnc2cc(C(=O)[O-])ccc21 9280131 343021789 /nfs/dbraw/zinc/02/17/89/343021789.db2.gz UZOGKIHRCJXBPG-UHFFFAOYSA-N -1 0 190.202 1.754 50 0 ADAARM C[C@H]1C(=O)Nc2ccc(C(=O)[O-])cc21 11730206 343024046 /nfs/dbraw/zinc/02/40/46/343024046.db2.gz ZJEIYTWOLUIVIH-RXMQYKEDSA-N -1 0 191.186 1.440 50 0 ADAARM Cc1nc(C(=O)[O-])c(C)s1 11766514 343024590 /nfs/dbraw/zinc/02/45/90/343024590.db2.gz AFHYBEFNQLGRFV-UHFFFAOYSA-N -1 0 157.194 1.458 50 0 in-vitro ADAARM CC(C)c1nccn1[C@H](C)C(=O)[O-] 13426462 343034745 /nfs/dbraw/zinc/03/47/45/343034745.db2.gz QMNCDROLDBBKDH-SSDOTTSWSA-N -1 0 182.223 1.652 50 0 ADAARM CC(C)c1ncc(C(=O)[O-])cn1 14608600 343039575 /nfs/dbraw/zinc/03/95/75/343039575.db2.gz UDIFLHTYAHFUAJ-UHFFFAOYSA-N -1 0 166.180 1.298 50 0 in-vitro ADAARM Cc1cc(O)c(C=O)c([O-])c1Cl 13385917 343034629 /nfs/dbraw/zinc/03/46/29/343034629.db2.gz IOTAGSGSURFFDS-UHFFFAOYSA-N -1 0 186.594 1.872 50 0 in-vitro ADAARM CC(C)Oc1ccc(C=O)c(O)c1 15423230 343041768 /nfs/dbraw/zinc/04/17/68/343041768.db2.gz NXEOENJLPLWXCN-UHFFFAOYSA-N -1 0 180.203 1.992 50 0 ADAARM CCc1cncc(C(=O)[O-])c1 15205584 343041786 /nfs/dbraw/zinc/04/17/86/343041786.db2.gz NAYFQDVGAZMKLL-UHFFFAOYSA-N -1 0 151.165 1.342 50 0 in-vitro ADAARM CCc1ccc([S@](=O)[O-])cc1 15774002 343042796 /nfs/dbraw/zinc/04/27/96/343042796.db2.gz DBWIXIGUNHMVPO-UHFFFAOYSA-N -1 0 170.233 1.830 50 0 in-vitro ADAARM Cc1csc2c(=O)nc[n-]c12 18204419 343048260 /nfs/dbraw/zinc/04/82/60/343048260.db2.gz KJTYNZWEAIRZHT-UHFFFAOYSA-N -1 0 166.205 1.293 50 0 in-vitro ADAARM CCCC[C@H]1C[C@H]1C(=O)[O-] 19093882 343051051 /nfs/dbraw/zinc/05/10/51/343051051.db2.gz LITGHZCLHRJIAM-NKWVEPMBSA-N -1 0 142.198 1.897 50 0 in-vitro ADAARM CC(C)[C@@H]1C[C@@H](C(=O)[O-])CCO1 19093593 343051056 /nfs/dbraw/zinc/05/10/56/343051056.db2.gz OANZNLSVCHRGLN-YUMQZZPRSA-N -1 0 172.224 1.522 50 0 ADAARM Cc1cc(C)cc(NC(=O)C(=O)[O-])c1 19093312 343051063 /nfs/dbraw/zinc/05/10/63/343051063.db2.gz YAYQBMCWKKCSDG-UHFFFAOYSA-N -1 0 193.202 1.327 50 0 in-vitro ADAARM CC(C)[C@H]1C[C@H](C(=O)[O-])CCO1 19093599 343051084 /nfs/dbraw/zinc/05/10/84/343051084.db2.gz OANZNLSVCHRGLN-HTQZYQBOSA-N -1 0 172.224 1.522 50 0 ADAARM Cc1nc2ccccn2c1CC(=O)[O-] 19201748 343051924 /nfs/dbraw/zinc/05/19/24/343051924.db2.gz CPGQJEFOEJTDBQ-UHFFFAOYSA-N -1 0 190.202 1.270 50 0 in-vitro ADAARM Cc1nnc(SCC(C)C)[n-]c1=O 18142137 343047943 /nfs/dbraw/zinc/04/79/43/343047943.db2.gz YVDQRMMHUKVRTP-UHFFFAOYSA-N -1 0 199.279 1.634 50 0 ADAARM CCCCS[C@@H](C)C(=O)[O-] 19503994 343056687 /nfs/dbraw/zinc/05/66/87/343056687.db2.gz VVXUMDXOTNQMQQ-LURJTMIESA-N -1 0 162.254 1.993 50 0 in-vitro ADAARM C[C@H](OC[C@@H]1CCCCO1)C(=O)[O-] 19517901 343057244 /nfs/dbraw/zinc/05/72/44/343057244.db2.gz IRLQQMAIHXIZDR-YUMQZZPRSA-N -1 0 188.223 1.045 50 0 in-vitro ADAARM Cc1cc(C(=O)[O-])c(F)cc1F 19616032 343057490 /nfs/dbraw/zinc/05/74/90/343057490.db2.gz YWQRTHMEMOUEPW-UHFFFAOYSA-N -1 0 172.130 1.971 50 0 in-vitro ADAARM Cc1cc(F)c(C(=O)[O-])cc1F 19616048 343057661 /nfs/dbraw/zinc/05/76/61/343057661.db2.gz PWWMQUUDAAWEBK-UHFFFAOYSA-N -1 0 172.130 1.971 50 0 in-vitro ADAARM Cc1cc(F)cc(C(=O)[O-])c1F 19616040 343057671 /nfs/dbraw/zinc/05/76/71/343057671.db2.gz PATNBLNHYHHRQH-UHFFFAOYSA-N -1 0 172.130 1.971 50 0 ADAARM Cc1c(F)cc(F)cc1C(=O)[O-] 19616267 343057685 /nfs/dbraw/zinc/05/76/85/343057685.db2.gz PTGLKDIYYKDEQX-UHFFFAOYSA-N -1 0 172.130 1.971 50 0 in-vitro ADAARM Cc1ccc2c(c1)C[C@@H](CC(=O)[O-])O2 19946492 343064936 /nfs/dbraw/zinc/06/49/36/343064936.db2.gz DHADKXRBQDXCBT-VIFPVBQESA-N -1 0 192.214 1.773 50 0 in-vitro ADAARM CC(C)Nc1ccc(C(=O)[O-])cn1 19844583 343062172 /nfs/dbraw/zinc/06/21/72/343062172.db2.gz ORJYNQYULBKEFU-UHFFFAOYSA-N -1 0 180.207 1.600 50 0 in-vitro ADAARM CCCCNc1ncccc1C(=O)[O-] 19844823 343062188 /nfs/dbraw/zinc/06/21/88/343062188.db2.gz NSSDYBCHSQWCCN-UHFFFAOYSA-N -1 0 194.234 1.992 50 0 ADAARM O=C([O-])c1cccnc1OCC1CC1 19870760 343062489 /nfs/dbraw/zinc/06/24/89/343062489.db2.gz AHZQTMTWYRXVDE-UHFFFAOYSA-N -1 0 193.202 1.569 50 0 ADAARM C[C@H](OCCc1ccccc1)C(=O)[O-] 20506720 343073923 /nfs/dbraw/zinc/07/39/23/343073923.db2.gz XGYPBLQQQYXRFN-VIFPVBQESA-N -1 0 194.230 1.719 50 0 ADAARM Cc1cc(F)cc(C(=O)[O-])c1N 20475954 343073931 /nfs/dbraw/zinc/07/39/31/343073931.db2.gz MSZAAINDDMYZQK-UHFFFAOYSA-N -1 0 169.155 1.415 50 0 in-vitro ADAARM O=C([O-])CC(F)(F)C(F)F 20518660 343073950 /nfs/dbraw/zinc/07/39/50/343073950.db2.gz BOIWPRFABCZBDD-UHFFFAOYSA-N -1 0 160.066 1.362 50 0 ADAARM CCc1nc(C(=O)[O-])c2ccccn12 20222655 343070067 /nfs/dbraw/zinc/07/00/67/343070067.db2.gz VROXUNCUPSXNLQ-UHFFFAOYSA-N -1 0 190.202 1.595 50 0 in-vitro ADAARM Cc1cn2c(C(=O)[O-])csc2n1 20357953 343072030 /nfs/dbraw/zinc/07/20/30/343072030.db2.gz PEGMBMPPBPZZPS-UHFFFAOYSA-N -1 0 182.204 1.402 50 0 in-vitro ADAARM Cc1cccnc1CCC(=O)[O-] 20418157 343072907 /nfs/dbraw/zinc/07/29/07/343072907.db2.gz YZBPCDZFVUHWRN-UHFFFAOYSA-N -1 0 165.192 1.407 50 0 in-vitro ADAARM Cc1cn2cc(C(=O)[O-])nc2s1 20441953 343073623 /nfs/dbraw/zinc/07/36/23/343073623.db2.gz NEIIRHYEZKVAKX-UHFFFAOYSA-N -1 0 182.204 1.402 50 0 ADAARM Cc1csc(CCC(=O)[O-])n1 20442030 343073624 /nfs/dbraw/zinc/07/36/24/343073624.db2.gz VHYZAYLRCNHMSK-UHFFFAOYSA-N -1 0 171.221 1.469 50 0 in-vitro ADAARM CCc1ccc(C(=O)[O-])cc1N 22008284 343077572 /nfs/dbraw/zinc/07/75/72/343077572.db2.gz LLZSVDFDTYGEEG-UHFFFAOYSA-N -1 0 165.192 1.529 50 0 in-vitro ADAARM CCC(CC)[C@H](NC(C)=O)C(=O)[O-] 22047332 343078528 /nfs/dbraw/zinc/07/85/28/343078528.db2.gz XJDXSXZKSZKROX-QMMMGPOBSA-N -1 0 187.239 1.012 50 0 in-vitro ADAARM Cc1ccc(C)n1CCCC(=O)[O-] 22163779 343079722 /nfs/dbraw/zinc/07/97/22/343079722.db2.gz SMMFEXPQTVBAJJ-UHFFFAOYSA-N -1 0 181.235 1.970 50 0 ADAARM C[C@@H]1C[C@@H]1[C@@H]1C[C@@H]1C(=O)[O-] 21289530 343075189 /nfs/dbraw/zinc/07/51/89/343075189.db2.gz DSTDHBHQZMEDCT-BWBBJGPYSA-N -1 0 140.182 1.363 50 0 in-vitro ADAARM O=C([O-])C1CC(C2CC2)C1 21230296 343075215 /nfs/dbraw/zinc/07/52/15/343075215.db2.gz HZOWHCJHYPNUPT-UHFFFAOYSA-N -1 0 140.182 1.507 50 0 ADAARM Cc1cc(OCC(=O)[O-])ccc1N 21022785 343075249 /nfs/dbraw/zinc/07/52/49/343075249.db2.gz VCADFDOGHMYFEI-UHFFFAOYSA-N -1 0 181.191 1.041 50 0 ADAARM CCn1c(C)cc(C)c(C(=O)[O-])c1=O 22688778 343082306 /nfs/dbraw/zinc/08/23/06/343082306.db2.gz IBBHEXXKVUJJEO-UHFFFAOYSA-N -1 0 195.218 1.183 50 0 in-vitro ADAARM O=C([O-])[C@]1(C2CC2)C[C@@H]1F 23835869 343084507 /nfs/dbraw/zinc/08/45/07/343084507.db2.gz XVGRFRLQZJSNOY-FSPLSTOPSA-N -1 0 144.145 1.209 50 0 ADAARM Cc1cn2ccc(C(=O)[O-])cc2n1 31974013 343094896 /nfs/dbraw/zinc/09/48/96/343094896.db2.gz DWVHZFMXMRNERX-UHFFFAOYSA-N -1 0 176.175 1.341 50 0 in-vitro ADAARM Cc1cn2c(C(=O)[O-])cccc2n1 31974015 343094908 /nfs/dbraw/zinc/09/49/08/343094908.db2.gz NIDSTJCLLALKDH-UHFFFAOYSA-N -1 0 176.175 1.341 50 0 in-vitro ADAARM CCc1csc(CC(=O)[O-])n1 32006615 343095721 /nfs/dbraw/zinc/09/57/21/343095721.db2.gz SUWHRYGDJNZYJT-UHFFFAOYSA-N -1 0 171.221 1.333 50 0 in-vitro ADAARM Cc1cc(C(=O)[O-])nc(Cl)n1 32006673 343095784 /nfs/dbraw/zinc/09/57/84/343095784.db2.gz FBXGLOGQWMGIER-UHFFFAOYSA-N -1 0 172.571 1.137 50 0 in-vitro ADAARM Cc1ncc(Cl)cc1C(=O)[O-] 26506934 343088722 /nfs/dbraw/zinc/08/87/22/343088722.db2.gz DXQDHJSBBMMJOY-UHFFFAOYSA-N -1 0 171.583 1.742 50 0 ADAARM Cc1nn(C(C)C)cc1/C=C/C(=O)[O-] 26547145 343090439 /nfs/dbraw/zinc/09/04/39/343090439.db2.gz BSHLNFSUVYQZOZ-SNAWJCMRSA-N -1 0 194.234 1.870 50 0 ADAARM CCCCC(F)(F)C(=O)[O-] 31829501 343094193 /nfs/dbraw/zinc/09/41/93/343094193.db2.gz PKXVNCYLUCOREQ-UHFFFAOYSA-N -1 0 152.140 1.897 50 0 in-vitro ADAARM CC1(C)CC[C@H](C(=O)[O-])C1 32136752 343098125 /nfs/dbraw/zinc/09/81/25/343098125.db2.gz NZJLOXPRWMDELI-LURJTMIESA-N -1 0 142.198 1.897 50 0 in-vitro ADAARM Cc1cc(C)c(C(=O)[O-])cc1N 32204880 343101032 /nfs/dbraw/zinc/10/10/32/343101032.db2.gz XPLHGPYPIQETMB-UHFFFAOYSA-N -1 0 165.192 1.584 50 0 ADAARM Cc1ccc(CC(=O)[O-])cn1 32625172 343102621 /nfs/dbraw/zinc/10/26/21/343102621.db2.gz DWTRPWLHNATUPX-UHFFFAOYSA-N -1 0 151.165 1.017 50 0 in-vitro ADAARM CC1CCC(S(=O)(=O)[O-])CC1 33799664 343106588 /nfs/dbraw/zinc/10/65/88/343106588.db2.gz CEPCFEXDSFDLBE-UHFFFAOYSA-N -1 0 178.253 1.453 50 0 ADAARM CC(C)c1nn(C)cc1C(=O)[O-] 32912498 343103901 /nfs/dbraw/zinc/10/39/01/343103901.db2.gz ZOZXBTBRFQPZEJ-UHFFFAOYSA-N -1 0 168.196 1.242 50 0 in-vitro ADAARM Cc1ccn([C@H](C)CC(=O)[O-])n1 32917844 343103911 /nfs/dbraw/zinc/10/39/11/343103911.db2.gz JGMFURPCLAFNGW-SSDOTTSWSA-N -1 0 168.196 1.227 50 0 ADAARM Cc1cc(=O)[nH]c(C)c1CCC(=O)[O-] 32920062 343103916 /nfs/dbraw/zinc/10/39/16/343103916.db2.gz JHGOPSXHKVHFGM-UHFFFAOYSA-N -1 0 195.218 1.009 50 0 in-vitro ADAARM CC(C)n1cnc(C(=O)[O-])c1 32915078 343103921 /nfs/dbraw/zinc/10/39/21/343103921.db2.gz XFCGFENUIALWFJ-UHFFFAOYSA-N -1 0 154.169 1.162 50 0 in-vitro ADAARM CCc1nccn1[C@H](C)CC(=O)[O-] 32917829 343103934 /nfs/dbraw/zinc/10/39/34/343103934.db2.gz AQIAIZXWTVWAMO-SSDOTTSWSA-N -1 0 182.223 1.481 50 0 ADAARM Cc1[nH]c(C)c(C(=O)[O-])c1C 34300212 343116088 /nfs/dbraw/zinc/11/60/88/343116088.db2.gz DYIFXZWICBFBHF-UHFFFAOYSA-N -1 0 153.181 1.638 50 0 ADAARM C[C@H](C[C@H]1CCCO1)C(=O)[O-] 34567002 343122228 /nfs/dbraw/zinc/12/22/28/343122228.db2.gz IHVOMWXXVTYVBQ-RNFRBKRXSA-N -1 0 158.197 1.276 50 0 ADAARM Cc1n[nH]c(C)c1/C=C/C(=O)[O-] 34925008 343125687 /nfs/dbraw/zinc/12/56/87/343125687.db2.gz VNDQAJYMPKNREP-ONEGZZNKSA-N -1 0 166.180 1.124 50 0 in-vitro ADAARM CC(C)Cc1noc(CCC(=O)[O-])n1 34972753 343126762 /nfs/dbraw/zinc/12/67/62/343126762.db2.gz LIMPJYZGSXZOGW-UHFFFAOYSA-N -1 0 198.222 1.285 50 0 ADAARM Cc1ccc2c(C(=O)[O-])cnn2c1 34477492 343119808 /nfs/dbraw/zinc/11/98/08/343119808.db2.gz OGHHZABNTXETHB-UHFFFAOYSA-N -1 0 176.175 1.341 50 0 ADAARM Cc1[nH]c2ncccc2c1CC(=O)[O-] 35570071 343133390 /nfs/dbraw/zinc/13/33/90/343133390.db2.gz UZRGDKPJTFSVNZ-UHFFFAOYSA-N -1 0 190.202 1.498 50 0 in-vitro ADAARM Cc1nc2ccc(F)cn2c1C(=O)[O-] 36244584 343142905 /nfs/dbraw/zinc/14/29/05/343142905.db2.gz PKGZIIFPOGJMJQ-UHFFFAOYSA-N -1 0 194.165 1.480 50 0 in-vitro ADAARM CCc1c(C(=O)[O-])[nH]c(C)c1C(C)=O 36379581 343144553 /nfs/dbraw/zinc/14/45/53/343144553.db2.gz GPTFOSGQIYRSGM-UHFFFAOYSA-N -1 0 195.218 1.786 50 0 in-vitro ADAARM CC1(CC(=O)[O-])CCC1 36466093 343146410 /nfs/dbraw/zinc/14/64/10/343146410.db2.gz APMQPNZCBUJAAT-UHFFFAOYSA-N -1 0 128.171 1.651 50 0 ADAARM Cc1cc(F)ccc1[S@@](=O)[O-] 36533502 343146923 /nfs/dbraw/zinc/14/69/23/343146923.db2.gz UWCUPBILUWJAED-UHFFFAOYSA-N -1 0 174.196 1.715 50 0 ADAARM Cc1nn(C(C)(C)C)cc1C(=O)[O-] 36894460 343153109 /nfs/dbraw/zinc/15/31/09/343153109.db2.gz YKVWUVSWHUEXMJ-UHFFFAOYSA-N -1 0 182.223 1.645 50 0 in-vitro ADAARM CC(C)Oc1ccnc(C(=O)[O-])c1 36896299 343153214 /nfs/dbraw/zinc/15/32/14/343153214.db2.gz UQPHAYRJAYNZRD-UHFFFAOYSA-N -1 0 181.191 1.567 50 0 ADAARM CC[C@]1(C(=O)[O-])Cc2ccccc2O1 38293020 343187001 /nfs/dbraw/zinc/18/70/01/343187001.db2.gz FZFKARLLSPQFIX-LLVKDONJSA-N -1 0 192.214 1.855 50 0 ADAARM Cc1cc(/C=C/C(=O)[O-])no1 38810009 343190693 /nfs/dbraw/zinc/19/06/93/343190693.db2.gz CSBACZMGKKFGRY-NSCUHMNNSA-N -1 0 153.137 1.081 50 0 ADAARM CC12CC(C(=O)[O-])(C1)C2 38864308 343191576 /nfs/dbraw/zinc/19/15/76/343191576.db2.gz TUFJVYRDYWRNOL-UHFFFAOYSA-N -1 0 126.155 1.261 50 0 ADAARM C[C@H](C(=O)[O-])c1cccnc1 38972961 343192674 /nfs/dbraw/zinc/19/26/74/343192674.db2.gz RVSGAPGURIPIFA-LURJTMIESA-N -1 0 151.165 1.270 50 0 in-vitro ADAARM CC1(C)[C@@H](C(=O)[O-])C1(F)F 39066025 343195820 /nfs/dbraw/zinc/19/58/20/343195820.db2.gz BNACPCLAGCBIHL-GSVOUGTGSA-N -1 0 150.124 1.362 50 0 ADAARM CCc1scnc1C(=O)[O-] 39134549 343203819 /nfs/dbraw/zinc/20/38/19/343203819.db2.gz QIQDSRGAGHUIID-UHFFFAOYSA-N -1 0 157.194 1.404 50 0 ADAARM CC(C)[C@@](O)(C(=O)[O-])c1ccccc1 39203673 343206155 /nfs/dbraw/zinc/20/61/55/343206155.db2.gz KWPNNDWNSLBFPU-NSHDSACASA-N -1 0 194.230 1.615 50 0 ADAARM C[C@H]1C=C(C(=O)[O-])CC1 39284749 343209745 /nfs/dbraw/zinc/20/97/45/343209745.db2.gz BHXYEQYQQGUQDU-RXMQYKEDSA-N -1 0 126.155 1.427 50 0 in-vitro ADAARM Cc1nn2ccccc2c1C(=O)[O-] 39320645 343210538 /nfs/dbraw/zinc/21/05/38/343210538.db2.gz BPDIACCVSJFNFN-UHFFFAOYSA-N -1 0 176.175 1.341 50 0 in-vitro ADAARM Cc1ccc(C(F)(F)C(=O)[O-])nc1 40447932 343218469 /nfs/dbraw/zinc/21/84/69/343218469.db2.gz UZLDROJWPGDBDP-UHFFFAOYSA-N -1 0 187.145 1.566 50 0 ADAARM CC(C)n1cc(C(=O)[O-])ccc1=O 40542769 343220142 /nfs/dbraw/zinc/22/01/42/343220142.db2.gz RYMXPZKXWWLTSB-UHFFFAOYSA-N -1 0 181.191 1.127 50 0 ADAARM Cc1cnc2[nH]cc(C(=O)[O-])c2c1 39961351 343214993 /nfs/dbraw/zinc/21/49/93/343214993.db2.gz MHTZMYMOQLUMHK-UHFFFAOYSA-N -1 0 176.175 1.570 50 0 in-vitro ADAARM CCc1nc(C)c(CC(=O)[O-])c(C)n1 40543602 343220196 /nfs/dbraw/zinc/22/01/96/343220196.db2.gz SZBKXQTZUBLOHE-UHFFFAOYSA-N -1 0 194.234 1.283 50 0 ADAARM O=C1CCCC1=C([O-])c1ccco1 43651268 343258202 /nfs/dbraw/zinc/25/82/02/343258202.db2.gz IYKMNLMWWAUZCJ-SSDOTTSWSA-N -1 0 178.187 1.832 50 0 ADAARM CCc1c(C)nn([C@H](C)C(=O)[O-])c1C 44374132 343264296 /nfs/dbraw/zinc/26/42/96/343264296.db2.gz DKRKMHDVHODWHN-MRVPVSSYSA-N -1 0 196.250 1.708 50 0 ADAARM CCc1ncc(C(=O)[O-])c(C)n1 44427875 343265358 /nfs/dbraw/zinc/26/53/58/343265358.db2.gz BBVREYZUQSMPTO-UHFFFAOYSA-N -1 0 166.180 1.046 50 0 in-vitro ADAARM CC1(C)CC(=O)C[C@@](C)(C(=O)[O-])C1 47476142 343273130 /nfs/dbraw/zinc/27/31/30/343273130.db2.gz SGFBPPHVKLFHLR-SNVBAGLBSA-N -1 0 184.235 1.857 50 0 ADAARM Cc1cc(C(=O)[O-])c2c(C)[nH]nc2n1 47843993 343273186 /nfs/dbraw/zinc/27/31/86/343273186.db2.gz GGAJHILUHAQRBU-UHFFFAOYSA-N -1 0 191.190 1.273 50 0 in-vitro ADAARM CC(C)Oc1cccc(C(=O)[O-])n1 51041573 343288343 /nfs/dbraw/zinc/28/83/43/343288343.db2.gz JRSQAZFZVOWWTO-UHFFFAOYSA-N -1 0 181.191 1.567 50 0 in-vitro ADAARM Cc1cccnc1SCC(=O)[O-] 51040789 343288346 /nfs/dbraw/zinc/28/83/46/343288346.db2.gz VZLUVYCOXBYXOC-UHFFFAOYSA-N -1 0 183.232 1.567 50 0 ADAARM CC(C)Cc1nc(C(=O)[O-])c[nH]1 51170606 343289256 /nfs/dbraw/zinc/28/92/56/343289256.db2.gz DNBRZVZQNZKLJP-UHFFFAOYSA-N -1 0 168.196 1.306 50 0 in-vitro ADAARM CC[C@@]1(C)C[C@@H]1C(=O)[O-] 52126563 343301018 /nfs/dbraw/zinc/30/10/18/343301018.db2.gz NFZQLMTWIZTMJI-VDTYLAMSSA-N -1 0 128.171 1.507 50 0 in-vitro ADAARM CC(C)[C@@]1(C)C[C@@H]1C(=O)[O-] 52126798 343301036 /nfs/dbraw/zinc/30/10/36/343301036.db2.gz KUYXBNIFEDSVEP-HTRCEHHLSA-N -1 0 142.198 1.753 50 0 in-vitro ADAARM CC(C)[C@@]1(C)C[C@H]1C(=O)[O-] 52126800 343301044 /nfs/dbraw/zinc/30/10/44/343301044.db2.gz KUYXBNIFEDSVEP-POYBYMJQSA-N -1 0 142.198 1.753 50 0 in-vitro ADAARM CC[C@@]1(C)C[C@H]1C(=O)[O-] 52126565 343301065 /nfs/dbraw/zinc/30/10/65/343301065.db2.gz NFZQLMTWIZTMJI-FSPLSTOPSA-N -1 0 128.171 1.507 50 0 in-vitro ADAARM CCc1nc(C)c(C(=O)[O-])c(C)n1 54836119 343330298 /nfs/dbraw/zinc/33/02/98/343330298.db2.gz SADLLMZNXHMVNS-UHFFFAOYSA-N -1 0 180.207 1.354 50 0 ADAARM CC(C)Cc1ncc(C(=O)[O-])cn1 54856939 343330922 /nfs/dbraw/zinc/33/09/22/343330922.db2.gz VKBJHRNWOHSQGS-UHFFFAOYSA-N -1 0 180.207 1.373 50 0 ADAARM Cc1cc2cn[nH]c2c(C(=O)[O-])c1N 57217652 343336054 /nfs/dbraw/zinc/33/60/54/343336054.db2.gz SAWNFCCPPRARBZ-UHFFFAOYSA-N -1 0 191.190 1.152 50 0 ADAARM CCn1cc(Cl)cc1C(=O)[O-] 57214301 343336094 /nfs/dbraw/zinc/33/60/94/343336094.db2.gz QOQIVKRHJNMVAZ-UHFFFAOYSA-N -1 0 173.599 1.860 50 0 in-vitro ADAARM Cc1nc(Cl)cc(C(=O)[O-])n1 58042638 343338928 /nfs/dbraw/zinc/33/89/28/343338928.db2.gz MVQGBWJTCJZVPO-UHFFFAOYSA-N -1 0 172.571 1.137 50 0 ADAARM CC(=O)Nc1ncc(Cl)cc1[O-] 59633930 343346607 /nfs/dbraw/zinc/34/66/07/343346607.db2.gz HQWHGRJCYNSTHQ-UHFFFAOYSA-N -1 0 186.598 1.399 50 0 ADAARM CC[C@@H]1C(=O)CC[C@@H](C(=O)[O-])[C@@H]1C 60232319 343352143 /nfs/dbraw/zinc/35/21/43/343352143.db2.gz DQRYHACIWBOXLC-GJMOJQLCSA-N -1 0 184.235 1.712 50 0 ADAARM Cc1cc(C(=O)[O-])c(C)cn1 63772269 343407091 /nfs/dbraw/zinc/40/70/91/343407091.db2.gz CADZSRNNJKOKIR-UHFFFAOYSA-N -1 0 151.165 1.397 50 0 ADAARM CCC(CC)n1ccc(C(=O)[O-])n1 68591887 343412225 /nfs/dbraw/zinc/41/22/25/343412225.db2.gz JSQWOFVSYCVMTN-UHFFFAOYSA-N -1 0 182.223 1.942 50 0 ADAARM CC[C@H]1C[C@H](C(=O)[O-])CCO1 69858103 343450894 /nfs/dbraw/zinc/45/08/94/343450894.db2.gz KAMBMTCSYGVFJE-RQJHMYQMSA-N -1 0 158.197 1.276 50 0 in-vitro ADAARM C[C@H]1CC[C@@H](CCC(=O)[O-])O1 74942074 343575579 /nfs/dbraw/zinc/57/55/79/343575579.db2.gz SNNKEQXXSTZBPS-BQBZGAKWSA-N -1 0 158.197 1.419 50 0 ADAARM Cc1ccc(-c2oncc2C(=O)[O-])o1 74268282 343571635 /nfs/dbraw/zinc/57/16/35/343571635.db2.gz ODJQTSUIKPLRDH-UHFFFAOYSA-N -1 0 193.158 1.941 50 0 in-vitro ADAARM O=C([O-])c1c[nH]nc1C1CCOCC1 74242676 343571639 /nfs/dbraw/zinc/57/16/39/343571639.db2.gz KMGYWPHMYWUKEB-UHFFFAOYSA-N -1 0 196.206 1.002 50 0 ADAARM Cc1ccc(C2(C(=O)[O-])COC2)cc1 76635341 343579957 /nfs/dbraw/zinc/57/99/57/343579957.db2.gz LOKPUMRSTJYGHU-UHFFFAOYSA-N -1 0 192.214 1.348 50 0 ADAARM Cc1ccc(CCC(=O)[O-])nc1 82851260 343614251 /nfs/dbraw/zinc/61/42/51/343614251.db2.gz NQPVZTSPKGOTNZ-UHFFFAOYSA-N -1 0 165.192 1.407 50 0 in-vitro ADAARM Cc1ccc(/C=C/C(=O)[O-])nc1 83822784 343624635 /nfs/dbraw/zinc/62/46/35/343624635.db2.gz YVZQRTARYNLSEM-SNAWJCMRSA-N -1 0 163.176 1.488 50 0 in-vitro ADAARM Cc1cnc(C(=O)[O-])cc1Cl 84302322 343633514 /nfs/dbraw/zinc/63/35/14/343633514.db2.gz IIYOXHJTMDXVMM-UHFFFAOYSA-N -1 0 171.583 1.742 50 0 in-vitro ADAARM O=C([O-])c1cc(Cl)nc(C2CC2)n1 84325703 343634145 /nfs/dbraw/zinc/63/41/45/343634145.db2.gz LWCHFHHLCPQQDD-UHFFFAOYSA-N -1 0 198.609 1.706 50 0 ADAARM Cc1cc2c(cc1C)[C@H](C(=O)[O-])CO2 84769032 343637981 /nfs/dbraw/zinc/63/79/81/343637981.db2.gz XQOJZDSJJIMTQW-SECBINFHSA-N -1 0 192.214 1.864 50 0 in-vitro ADAARM C[C@H](c1ccccc1F)[C@H](O)C(=O)[O-] 85446315 343644108 /nfs/dbraw/zinc/64/41/08/343644108.db2.gz OCIAOSDNXJPIPE-MUWHJKNJSA-N -1 0 198.193 1.375 50 0 ADAARM C[C@@H](c1ccccc1F)[C@H](O)C(=O)[O-] 85446313 343644179 /nfs/dbraw/zinc/64/41/79/343644179.db2.gz OCIAOSDNXJPIPE-RCOVLWMOSA-N -1 0 198.193 1.375 50 0 ADAARM CC[C@@H]1OCCC[C@H]1C(=O)[O-] 86245480 343651046 /nfs/dbraw/zinc/65/10/46/343651046.db2.gz JYHKRFNNNRNQIV-RQJHMYQMSA-N -1 0 158.197 1.276 50 0 in-vitro ADAARM COc1nccc(C)c1C(=O)[O-] 86485931 343652019 /nfs/dbraw/zinc/65/20/19/343652019.db2.gz JSJYKCPZTCZTII-UHFFFAOYSA-N -1 0 167.164 1.097 50 0 ADAARM CCc1cc(C(=O)[O-])cc2c[nH]nc12 89196619 343672344 /nfs/dbraw/zinc/67/23/44/343672344.db2.gz RATSXIODAZYQOS-UHFFFAOYSA-N -1 0 190.202 1.824 50 0 ADAARM C[C@H]1CCc2[nH]nc(C(=O)[O-])c21 91305695 343677437 /nfs/dbraw/zinc/67/74/37/343677437.db2.gz UIJZMDMZDGZOOP-BYPYZUCNSA-N -1 0 166.180 1.158 50 0 in-vitro ADAARM Cc1ccc(C(=O)[O-])n1C(F)F 95496190 343683874 /nfs/dbraw/zinc/68/38/74/343683874.db2.gz QZXIKIOBIKQPGD-UHFFFAOYSA-N -1 0 175.134 1.890 50 0 in-vitro ADAARM Cc1cccc2c1C[C@H](C(=O)[O-])O2 98181092 343706659 /nfs/dbraw/zinc/70/66/59/343706659.db2.gz UNXKQAXYFBWEOC-SECBINFHSA-N -1 0 178.187 1.383 50 0 in-vitro ADAARM Cc1cccc2c1O[C@H](C(=O)[O-])C2 98181079 343706665 /nfs/dbraw/zinc/70/66/65/343706665.db2.gz NAWLSAKWLMBISU-QMMMGPOBSA-N -1 0 178.187 1.383 50 0 in-vitro ADAARM CC1(C)C=C(C(=O)[O-])C(C)(C)N1O 100052129 343709790 /nfs/dbraw/zinc/70/97/90/343709790.db2.gz QILCUDCYZVIAQH-UHFFFAOYSA-N -1 0 184.215 1.216 50 0 ADAARM C[C@H]1C[C@H](C(=O)[O-])C1 100060804 343710188 /nfs/dbraw/zinc/71/01/88/343710188.db2.gz ZLXHOVJKNATDMT-SYDPRGILSA-N -1 0 114.144 1.117 50 0 ADAARM CC[C@]1(O)C[C@](C)(C(=O)[O-])C1 103537827 343726918 /nfs/dbraw/zinc/72/69/18/343726918.db2.gz UETHDRUFABRJDR-ZKCHVHJHSA-N -1 0 158.197 1.012 50 0 ADAARM CC(C)(C(=O)[O-])c1cccc(O)c1 107168140 343745943 /nfs/dbraw/zinc/74/59/43/343745943.db2.gz GUZQNHDLUAULGY-UHFFFAOYSA-N -1 0 180.203 1.754 50 0 in-vitro ADAARM Cc1ccc([N+](=O)[O-])c(C(=O)[O-])c1C 118456460 343775390 /nfs/dbraw/zinc/77/53/90/343775390.db2.gz ZBDQMAHZWQQWSG-UHFFFAOYSA-N -1 0 195.174 1.910 50 0 ADAARM C/C(=C/C(=O)[O-])C1CC1 38537660 166047049 /nfs/dbraw/zinc/04/70/49/166047049.db2.gz VADJFJIXYOTWIQ-PLNGDYQASA-N -1 0 126.155 1.427 50 0 in-vitro ADAARM C/C(=C/C(=O)[O-])C(F)(F)F 155863 166047712 /nfs/dbraw/zinc/04/77/12/166047712.db2.gz QRRCTLYMABZQCS-IHWYPQMZSA-N -1 0 154.087 1.580 50 0 ADAARM C/C(=C\C(=O)[O-])c1ccco1 20259872 166048226 /nfs/dbraw/zinc/04/82/26/166048226.db2.gz PWSGIAZISDWKNV-AATRIKPKSA-N -1 0 152.149 1.768 50 0 ADAARM C/C(=C/c1cccc(N)c1)C(=O)[O-] 71774077 166048336 /nfs/dbraw/zinc/04/83/36/166048336.db2.gz WCPNDHITXVUFFM-ALCCZGGFSA-N -1 0 177.203 1.757 50 0 ADAARM C/C(=C\C(=O)[O-])C(F)(F)F 5226673 166048374 /nfs/dbraw/zinc/04/83/74/166048374.db2.gz QRRCTLYMABZQCS-NSCUHMNNSA-N -1 0 154.087 1.580 50 0 ADAARM C/C(=C\Br)C(=O)[O-] 4824551 166048798 /nfs/dbraw/zinc/04/87/98/166048798.db2.gz PWWIAWDCLANFSS-NSCUHMNNSA-N -1 0 164.986 1.370 50 0 ADAARM C/C(=C/c1ccco1)C(=O)[O-] 19865977 166048812 /nfs/dbraw/zinc/04/88/12/166048812.db2.gz FMGWVXJFJBAZDH-WAYWQWQTSA-N -1 0 152.149 1.768 50 0 ADAARM C/C(=C\C(=O)[O-])C(C)C 20259901 166049504 /nfs/dbraw/zinc/04/95/04/166049504.db2.gz BLROLNSSBGCUAD-GQCTYLIASA-N -1 0 128.171 1.673 50 0 ADAARM C/C(=C\C(=O)[O-])c1ccncc1 20259913 166049628 /nfs/dbraw/zinc/04/96/28/166049628.db2.gz SCCVQQDBWTVHCA-VOTSOKGWSA-N -1 0 163.176 1.570 50 0 in-vitro ADAARM C/C(=C\C(=O)NC1CCCC1)C(=O)[O-] 5516732 166049720 /nfs/dbraw/zinc/04/97/20/166049720.db2.gz YWEISNHMLNRRBZ-VOTSOKGWSA-N -1 0 197.234 1.076 50 0 ADAARM C/C(=C\C1CC1)C(=O)[O-] 44221829 166049818 /nfs/dbraw/zinc/04/98/18/166049818.db2.gz ZPSRHBWFNNDPCQ-SNAWJCMRSA-N -1 0 126.155 1.427 50 0 ADAARM C/C(=C/c1cc(C(=O)[O-])c(C)o1)CO 171409 166049826 /nfs/dbraw/zinc/04/98/26/166049826.db2.gz XTAIEJZQCKMICC-UTCJRWHESA-N -1 0 196.202 1.682 50 0 ADAARM C/C(=C\C(=O)[O-])C1CC1 20259884 166050035 /nfs/dbraw/zinc/05/00/35/166050035.db2.gz VADJFJIXYOTWIQ-SNAWJCMRSA-N -1 0 126.155 1.427 50 0 ADAARM C/C(=C\C(=O)[O-])c1cccnc1 20259912 166050072 /nfs/dbraw/zinc/05/00/72/166050072.db2.gz GOLCTEOANVBMOD-FNORWQNLSA-N -1 0 163.176 1.570 50 0 ADAARM C/C(=C\c1ccncc1)C(=O)[O-] 11633004 166050593 /nfs/dbraw/zinc/05/05/93/166050593.db2.gz PMKGGGAWCRUVNC-VOTSOKGWSA-N -1 0 163.176 1.570 50 0 ADAARM C/C(=C\CO)CC/C=C(\C)C(=O)[O-] 39268175 166050623 /nfs/dbraw/zinc/05/06/23/166050623.db2.gz SMFMBDDFGPDMMD-RFSWUZDDSA-N -1 0 184.235 1.736 50 0 biogenic ADAARM C/C(=C\c1cccnc1)C(=O)[O-] 11633003 166051091 /nfs/dbraw/zinc/05/10/91/166051091.db2.gz PFLDXMZZVKOXGU-FNORWQNLSA-N -1 0 163.176 1.570 50 0 ADAARM C/C(=C\c1ccccn1)C(=O)[O-] 11633002 166051230 /nfs/dbraw/zinc/05/12/30/166051230.db2.gz VPTCGWZDICQYKQ-VOTSOKGWSA-N -1 0 163.176 1.570 50 0 ADAARM C/C(=C\c1cc(C(=O)[O-])c(C)o1)CO 171407 166051267 /nfs/dbraw/zinc/05/12/67/166051267.db2.gz XTAIEJZQCKMICC-ZZXKWVIFSA-N -1 0 196.202 1.682 50 0 ADAARM C/C(=C\c1ccco1)C(=O)[O-] 11975957 166052070 /nfs/dbraw/zinc/05/20/70/166052070.db2.gz FMGWVXJFJBAZDH-AATRIKPKSA-N -1 0 152.149 1.768 50 0 in-vitro ADAARM C/C(Cl)=C/C(=O)[O-] 1575454 166056157 /nfs/dbraw/zinc/05/61/57/166056157.db2.gz XBOTUWGQYMHUFO-IHWYPQMZSA-N -1 0 120.535 1.214 50 0 in-vitro ADAARM C/C=C(\C)C(=O)[O-] 897443 166059176 /nfs/dbraw/zinc/05/91/76/166059176.db2.gz UIERETOOQGIECD-ONEGZZNKSA-N -1 0 100.117 1.037 50 0 endogenous,in-man ADAARM C/C=C(\CC)C(=O)[O-] 5179558 166059439 /nfs/dbraw/zinc/05/94/39/166059439.db2.gz KFSQJVOLYQRELE-HWKANZROSA-N -1 0 114.144 1.427 50 0 in-vitro,metabolite ADAARM C/C=C(\Br)C(=O)[O-] 1586406 166059524 /nfs/dbraw/zinc/05/95/24/166059524.db2.gz YKIKDQYYTAOTPL-IHWYPQMZSA-N -1 0 164.986 1.370 50 0 ADAARM C/C=C(/CC)C(=O)[O-] 17003508 166060079 /nfs/dbraw/zinc/06/00/79/166060079.db2.gz KFSQJVOLYQRELE-HYXAFXHYSA-N -1 0 114.144 1.427 50 0 in-vitro,metabolite ADAARM C/C=C(C)/C=C/C(=O)[O-] 38281962 166060149 /nfs/dbraw/zinc/06/01/49/166060149.db2.gz QAJOHPAPIABXTF-UTTVJGTNSA-N -1 0 126.155 1.593 50 0 in-vitro ADAARM C/C=C/C=C/C=C/C(=O)[O-] 1733900 166060840 /nfs/dbraw/zinc/06/08/40/166060840.db2.gz IAAPVNQZSBLWKH-ICDJNDDTSA-N -1 0 138.166 1.760 50 0 biogenic,in-vitro ADAARM C/C=C/C=C\C(=O)[O-] 5828461 166061544 /nfs/dbraw/zinc/06/15/44/166061544.db2.gz WSWCOQWTEOXDQX-IAROGAJJSA-N -1 0 112.128 1.203 50 0 in-vitro ADAARM C/C=C/C=C/C(=O)[O-] 1558385 166061886 /nfs/dbraw/zinc/06/18/86/166061886.db2.gz WSWCOQWTEOXDQX-MQQKCMAXSA-N -1 0 112.128 1.203 50 0 endogenous,in-man ADAARM C/C=C\C=C\C(=O)[O-] 13509337 166068419 /nfs/dbraw/zinc/06/84/19/166068419.db2.gz WSWCOQWTEOXDQX-AWYLAFAOSA-N -1 0 112.128 1.203 50 0 in-vitro ADAARM C=C(C(=O)[O-])c1ccccc1 1577296 166111315 /nfs/dbraw/zinc/11/13/15/166111315.db2.gz ONPJWQSDZCGSQM-UHFFFAOYSA-N -1 0 148.161 1.784 50 0 in-vitro ADAARM C=C(C(=O)[O-])c1ccccc1F 41669227 166112575 /nfs/dbraw/zinc/11/25/75/166112575.db2.gz NQJKTIJKWVEFTC-UHFFFAOYSA-N -1 0 166.151 1.924 50 0 in-vitro ADAARM C=C(c1ccccc1)[P@](=O)([O-])O 2146586 166138923 /nfs/dbraw/zinc/13/89/23/166138923.db2.gz GSSDUXHQPXODCN-UHFFFAOYSA-N -1 0 184.131 1.835 50 0 ADAARM C=C/C=C/CC(=O)[O-] 5157376 166141669 /nfs/dbraw/zinc/14/16/69/166141669.db2.gz KRMCNXUYEWISGE-ONEGZZNKSA-N -1 0 112.128 1.203 50 0 ADAARM C=C/C=C/CCC(=O)[O-] 15809795 166141948 /nfs/dbraw/zinc/14/19/48/166141948.db2.gz HHLIJJJAKAFXJB-ONEGZZNKSA-N -1 0 126.155 1.593 50 0 ADAARM C=C/C(C)=C\C(=O)[O-] 39259012 166142742 /nfs/dbraw/zinc/14/27/42/166142742.db2.gz YMQIIPLNNNGNEB-PLNGDYQASA-N -1 0 112.128 1.203 50 0 ADAARM C=CC(=O)N1[C@H](C)CCC[C@@H]1C(=O)[O-] 204318 166154110 /nfs/dbraw/zinc/15/41/10/166154110.db2.gz ZMIDYAAJVFAWKC-HTQZYQBOSA-N -1 0 197.234 1.027 50 0 ADAARM C=CC(=O)Nc1ccc(C(=O)[O-])cc1 5192733 166157639 /nfs/dbraw/zinc/15/76/39/166157639.db2.gz MNIDYHCRWJBKLX-UHFFFAOYSA-N -1 0 191.186 1.509 50 0 in-vitro ADAARM C=CC(=O)Nc1cccc(C(=O)[O-])c1 19502563 166159507 /nfs/dbraw/zinc/15/95/07/166159507.db2.gz CQGQDOGZDYSFGS-UHFFFAOYSA-N -1 0 191.186 1.509 50 0 in-vitro ADAARM C=CC(=O)Nc1ccccc1C(=O)[O-] 19436081 166159962 /nfs/dbraw/zinc/15/99/62/166159962.db2.gz KJOLAZDWVDOTSF-UHFFFAOYSA-N -1 0 191.186 1.509 50 0 ADAARM C=C[P@@](=O)([O-])c1ccccc1 301426 166222072 /nfs/dbraw/zinc/22/20/72/166222072.db2.gz WMGBGNNIJDWYJX-UHFFFAOYSA-N -1 0 168.132 1.726 50 0 ADAARM C=Cc1ccc(S(=O)(=O)[O-])cc1 1841096 166223217 /nfs/dbraw/zinc/22/32/17/166223217.db2.gz MAGFQRLKWCCTQJ-UHFFFAOYSA-N -1 0 184.216 1.576 50 0 in-man ADAARM C=Cc1nc(C(=O)[O-])cs1 20357788 166224634 /nfs/dbraw/zinc/22/46/34/166224634.db2.gz ZRYJUORECNCNOR-UHFFFAOYSA-N -1 0 155.178 1.484 50 0 ADAARM C=Cn1cccc1C(=O)[O-] 259238 166224793 /nfs/dbraw/zinc/22/47/93/166224793.db2.gz QKMWGJRTHOVYTE-UHFFFAOYSA-N -1 0 137.138 1.287 50 0 ADAARM C=Cc1ccccc1S(=O)(=O)[O-] 5158061 166224799 /nfs/dbraw/zinc/22/47/99/166224799.db2.gz VMSBGXAJJLPWKV-UHFFFAOYSA-N -1 0 184.216 1.576 50 0 ADAARM C=Cc1ccccc1OCC(=O)[O-] 34545812 166224838 /nfs/dbraw/zinc/22/48/38/166224838.db2.gz BZUKRWZCQBVMLF-UHFFFAOYSA-N -1 0 178.187 1.793 50 0 ADAARM CC(=O)C(C)(C)CCC(=O)[O-] 17550287 166234749 /nfs/dbraw/zinc/23/47/49/166234749.db2.gz VXUSWEIGIWHZEW-UHFFFAOYSA-N -1 0 158.197 1.466 50 0 in-vitro ADAARM CC(=O)C(C)(C)CC(=O)[O-] 369077 166235623 /nfs/dbraw/zinc/23/56/23/166235623.db2.gz VPFSRPKZLWVLPX-UHFFFAOYSA-N -1 0 144.170 1.076 50 0 ADAARM CC([O-])=C1C(=O)CC(C)(C)CC1=O 100010773 166236887 /nfs/dbraw/zinc/23/68/87/166236887.db2.gz ITSKWKZDPHAQNK-UHFFFAOYSA-N -1 0 182.219 1.150 50 0 in-vitro ADAARM CC(=O)C=C([O-])c1ccncc1 100250369 166238215 /nfs/dbraw/zinc/23/82/15/166238215.db2.gz BZZPMCZQQJWNTB-UHFFFAOYSA-N -1 0 163.176 1.243 50 0 in-vitro ADAARM CC(=O)C=C([O-])c1ccc(F)cc1 100007650 166238371 /nfs/dbraw/zinc/23/83/71/166238371.db2.gz GEFZIAWNHFKQDM-UHFFFAOYSA-N -1 0 180.178 1.988 50 0 in-vitro ADAARM CC(=O)C=C([O-])c1ccccc1F 100466377 166238422 /nfs/dbraw/zinc/23/84/22/166238422.db2.gz QAATXOWVMCBFEC-UHFFFAOYSA-N -1 0 180.178 1.988 50 0 in-vitro ADAARM CC(=O)C=C([O-])c1nccs1 100460300 166238593 /nfs/dbraw/zinc/23/85/93/166238593.db2.gz RSEUHUWMELAQBM-UHFFFAOYSA-N -1 0 169.205 1.305 50 0 ADAARM CC(=O)C=C([O-])c1ccco1 4262604 166238971 /nfs/dbraw/zinc/23/89/71/166238971.db2.gz GPYKJDYMMUIUFG-UHFFFAOYSA-N -1 0 152.149 1.441 50 0 endogenous,in-man ADAARM CC(=O)C=C([O-])c1ccccc1 100006468 166239097 /nfs/dbraw/zinc/23/90/97/166239097.db2.gz CVBUKMMMRLOKQR-UHFFFAOYSA-N -1 0 162.188 1.848 50 0 biogenic,in-vitro ADAARM CC(=O)C=C([O-])c1ccc(C)cc1O 101019598 166239123 /nfs/dbraw/zinc/23/91/23/166239123.db2.gz KGENMBQDEHJPNS-UHFFFAOYSA-N -1 0 192.214 1.862 50 0 ADAARM CC(=O)C=C([O-])c1cccs1 100004219 166239204 /nfs/dbraw/zinc/23/92/04/166239204.db2.gz BSXCLFYNJYBVPM-UHFFFAOYSA-N -1 0 168.217 1.910 50 0 ADAARM CC(=O)C=C([O-])c1ccncc1Cl 100136142 166239258 /nfs/dbraw/zinc/23/92/58/166239258.db2.gz RSOHUFOIDVTLNM-UHFFFAOYSA-N -1 0 197.621 1.897 50 0 ADAARM CC(=O)C=C([O-])c1ccccc1O 100010985 166239390 /nfs/dbraw/zinc/23/93/90/166239390.db2.gz FAIACLOKYTYHSR-UHFFFAOYSA-N -1 0 178.187 1.554 50 0 in-vitro ADAARM CC(=O)C=C([O-])c1ccc(Cl)nc1 100233224 166239402 /nfs/dbraw/zinc/23/94/02/166239402.db2.gz PTVRYWQQCKXSHW-UHFFFAOYSA-N -1 0 197.621 1.897 50 0 ADAARM CC(=O)C=C([O-])c1ccccn1 100257638 166239607 /nfs/dbraw/zinc/23/96/07/166239607.db2.gz ZKPDXFCMHFRNQC-UHFFFAOYSA-N -1 0 163.176 1.243 50 0 ADAARM CC(=O)C=C([O-])c1cc(F)ccc1O 104377776 166239617 /nfs/dbraw/zinc/23/96/17/166239617.db2.gz CSXLYPSVPVEJEF-UHFFFAOYSA-N -1 0 196.177 1.693 50 0 ADAARM CC(=O)C=C([O-])c1cccnc1 100004217 166239717 /nfs/dbraw/zinc/23/97/17/166239717.db2.gz OVPXWZQQDUKDFN-UHFFFAOYSA-N -1 0 163.176 1.243 50 0 ADAARM CC(=O)CC(C)(C)CC(=O)[O-] 17412540 166240065 /nfs/dbraw/zinc/24/00/65/166240065.db2.gz SLBXWQKHHZUDAY-UHFFFAOYSA-N -1 0 158.197 1.466 50 0 in-vitro ADAARM CC(=O)CC(C)(C)[P@@H](=O)[O-] 18196443 166240084 /nfs/dbraw/zinc/24/00/84/166240084.db2.gz VHVBHMDVNAFCKX-UHFFFAOYSA-N -1 0 164.141 1.211 50 0 ADAARM CC(=O)C=C([O-])c1c(C)nn(C)c1C 101234316 166240241 /nfs/dbraw/zinc/24/02/41/166240241.db2.gz QQQGMBZQSFQXOD-UHFFFAOYSA-N -1 0 194.234 1.199 50 0 ADAARM CC(=O)CC(C)(C)C(=O)[O-] 34582562 166240276 /nfs/dbraw/zinc/24/02/76/166240276.db2.gz KWOHONYYAXGTMN-UHFFFAOYSA-N -1 0 144.170 1.076 50 0 ADAARM CC(=O)CC1(C(=O)[O-])CCC1 98095402 166240864 /nfs/dbraw/zinc/24/08/64/166240864.db2.gz OWAWGQRLJIXLLK-UHFFFAOYSA-N -1 0 156.181 1.220 50 0 in-vitro ADAARM CC(=O)CC[C@H](C(=O)[O-])C(C)C 506977 166241217 /nfs/dbraw/zinc/24/12/17/166241217.db2.gz GBNBHMJSMSODSZ-QMMMGPOBSA-N -1 0 172.224 1.712 50 0 ADAARM CC(=O)CC[C@@H](C(=O)[O-])C(C)C 506976 166242155 /nfs/dbraw/zinc/24/21/55/166242155.db2.gz GBNBHMJSMSODSZ-MRVPVSSYSA-N -1 0 172.224 1.712 50 0 ADAARM CC(=O)Cc1ccc(C(=O)[O-])cc1 2561212 166246770 /nfs/dbraw/zinc/24/67/70/166246770.db2.gz FLZUYXUBDVKWPO-UHFFFAOYSA-N -1 0 178.187 1.516 50 0 in-vitro ADAARM CC(=O)C[C@H]1[C@@H](CC(=O)[O-])C1(C)C 248491 166248341 /nfs/dbraw/zinc/24/83/41/166248341.db2.gz HNYVTLBCQRGBRV-JGVFFNPUSA-N -1 0 184.235 1.712 50 0 biogenic ADAARM CC(=O)C[C@H]1[C@H](CC(=O)[O-])C1(C)C 248493 166248379 /nfs/dbraw/zinc/24/83/79/166248379.db2.gz HNYVTLBCQRGBRV-YUMQZZPRSA-N -1 0 184.235 1.712 50 0 biogenic ADAARM CC(=O)Cc1cccc(C(=O)[O-])c1 2561211 166249743 /nfs/dbraw/zinc/24/97/43/166249743.db2.gz PUKRMMAKVJOWIF-UHFFFAOYSA-N -1 0 178.187 1.516 50 0 ADAARM CC(=O)Cc1ccccc1C(=O)[O-] 2579856 166250145 /nfs/dbraw/zinc/25/01/45/166250145.db2.gz DZXVWJCTZXNVAU-UHFFFAOYSA-N -1 0 178.187 1.516 50 0 ADAARM CC(=O)N(C)c1ccc(C(=O)[O-])cc1 1723435 166251504 /nfs/dbraw/zinc/25/15/04/166251504.db2.gz WPHGIIWEXHFKHI-UHFFFAOYSA-N -1 0 193.202 1.368 50 0 ADAARM CC(=O)N(C)c1ccccc1C(=O)[O-] 294875 166252266 /nfs/dbraw/zinc/25/22/66/166252266.db2.gz VCOQVAJFXPHUAM-UHFFFAOYSA-N -1 0 193.202 1.368 50 0 in-vitro ADAARM CC(=O)N(C)c1cccc(C(=O)[O-])c1 1727982 166252888 /nfs/dbraw/zinc/25/28/88/166252888.db2.gz TXOZLNYCTRLSKO-UHFFFAOYSA-N -1 0 193.202 1.368 50 0 ADAARM CC(=O)N(CC(=O)[O-])c1ccccc1 333112 166255462 /nfs/dbraw/zinc/25/54/62/166255462.db2.gz SHXTZVXDUILKNY-UHFFFAOYSA-N -1 0 193.202 1.124 50 0 ADAARM CC(=O)N1CCCCC[C@]1(C)C(=O)[O-] 16696775 166257001 /nfs/dbraw/zinc/25/70/01/166257001.db2.gz GRBDSYXZRZQYFL-SNVBAGLBSA-N -1 0 199.250 1.252 50 0 in-vitro ADAARM CC(=O)N1CCC(CCC(=O)[O-])CC1 33992361 166257186 /nfs/dbraw/zinc/25/71/86/166257186.db2.gz CBWPIRBWBJQAPM-UHFFFAOYSA-N -1 0 199.250 1.110 50 0 in-vitro ADAARM CC(=O)N1CCCCC[C@@]1(C)C(=O)[O-] 16696774 166259394 /nfs/dbraw/zinc/25/93/94/166259394.db2.gz GRBDSYXZRZQYFL-JTQLQIEISA-N -1 0 199.250 1.252 50 0 in-vitro ADAARM CC(=O)N1CCC[C@](C)(C(=O)[O-])CC1 16696782 166260495 /nfs/dbraw/zinc/26/04/95/166260495.db2.gz BNFMXWZYSBHTAE-JTQLQIEISA-N -1 0 199.250 1.110 50 0 in-vitro ADAARM CC(=O)N1CCC[C@@](C)(C(=O)[O-])CC1 16696780 166262023 /nfs/dbraw/zinc/26/20/23/166262023.db2.gz BNFMXWZYSBHTAE-SNVBAGLBSA-N -1 0 199.250 1.110 50 0 in-vitro ADAARM CC(=O)NC1(CC(=O)[O-])CCCCC1 13483529 166269131 /nfs/dbraw/zinc/26/91/31/166269131.db2.gz FYNNGABVXCECAI-UHFFFAOYSA-N -1 0 199.250 1.300 50 0 ADAARM CC(=O)NC1(C(=O)[O-])CCC(C)CC1 36947149 166269878 /nfs/dbraw/zinc/26/98/78/166269878.db2.gz JPJANBPGVXZDAY-UHFFFAOYSA-N -1 0 199.250 1.156 50 0 biogenic,in-vitro ADAARM CC(=O)NC1(C(=O)[O-])CCCCCC1 37329549 166270020 /nfs/dbraw/zinc/27/00/20/166270020.db2.gz XTOSNSUPTFBSBI-UHFFFAOYSA-N -1 0 199.250 1.300 50 0 in-vitro ADAARM CC(=O)NCC1CCC(C(=O)[O-])CC1 189201 166272650 /nfs/dbraw/zinc/27/26/50/166272650.db2.gz IFYATEIGOYKKKS-UHFFFAOYSA-N -1 0 199.250 1.014 50 0 ADAARM CC(=O)NCc1ccc(C(=O)[O-])cc1 3121857 166275150 /nfs/dbraw/zinc/27/51/50/166275150.db2.gz DSEUUJNFENYHDY-UHFFFAOYSA-N -1 0 193.202 1.021 50 0 ADAARM CC(=O)NCc1cccc(C(=O)[O-])c1 3591785 166275783 /nfs/dbraw/zinc/27/57/83/166275783.db2.gz IMUIAYCGLVNRQG-UHFFFAOYSA-N -1 0 193.202 1.021 50 0 in-vitro ADAARM CC(=O)NCc1ccc(C(=O)[O-])s1 32628032 166275831 /nfs/dbraw/zinc/27/58/31/166275831.db2.gz UVUOJWXMVIBWAX-UHFFFAOYSA-N -1 0 199.231 1.082 50 0 in-vitro ADAARM CC(=O)NC[C@H]1CC[C@H](C(=O)[O-])CC1 252585388 166275839 /nfs/dbraw/zinc/27/58/39/166275839.db2.gz IFYATEIGOYKKKS-KYZUINATSA-N -1 0 199.250 1.014 50 0 in-vitro ADAARM CC(=O)N[C@@H](CC(C)(C)C)C(=O)[O-] 34553587 166276681 /nfs/dbraw/zinc/27/66/81/166276681.db2.gz DGGQDBMYIWFFHL-ZETCQYMHSA-N -1 0 187.239 1.012 50 0 ADAARM CC(=O)N[C@@H](CCC(C)C)C(=O)[O-] 1570976 166277333 /nfs/dbraw/zinc/27/73/33/166277333.db2.gz DVFFMAIDIFRYDO-QMMMGPOBSA-N -1 0 187.239 1.012 50 0 in-vitro ADAARM CC(=O)N[C@@H](C(=O)[O-])c1cccs1 41209792 166277382 /nfs/dbraw/zinc/27/73/82/166277382.db2.gz CGWMUCDQTSUZSI-SSDOTTSWSA-N -1 0 199.231 1.010 50 0 ADAARM CC(=O)N[C@@H](C(=O)[O-])C1CCCCC1 16696766 166277609 /nfs/dbraw/zinc/27/76/09/166277609.db2.gz CVVVAKVOCWNDLJ-SECBINFHSA-N -1 0 199.250 1.156 50 0 ADAARM CC(=O)N[C@H](C(=O)[O-])c1cccs1 41209790 166279306 /nfs/dbraw/zinc/27/93/06/166279306.db2.gz CGWMUCDQTSUZSI-ZETCQYMHSA-N -1 0 199.231 1.010 50 0 ADAARM CC(=O)N[C@H](C(=O)[O-])C1CCCCC1 21982045 166280336 /nfs/dbraw/zinc/28/03/36/166280336.db2.gz CVVVAKVOCWNDLJ-VIFPVBQESA-N -1 0 199.250 1.156 50 0 ADAARM CC(=O)N[C@H](CCC(C)C)C(=O)[O-] 6023207 166281931 /nfs/dbraw/zinc/28/19/31/166281931.db2.gz DVFFMAIDIFRYDO-MRVPVSSYSA-N -1 0 187.239 1.012 50 0 in-vitro ADAARM CC(=O)Nc1ccc(O)c(C(=O)[O-])c1 164358 166284046 /nfs/dbraw/zinc/28/40/46/166284046.db2.gz GEFDRROBUCULOD-UHFFFAOYSA-N -1 0 195.174 1.049 50 0 world ADAARM CC(=O)Nc1ccc(F)cc1C(=O)[O-] 2571497 166284146 /nfs/dbraw/zinc/28/41/46/166284146.db2.gz QNHDURZULPJHIT-UHFFFAOYSA-N -1 0 197.165 1.482 50 0 ADAARM CC(=O)Nc1ccc([S-])cc1 156196 166284217 /nfs/dbraw/zinc/28/42/17/166284217.db2.gz AYEQJLOHMLYKAV-UHFFFAOYSA-N -1 0 167.233 1.934 50 0 ADAARM CC(=O)Nc1ccc(CC(=O)[O-])cc1 6165883 166284342 /nfs/dbraw/zinc/28/43/42/166284342.db2.gz MROJXXOCABQVEF-UHFFFAOYSA-N -1 0 193.202 1.272 50 0 world ADAARM CC(=O)Nc1ccc(C)cc1C(=O)[O-] 19503630 166284565 /nfs/dbraw/zinc/28/45/65/166284565.db2.gz XQQLTBPENCZOIE-UHFFFAOYSA-N -1 0 193.202 1.652 50 0 ADAARM CC(=O)Nc1ccc([S@](=O)[O-])cc1 16124400 166284570 /nfs/dbraw/zinc/28/45/70/166284570.db2.gz YDQNDKBOOVXRTL-UHFFFAOYSA-N -1 0 199.231 1.226 50 0 in-vitro ADAARM CC(=O)Nc1ccc(C)c(C(=O)[O-])c1 7023268 166284659 /nfs/dbraw/zinc/28/46/59/166284659.db2.gz JWEWTGQYHKEENE-UHFFFAOYSA-N -1 0 193.202 1.652 50 0 in-vitro ADAARM CC(=O)Nc1ccc(F)c(C(=O)[O-])c1 37500397 166284683 /nfs/dbraw/zinc/28/46/83/166284683.db2.gz HGFZDZZEWWPKIB-UHFFFAOYSA-N -1 0 197.165 1.482 50 0 in-vitro ADAARM CC(=O)Nc1cnc(C)c(C(=O)[O-])c1 57348151 166284942 /nfs/dbraw/zinc/28/49/42/166284942.db2.gz ODUJZQAKPRYMHL-UHFFFAOYSA-N -1 0 194.190 1.047 50 0 ADAARM CC(=O)Nc1ccsc1C(=O)[O-] 80264 166285513 /nfs/dbraw/zinc/28/55/13/166285513.db2.gz LLKLTQJOEPWBOE-UHFFFAOYSA-N -1 0 185.204 1.405 50 0 in-vitro ADAARM CC(=O)Nc1sccc1C(=O)[O-] 1389744 166286890 /nfs/dbraw/zinc/28/68/90/166286890.db2.gz RCEBHKDQZCVBTC-UHFFFAOYSA-N -1 0 185.204 1.405 50 0 in-vitro ADAARM CC(=O)OC[C@H](C)CCC(=O)[O-] 1718833 166288060 /nfs/dbraw/zinc/28/80/60/166288060.db2.gz OCLVCORVKBNFRN-ZCFIWIBFSA-N -1 0 174.196 1.050 50 0 in-vitro ADAARM CC(=O)OCc1ccc(C(=O)[O-])cc1 2572859 166288670 /nfs/dbraw/zinc/28/86/70/166288670.db2.gz DLMONAQGOXNQGP-UHFFFAOYSA-N -1 0 194.186 1.448 50 0 in-vitro ADAARM CC(=O)OC[C@@H](C)CCC(=O)[O-] 2036492 166289376 /nfs/dbraw/zinc/28/93/76/166289376.db2.gz OCLVCORVKBNFRN-LURJTMIESA-N -1 0 174.196 1.050 50 0 in-vitro ADAARM CC(=O)OCc1ccc(C(=O)[O-])o1 14490203 166289389 /nfs/dbraw/zinc/28/93/89/166289389.db2.gz VEHIMKWMEKVUMD-UHFFFAOYSA-N -1 0 184.147 1.041 50 0 biogenic,in-vitro ADAARM CC(=O)O[C@H](C(=O)[O-])c1ccccc1 81252 166291669 /nfs/dbraw/zinc/29/16/69/166291669.db2.gz OBCUSTCTKLTMBX-VIFPVBQESA-N -1 0 194.186 1.375 50 0 in-vitro ADAARM CC(=O)Oc1cc(C(=O)[O-])ccc1F 71654869 166292127 /nfs/dbraw/zinc/29/21/27/166292127.db2.gz VQMWRZKDSKMABY-UHFFFAOYSA-N -1 0 198.149 1.449 50 0 ADAARM CC(=O)Oc1ccc(C(=O)[O-])cc1 225517 166292133 /nfs/dbraw/zinc/29/21/33/166292133.db2.gz GDBUZIKSJGRBJP-UHFFFAOYSA-N -1 0 180.159 1.310 50 0 in-vitro ADAARM CC(=O)Oc1cc(C)ccc1C(=O)[O-] 2548021 166292445 /nfs/dbraw/zinc/29/24/45/166292445.db2.gz TYAIGNOSODVIHJ-UHFFFAOYSA-N -1 0 194.186 1.619 50 0 in-vitro ADAARM CC(=O)Oc1c(C)cccc1C(=O)[O-] 1221 166293804 /nfs/dbraw/zinc/29/38/04/166293804.db2.gz XRBMKGUDDJPAMH-UHFFFAOYSA-N -1 0 194.186 1.619 50 0 in-vitro ADAARM CC(=O)Oc1ccc(CC(=O)[O-])cc1 1681228 166294425 /nfs/dbraw/zinc/29/44/25/166294425.db2.gz WCTJRKVPYCQVQM-UHFFFAOYSA-N -1 0 194.186 1.239 50 0 in-vitro ADAARM CC(=O)Oc1cccc(C(=O)[O-])c1C 403290 166295114 /nfs/dbraw/zinc/29/51/14/166295114.db2.gz LHVJUPHCLWIPLZ-UHFFFAOYSA-N -1 0 194.186 1.619 50 0 in-vitro ADAARM CC(=O)Oc1cccc(C)c1C(=O)[O-] 14488787 166295127 /nfs/dbraw/zinc/29/51/27/166295127.db2.gz OSRBGUCAZNZFMF-UHFFFAOYSA-N -1 0 194.186 1.619 50 0 ADAARM CC(=O)[C@@H](C)CCC(=O)[O-] 301188 166295351 /nfs/dbraw/zinc/29/53/51/166295351.db2.gz IEHMHYAHHVRZIF-YFKPBYRVSA-N -1 0 144.170 1.076 50 0 ADAARM CC(=O)[C@@H](C)CCCCC(=O)[O-] 78876424 166295408 /nfs/dbraw/zinc/29/54/08/166295408.db2.gz WFGUTPGXNJPFOF-ZETCQYMHSA-N -1 0 172.224 1.857 50 0 in-vitro ADAARM CC(=O)Oc1cccc(C(=O)[O-])c1 403231 166295755 /nfs/dbraw/zinc/29/57/55/166295755.db2.gz NGMYCWFGNSXLMP-UHFFFAOYSA-N -1 0 180.159 1.310 50 0 ADAARM CC(=O)SCCCCCC(=O)[O-] 2581152 166296231 /nfs/dbraw/zinc/29/62/31/166296231.db2.gz PIFIISOIFYMVLS-UHFFFAOYSA-N -1 0 190.264 1.911 50 0 ADAARM CC(=O)Oc1ccccc1C(=O)[O-] 53 166296378 /nfs/dbraw/zinc/29/63/78/166296378.db2.gz BSYNRYMUTXBXSQ-UHFFFAOYSA-N -1 0 180.159 1.310 50 0 biogenic,fda ADAARM CC(=O)Oc1ccc(C)cc1C(=O)[O-] 32627943 166296403 /nfs/dbraw/zinc/29/64/03/166296403.db2.gz FYMUQQMPOYILBF-UHFFFAOYSA-N -1 0 194.186 1.619 50 0 in-vitro ADAARM CC(=O)S[C@H](C)CC(=O)[O-] 393820 166296610 /nfs/dbraw/zinc/29/66/10/166296610.db2.gz BSPJWLYNHHCMDG-SCSAIBSYSA-N -1 0 162.210 1.129 50 0 ADAARM CC(=O)S[C@@H](C)CC(=O)[O-] 393819 166296673 /nfs/dbraw/zinc/29/66/73/166296673.db2.gz BSPJWLYNHHCMDG-BYPYZUCNSA-N -1 0 162.210 1.129 50 0 ADAARM CC(=O)[C@@H](C)[C@H](C)CC(=O)[O-] 39616550 166297639 /nfs/dbraw/zinc/29/76/39/166297639.db2.gz HTSBQKUGIQMETH-RITPCOANSA-N -1 0 158.197 1.322 50 0 ADAARM CC(=O)[C@@H](CC(=O)[O-])c1ccccc1 1509378 166298188 /nfs/dbraw/zinc/29/81/88/166298188.db2.gz XXFBNFPEZIQQFY-SNVBAGLBSA-N -1 0 192.214 1.834 50 0 ADAARM CC(=O)[C@@H](C)[C@@H](C)CC(=O)[O-] 39616549 166298935 /nfs/dbraw/zinc/29/89/35/166298935.db2.gz HTSBQKUGIQMETH-WDSKDSINSA-N -1 0 158.197 1.322 50 0 ADAARM CC(=O)[C@@H]1C[C@@H](CC(=O)[O-])C1(C)C 119276 166301262 /nfs/dbraw/zinc/30/12/62/166301262.db2.gz SIZDUQQDBXJXLQ-YUMQZZPRSA-N -1 0 184.235 1.712 50 0 ADAARM CC(=O)[C@@H]1CC=CC[C@]1(C)C(=O)[O-] 43762071 166301634 /nfs/dbraw/zinc/30/16/34/166301634.db2.gz CCLLZKMJHRWAOU-WPRPVWTQSA-N -1 0 182.219 1.633 50 0 ADAARM CC(=O)c1sc2ccccc2c1[O-] 101408805 166302958 /nfs/dbraw/zinc/30/29/58/166302958.db2.gz ALLOXTNJJHYPLR-JTQLQIEISA-N -1 0 192.239 1.933 50 0 ADAARM CC(=O)[C@@H]1C[C@H](CC(=O)[O-])C1(C)C 119281 166303727 /nfs/dbraw/zinc/30/37/27/166303727.db2.gz SIZDUQQDBXJXLQ-SFYZADRCSA-N -1 0 184.235 1.712 50 0 in-vitro ADAARM CC(=O)[C@@H]1C[C@H](C(=O)[O-])C1(C)C 33807893 166303920 /nfs/dbraw/zinc/30/39/20/166303920.db2.gz VZUKBNZKASVATD-NKWVEPMBSA-N -1 0 170.208 1.322 50 0 ADAARM CC(=O)C1=C([O-])c2ccccc2C1 100221976 166304321 /nfs/dbraw/zinc/30/43/21/166304321.db2.gz QUIWSCUJFRGKMD-JTQLQIEISA-N -1 0 174.199 1.631 50 0 ADAARM CC(=O)[C@H](C)[C@@H](C)CC(=O)[O-] 39616547 166305384 /nfs/dbraw/zinc/30/53/84/166305384.db2.gz HTSBQKUGIQMETH-NTSWFWBYSA-N -1 0 158.197 1.322 50 0 ADAARM CC(=O)[C@H](C)[C@H](C)CC(=O)[O-] 39616548 166305780 /nfs/dbraw/zinc/30/57/80/166305780.db2.gz HTSBQKUGIQMETH-PHDIDXHHSA-N -1 0 158.197 1.322 50 0 ADAARM CC(=O)[C@H](C)CCC(=O)[O-] 4794106 166305954 /nfs/dbraw/zinc/30/59/54/166305954.db2.gz IEHMHYAHHVRZIF-RXMQYKEDSA-N -1 0 144.170 1.076 50 0 ADAARM CC(=O)[C@H](C)CCCCC(=O)[O-] 78876426 166306475 /nfs/dbraw/zinc/30/64/75/166306475.db2.gz WFGUTPGXNJPFOF-SSDOTTSWSA-N -1 0 172.224 1.857 50 0 in-vitro ADAARM CC(=O)[C@H](CC(=O)[O-])c1ccccc1 1509381 166307571 /nfs/dbraw/zinc/30/75/71/166307571.db2.gz XXFBNFPEZIQQFY-JTQLQIEISA-N -1 0 192.214 1.834 50 0 ADAARM CC(=O)[C@H]1C[C@@H](C(=O)[O-])C1(C)C 33807896 166310995 /nfs/dbraw/zinc/31/09/95/166310995.db2.gz VZUKBNZKASVATD-RQJHMYQMSA-N -1 0 170.208 1.322 50 0 ADAARM CC(=O)[C@H]1C[C@@H](CC(=O)[O-])C1(C)C 119273 166311249 /nfs/dbraw/zinc/31/12/49/166311249.db2.gz SIZDUQQDBXJXLQ-JGVFFNPUSA-N -1 0 184.235 1.712 50 0 ADAARM CC(=O)[C@H]1C[C@H](CC(=O)[O-])C1(C)C 119277 166312233 /nfs/dbraw/zinc/31/22/33/166312233.db2.gz SIZDUQQDBXJXLQ-HTQZYQBOSA-N -1 0 184.235 1.712 50 0 ADAARM CC(=O)c1sc2ccccc2c1[O-] 101408804 166312267 /nfs/dbraw/zinc/31/22/67/166312267.db2.gz ALLOXTNJJHYPLR-SNVBAGLBSA-N -1 0 192.239 1.933 50 0 ADAARM CC(=O)C1=C([O-])c2ccccc2C1 1555255 166312597 /nfs/dbraw/zinc/31/25/97/166312597.db2.gz QUIWSCUJFRGKMD-SNVBAGLBSA-N -1 0 174.199 1.631 50 0 ADAARM CC(=O)c1c(C)[nH]c(C(=O)[O-])c1C 62274 166313467 /nfs/dbraw/zinc/31/34/67/166313467.db2.gz SQFWNYAZHOVSPA-UHFFFAOYSA-N -1 0 181.191 1.532 50 0 in-vitro ADAARM CC(=O)c1c(CCC(=O)[O-])c[nH]c1C 6068793 166313808 /nfs/dbraw/zinc/31/38/08/166313808.db2.gz PNZIZPJYPBTHTM-UHFFFAOYSA-N -1 0 195.218 1.543 50 0 ADAARM CC(=O)c1c(C(=O)[O-])[nH]c(C)c1C 50099 166314228 /nfs/dbraw/zinc/31/42/28/166314228.db2.gz PPSGKMWFWAXDHT-UHFFFAOYSA-N -1 0 181.191 1.532 50 0 ADAARM CC(=O)c1[nH]c(C)c(C(=O)[O-])c1C 179378 166314876 /nfs/dbraw/zinc/31/48/76/166314876.db2.gz ZGJJSECHXQTROG-UHFFFAOYSA-N -1 0 181.191 1.532 50 0 in-vitro ADAARM CC(=O)c1cc(C(=O)[O-])ccc1O 8048294 166316084 /nfs/dbraw/zinc/31/60/84/166316084.db2.gz FPBXWXGOFQSROI-UHFFFAOYSA-N -1 0 180.159 1.293 50 0 in-vitro ADAARM CC(=O)c1c([O-])cc(F)cc1F 72287040 166316592 /nfs/dbraw/zinc/31/65/92/166316592.db2.gz SEZJLXWFVFPASJ-UHFFFAOYSA-N -1 0 172.130 1.873 50 0 in-vitro ADAARM CC(=O)c1cc(C(=O)[O-])co1 39147513 166316711 /nfs/dbraw/zinc/31/67/11/166316711.db2.gz BGXPRUOBILDAFT-UHFFFAOYSA-N -1 0 154.121 1.180 50 0 in-vitro ADAARM CC(=O)c1cc(C(=O)[O-])ccc1C 36196140 166316798 /nfs/dbraw/zinc/31/67/98/166316798.db2.gz XLXKREYXAYVPFU-UHFFFAOYSA-N -1 0 178.187 1.896 50 0 in-vitro ADAARM CC(=O)c1cc(C(=O)[O-])oc1C 68561915 166317597 /nfs/dbraw/zinc/31/75/97/166317597.db2.gz XCXSFIPLAOADQJ-UHFFFAOYSA-N -1 0 168.148 1.489 50 0 ADAARM CC(=O)c1cc(C(=O)[O-])cs1 4384247 166317605 /nfs/dbraw/zinc/31/76/05/166317605.db2.gz GSPVECVNXXJOGI-UHFFFAOYSA-N -1 0 170.189 1.649 50 0 in-vitro ADAARM CC(=O)c1cc(C(=O)[O-])ccc1F 75844373 166317650 /nfs/dbraw/zinc/31/76/50/166317650.db2.gz RDQMOHIQAIRPQX-UHFFFAOYSA-N -1 0 182.150 1.727 50 0 ADAARM CC(=O)c1cc(C(=O)[O-])c(C)nc1C 75581167 166317721 /nfs/dbraw/zinc/31/77/21/166317721.db2.gz RUAHIVXSKIRGGJ-UHFFFAOYSA-N -1 0 193.202 1.599 50 0 in-vitro ADAARM CC(=O)c1cc(Cl)c([O-])cc1O 2529829 166319505 /nfs/dbraw/zinc/31/95/05/166319505.db2.gz CVJQCEUAIVQCDK-UHFFFAOYSA-N -1 0 186.594 1.954 50 0 in-vitro ADAARM CC(=O)c1cc(Cl)cnc1C(=O)[O-] 43827928 166319575 /nfs/dbraw/zinc/31/95/75/166319575.db2.gz PRPIHVZKYLUSBL-UHFFFAOYSA-N -1 0 199.593 1.636 50 0 ADAARM CC(=O)c1cc(F)c([O-])c(F)c1 38518566 166319722 /nfs/dbraw/zinc/31/97/22/166319722.db2.gz QPXWOHYRUCULSO-UHFFFAOYSA-N -1 0 172.130 1.873 50 0 ADAARM CC(=O)c1cc(CCC(=O)[O-])oc1C 4218726 166320413 /nfs/dbraw/zinc/32/04/13/166320413.db2.gz NYHREHZIVDLXDZ-UHFFFAOYSA-N -1 0 196.202 1.808 50 0 in-vitro ADAARM CC(=O)c1cc(CC(=O)[O-])cs1 1296255 166320595 /nfs/dbraw/zinc/32/05/95/166320595.db2.gz MJVYNWQVFSTJEY-UHFFFAOYSA-N -1 0 184.216 1.578 50 0 in-vitro ADAARM CC(=O)c1ccc(C(=O)[O-])o1 39395055 166321144 /nfs/dbraw/zinc/32/11/44/166321144.db2.gz MVLQSHUTWBHYIU-UHFFFAOYSA-N -1 0 154.121 1.180 50 0 in-vitro ADAARM CC(=O)c1ccc(C(=O)[O-])cc1O 39148480 166321296 /nfs/dbraw/zinc/32/12/96/166321296.db2.gz MKTAASUBWXZBNB-UHFFFAOYSA-N -1 0 180.159 1.293 50 0 in-vitro ADAARM CC(=O)c1ccc(C(=O)[O-])cc1 1747138 166321814 /nfs/dbraw/zinc/32/18/14/166321814.db2.gz QBHDSQZASIBAAI-UHFFFAOYSA-N -1 0 164.160 1.587 50 0 ADAARM CC(=O)c1ccc(C=CC(=O)[O-])o1 31989 166322156 /nfs/dbraw/zinc/32/21/56/166322156.db2.gz HPGYWVBLRIJUIB-HWKANZROSA-N -1 0 180.159 1.580 50 0 ADAARM CC(=O)c1ccc(C(=O)[O-])c(F)c1 95218294 166322653 /nfs/dbraw/zinc/32/26/53/166322653.db2.gz VLZOECVDUSVHBH-UHFFFAOYSA-N -1 0 182.150 1.727 50 0 in-vitro ADAARM CC(=O)c1ccc(C(=O)[O-])s1 156366 166322824 /nfs/dbraw/zinc/32/28/24/166322824.db2.gz LIKIMWYKJUFVJP-UHFFFAOYSA-N -1 0 170.189 1.649 50 0 in-vitro ADAARM CC(=O)c1ccc(CC(=O)[O-])s1 14987776 166323672 /nfs/dbraw/zinc/32/36/72/166323672.db2.gz DQCRHXGMBKPIEI-UHFFFAOYSA-N -1 0 184.216 1.578 50 0 in-vitro ADAARM CC(=O)c1ccc([O-])cc1F 157340 166323711 /nfs/dbraw/zinc/32/37/11/166323711.db2.gz ZCZIRBNZMFUCOH-UHFFFAOYSA-N -1 0 154.140 1.734 50 0 in-vitro ADAARM CC(=O)c1ccc(CCC(=O)[O-])cc1 1757035 166324142 /nfs/dbraw/zinc/32/41/42/166324142.db2.gz LALDELVQASOQTB-UHFFFAOYSA-N -1 0 192.214 1.906 50 0 ADAARM CC(=O)c1ccc(CC(=O)[O-])cc1 21300082 166324199 /nfs/dbraw/zinc/32/41/99/166324199.db2.gz DQGDHZGCMKDNRW-UHFFFAOYSA-N -1 0 178.187 1.516 50 0 in-vitro ADAARM CC(=O)c1ccc([O-])c(F)c1F 75926807 166324285 /nfs/dbraw/zinc/32/42/85/166324285.db2.gz DXJWCOHONCZWAJ-UHFFFAOYSA-N -1 0 172.130 1.873 50 0 ADAARM CC(=O)c1ccc(O)c(C(=O)[O-])c1 163369 166325142 /nfs/dbraw/zinc/32/51/42/166325142.db2.gz NZRDKNBIPVLNHA-UHFFFAOYSA-N -1 0 180.159 1.293 50 0 biogenic,in-vitro ADAARM CC(=O)c1ccc([O-])c(F)c1 2558780 166325215 /nfs/dbraw/zinc/32/52/15/166325215.db2.gz GSWTXZXGONEVJC-UHFFFAOYSA-N -1 0 154.140 1.734 50 0 in-vitro ADAARM CC(=O)c1ccc(F)c(F)c1[O-] 35923576 166325280 /nfs/dbraw/zinc/32/52/80/166325280.db2.gz NGHOATHDUMGWQN-UHFFFAOYSA-N -1 0 172.130 1.873 50 0 ADAARM CC(=O)c1ccc(N)c(C(=O)[O-])c1 13548207 166325376 /nfs/dbraw/zinc/32/53/76/166325376.db2.gz UHAJXWNQVHUJAH-UHFFFAOYSA-N -1 0 179.175 1.170 50 0 in-vitro ADAARM CC(=O)c1ccc(NCC(=O)[O-])cc1 4543136 166325488 /nfs/dbraw/zinc/32/54/88/166325488.db2.gz AEXFITBEFOTRCS-UHFFFAOYSA-N -1 0 193.202 1.386 50 0 ADAARM CC(=O)c1ccc(OCC(=O)[O-])cc1 115002 166326046 /nfs/dbraw/zinc/32/60/46/166326046.db2.gz KMXZEXUYXUMHEQ-UHFFFAOYSA-N -1 0 194.186 1.353 50 0 in-vitro ADAARM CC(=O)c1ccc(F)c([O-])c1F 39128310 166326220 /nfs/dbraw/zinc/32/62/20/166326220.db2.gz MLLPYLDZFBDNON-UHFFFAOYSA-N -1 0 172.130 1.873 50 0 ADAARM CC(=O)c1cccc(C(=O)[O-])c1 1641228 166327590 /nfs/dbraw/zinc/32/75/90/166327590.db2.gz CHZPJUSFUDUEMZ-UHFFFAOYSA-N -1 0 164.160 1.587 50 0 biogenic,in-vitro ADAARM CC(=O)c1cccc(OCC(=O)[O-])c1 1681621 166327848 /nfs/dbraw/zinc/32/78/48/166327848.db2.gz VDZJGFDUSYCVJA-UHFFFAOYSA-N -1 0 194.186 1.353 50 0 in-vitro ADAARM CC(=O)c1ccccc1[C@H](O)C(=O)[O-] 37594075 166329286 /nfs/dbraw/zinc/32/92/86/166329286.db2.gz YCCSWLJUVZBEAS-VIFPVBQESA-N -1 0 194.186 1.007 50 0 ADAARM CC(=O)c1ccccc1OCC(=O)[O-] 137688 166329376 /nfs/dbraw/zinc/32/93/76/166329376.db2.gz GQZDTCFUDGMSOS-UHFFFAOYSA-N -1 0 194.186 1.353 50 0 in-vitro ADAARM CC(=O)c1ccccc1C(=O)[O-] 157437 166329524 /nfs/dbraw/zinc/32/95/24/166329524.db2.gz QDAWXRKTSATEOP-UHFFFAOYSA-N -1 0 164.160 1.587 50 0 biogenic,in-vitro ADAARM CC(=O)c1ccsc1C(=O)[O-] 334195 166330077 /nfs/dbraw/zinc/33/00/77/166330077.db2.gz QQVIOEXFJFFVID-UHFFFAOYSA-N -1 0 170.189 1.649 50 0 ADAARM CC(=O)c1ccccc1[C@@H](O)C(=O)[O-] 37594076 166330273 /nfs/dbraw/zinc/33/02/73/166330273.db2.gz YCCSWLJUVZBEAS-SECBINFHSA-N -1 0 194.186 1.007 50 0 in-vitro ADAARM CC(=O)c1csc(C(=O)[O-])c1 39410195 166332392 /nfs/dbraw/zinc/33/23/92/166332392.db2.gz XYGMOSFVNZUTEK-UHFFFAOYSA-N -1 0 170.189 1.649 50 0 in-vitro ADAARM CC(=O)c1nc(C(=O)[O-])cs1 3650185 166332921 /nfs/dbraw/zinc/33/29/21/166332921.db2.gz SQOJCKCNKKLIFE-UHFFFAOYSA-N -1 0 171.177 1.044 50 0 ADAARM CC(=O)c1nn(C(C)(C)C)cc1[O-] 66054553 166334788 /nfs/dbraw/zinc/33/47/88/166334788.db2.gz PRYVLCUXMUSTBM-UHFFFAOYSA-N -1 0 182.223 1.546 50 0 in-vitro ADAARM CC(=O)c1ncc(C(=O)[O-])s1 66338738 166336128 /nfs/dbraw/zinc/33/61/28/166336128.db2.gz LIFGFPYQXSGAQL-UHFFFAOYSA-N -1 0 171.177 1.044 50 0 ADAARM CC(C(=O)[O-])=C(F)F 34089765 166337589 /nfs/dbraw/zinc/33/75/89/166337589.db2.gz LYFOSNDRAFBHET-UHFFFAOYSA-N -1 0 122.070 1.242 50 0 ADAARM CC(C(=O)[O-])=C1CCCC1 29323140 166338229 /nfs/dbraw/zinc/33/82/29/166338229.db2.gz CWUGOLONOBYVMN-UHFFFAOYSA-N -1 0 140.182 1.962 50 0 in-vitro ADAARM CC(C)(Br)C(=O)[O-] 1672520 166338530 /nfs/dbraw/zinc/33/85/30/166338530.db2.gz XXSPGBOGLXKMDU-UHFFFAOYSA-N -1 0 167.002 1.245 50 0 in-vitro ADAARM CC(C(=O)[O-])=C1CCC1 86716718 166338718 /nfs/dbraw/zinc/33/87/18/166338718.db2.gz MSGAOXRUBBVPMC-UHFFFAOYSA-N -1 0 126.155 1.571 50 0 ADAARM CC(C)(Br)CC(=O)[O-] 98090952 166338799 /nfs/dbraw/zinc/33/87/99/166338799.db2.gz IEVAKUCVZWTRHQ-UHFFFAOYSA-N -1 0 181.029 1.635 50 0 in-vitro ADAARM CC(C)(C(=O)[O-])c1ccc(N)nc1 88613775 166339658 /nfs/dbraw/zinc/33/96/58/166339658.db2.gz XFQKWWXKWWWYRH-UHFFFAOYSA-N -1 0 180.207 1.026 50 0 in-vitro ADAARM CC(C)(C(=O)[O-])C(F)(F)F 14628902 166339878 /nfs/dbraw/zinc/33/98/78/166339878.db2.gz VMFSJVUPIXOCFO-UHFFFAOYSA-N -1 0 156.103 1.660 50 0 ADAARM CC(C)(C(=O)[O-])C(F)F 98209698 166340092 /nfs/dbraw/zinc/34/00/92/166340092.db2.gz CJUCPGKPFFVMPL-UHFFFAOYSA-N -1 0 138.113 1.362 50 0 in-vitro ADAARM CC(C)(C(=O)[O-])C1CCOCC1 83138215 166340207 /nfs/dbraw/zinc/34/02/07/166340207.db2.gz WSSGLIOHZIVSFE-UHFFFAOYSA-N -1 0 172.224 1.524 50 0 ADAARM CC(C)(C(=O)[O-])C1CC1 78160341 166340648 /nfs/dbraw/zinc/34/06/48/166340648.db2.gz UNNZYCYDGUQDDK-UHFFFAOYSA-N -1 0 128.171 1.507 50 0 in-vitro ADAARM CC(C)(C(=O)[O-])c1ccc(O)cc1 34402614 166341421 /nfs/dbraw/zinc/34/14/21/166341421.db2.gz PECVBUCAGSDWKQ-UHFFFAOYSA-N -1 0 180.203 1.754 50 0 in-vitro ADAARM CC(C)(C(=O)[O-])c1ccc(N)cc1 34741430 166341752 /nfs/dbraw/zinc/34/17/52/166341752.db2.gz NYMSWDCXXWVJRI-UHFFFAOYSA-N -1 0 179.219 1.631 50 0 in-vitro ADAARM CC(C)(C(=O)[O-])C1CCC1 161200726 166341760 /nfs/dbraw/zinc/34/17/60/166341760.db2.gz OTMDEPJUKQXJFO-UHFFFAOYSA-N -1 0 142.198 1.897 50 0 ADAARM CC(C)(C(=O)[O-])C1CCC(O)CC1 98095691 166341924 /nfs/dbraw/zinc/34/19/24/166341924.db2.gz OSYUEUGIKIJRPD-UHFFFAOYSA-N -1 0 186.251 1.648 50 0 in-vitro ADAARM CC(C)(C(=O)[O-])c1ccc(F)cn1 98214123 166342290 /nfs/dbraw/zinc/34/22/90/166342290.db2.gz NZFBVVOJAZULAR-UHFFFAOYSA-N -1 0 183.182 1.583 50 0 ADAARM CC(C)(C(=O)[O-])c1cccc(N)c1 98213470 166342932 /nfs/dbraw/zinc/34/29/32/166342932.db2.gz AQMIHACOZPBRBJ-UHFFFAOYSA-N -1 0 179.219 1.631 50 0 ADAARM CC(C)(C(=O)[O-])n1cc(Cl)cn1 2535177 166342949 /nfs/dbraw/zinc/34/29/49/166342949.db2.gz FXOYRQOITFKUMP-UHFFFAOYSA-N -1 0 188.614 1.356 50 0 in-vitro ADAARM CC(C)(C(=O)[O-])c1ccco1 42784383 166343267 /nfs/dbraw/zinc/34/32/67/166343267.db2.gz ZFVISZPEHSSMCC-UHFFFAOYSA-N -1 0 154.165 1.642 50 0 ADAARM CC(C)(C(=O)[O-])c1ccccn1 25336452 166343417 /nfs/dbraw/zinc/34/34/17/166343417.db2.gz SSUAULNKNQTVOL-UHFFFAOYSA-N -1 0 165.192 1.444 50 0 in-vitro ADAARM CC(C)(C(=O)[O-])c1ccccc1O 32170740 166343450 /nfs/dbraw/zinc/34/34/50/166343450.db2.gz USDDEMINYATPDR-UHFFFAOYSA-N -1 0 180.203 1.754 50 0 ADAARM CC(C)(C)/C=C/C(=O)[O-] 1747120 166343470 /nfs/dbraw/zinc/34/34/70/166343470.db2.gz RPVPMVHPERYZNF-SNAWJCMRSA-N -1 0 128.171 1.673 50 0 in-vitro ADAARM CC(C)(C(=O)[O-])c1ncccc1F 98214154 166343809 /nfs/dbraw/zinc/34/38/09/166343809.db2.gz KZCNIODWPYKFNP-UHFFFAOYSA-N -1 0 183.182 1.583 50 0 ADAARM CC(C)(C(=O)[O-])n1cccc1 40457302 166343844 /nfs/dbraw/zinc/34/38/44/166343844.db2.gz YKXUKPUNCLSXBA-UHFFFAOYSA-N -1 0 153.181 1.308 50 0 ADAARM CC(C)(C(=O)[O-])c1ccoc1 42784382 166343911 /nfs/dbraw/zinc/34/39/11/166343911.db2.gz GUHCLBWSZGUQQW-UHFFFAOYSA-N -1 0 154.165 1.642 50 0 ADAARM CC(C)(C(=O)[O-])c1cccnc1 34550854 166343979 /nfs/dbraw/zinc/34/39/79/166343979.db2.gz KKTMNUCQFGXDNQ-UHFFFAOYSA-N -1 0 165.192 1.444 50 0 in-vitro ADAARM CC(C)(C(=O)[O-])c1ccncc1 39017433 166344012 /nfs/dbraw/zinc/34/40/12/166344012.db2.gz NXMDCBMOHHILDN-UHFFFAOYSA-N -1 0 165.192 1.444 50 0 ADAARM CC(C)(C)C(=O)NCCCC(=O)[O-] 1545856 166345023 /nfs/dbraw/zinc/34/50/23/166345023.db2.gz SRPNQDXRVRCTNK-UHFFFAOYSA-N -1 0 187.239 1.014 50 0 investigational ADAARM CC(C)(C)C(=O)N1CCC[C@H]1C(=O)[O-] 227556 166345817 /nfs/dbraw/zinc/34/58/17/166345817.db2.gz PKLZSYAHHJSOFE-ZETCQYMHSA-N -1 0 199.250 1.108 50 0 in-vitro ADAARM CC(C)(C)C(=O)N1CCC[C@@H]1C(=O)[O-] 227560 166346040 /nfs/dbraw/zinc/34/60/40/166346040.db2.gz PKLZSYAHHJSOFE-SSDOTTSWSA-N -1 0 199.250 1.108 50 0 in-vitro ADAARM CC(C)(C)C(=O)[O-] 7993 166346395 /nfs/dbraw/zinc/34/63/95/166346395.db2.gz IUGYQRQAERSCNH-UHFFFAOYSA-N -1 0 102.133 1.117 50 0 endogenous,in-man ADAARM CC(C)(C)CC(=O)[O-] 388597 166348517 /nfs/dbraw/zinc/34/85/17/166348517.db2.gz MLMQPDHYNJCQAO-UHFFFAOYSA-N -1 0 116.160 1.507 50 0 in-vitro ADAARM CC(C)(C)CC(=O)C(=O)[O-] 2379678 166348611 /nfs/dbraw/zinc/34/86/11/166348611.db2.gz QDGMKZBNMLHUFX-UHFFFAOYSA-N -1 0 144.170 1.076 50 0 in-vitro ADAARM CC(C)(C)C1=C([O-])COC1=O 100085026 166350012 /nfs/dbraw/zinc/35/00/12/166350012.db2.gz FCQYJJRHGZWCNZ-UHFFFAOYSA-N -1 0 156.181 1.401 50 0 in-vitro ADAARM CC(C)(C)CCC(=O)C(=O)[O-] 58649700 166350477 /nfs/dbraw/zinc/35/04/77/166350477.db2.gz XOBCNMHHIDUDSZ-UHFFFAOYSA-N -1 0 158.197 1.466 50 0 in-vitro ADAARM CC(C)(C)CCS(=O)(=O)[O-] 3075436 166350650 /nfs/dbraw/zinc/35/06/50/166350650.db2.gz SWJVHJZZBCLYLA-UHFFFAOYSA-N -1 0 166.242 1.310 50 0 ADAARM CC(C)(C)CCC(=O)[O-] 2039899 166350893 /nfs/dbraw/zinc/35/08/93/166350893.db2.gz HMMSZUQCCUWXRA-UHFFFAOYSA-N -1 0 130.187 1.897 50 0 ADAARM CC(C)(C)CCn1cc(C(=O)[O-])nn1 50213415 166350947 /nfs/dbraw/zinc/35/09/47/166350947.db2.gz RBWSBVWULHLROL-UHFFFAOYSA-N -1 0 197.238 1.413 50 0 ADAARM CC(C)(C)C[C@@H](O)CC(=O)[O-] 3651306 166355614 /nfs/dbraw/zinc/35/56/14/166355614.db2.gz PHACRADGRHURFF-LURJTMIESA-N -1 0 160.213 1.258 50 0 in-vitro ADAARM CC(C)(C)C[C@@](C)(O)C(=O)[O-] 2042200 166355748 /nfs/dbraw/zinc/35/57/48/166355748.db2.gz ZRGZOSVVPXKTRS-MRVPVSSYSA-N -1 0 160.213 1.258 50 0 ADAARM CC(C)(C)C[C@H](O)CC(=O)[O-] 3651304 166356549 /nfs/dbraw/zinc/35/65/49/166356549.db2.gz PHACRADGRHURFF-ZCFIWIBFSA-N -1 0 160.213 1.258 50 0 in-vitro ADAARM CC(C)(C)C[C@](C)(O)C(=O)[O-] 1747136 166356599 /nfs/dbraw/zinc/35/65/99/166356599.db2.gz ZRGZOSVVPXKTRS-QMMMGPOBSA-N -1 0 160.213 1.258 50 0 ADAARM CC(C)(C)[N-]C(=O)C(F)(F)F 372292 166360917 /nfs/dbraw/zinc/36/09/17/166360917.db2.gz MMQPTWDSLZDCBY-UHFFFAOYSA-N -1 0 169.146 1.463 50 0 ADAARM CC(C)(C)NC(=O)CCCC(=O)[O-] 4680980 166362856 /nfs/dbraw/zinc/36/28/56/166362856.db2.gz UWQLBZCBTKHNNL-UHFFFAOYSA-N -1 0 187.239 1.156 50 0 ADAARM CC(C)(C)Nc1cc(C(=O)[O-])ccn1 19844565 166364414 /nfs/dbraw/zinc/36/44/14/166364414.db2.gz UJQVMCGFDOWHHJ-UHFFFAOYSA-N -1 0 194.234 1.990 50 0 ADAARM CC(C)(C)OC(=O)C1(C(=O)[O-])CC1 82073990 166367608 /nfs/dbraw/zinc/36/76/08/166367608.db2.gz FSQXAHDYGFYONQ-UHFFFAOYSA-N -1 0 186.207 1.193 50 0 in-vitro ADAARM CC(C)(C)OC(=O)C(C)(C)C(=O)[O-] 1718992 166367847 /nfs/dbraw/zinc/36/78/47/166367847.db2.gz OQXONLSMRNDAOW-UHFFFAOYSA-N -1 0 188.223 1.439 50 0 ADAARM CC(C)(C)OC(=O)N1CC(=O)C=C1[O-] 14684414 166368185 /nfs/dbraw/zinc/36/81/85/166368185.db2.gz FUOLLMGMLYOWGP-UHFFFAOYSA-N -1 0 199.206 1.206 50 0 in-vitro ADAARM CC(C)(C)OC(=O)CCC(=O)[O-] 2564717 166368829 /nfs/dbraw/zinc/36/88/29/166368829.db2.gz PCOCFIOYWNCGBM-UHFFFAOYSA-N -1 0 174.196 1.193 50 0 in-vitro ADAARM CC(C)(C)OC(=O)CCCC(=O)[O-] 34545937 166369114 /nfs/dbraw/zinc/36/91/14/166369114.db2.gz VZHNAVSRNGLHRD-UHFFFAOYSA-N -1 0 188.223 1.583 50 0 in-vitro ADAARM CC(C)(C)Nc1ncccc1C(=O)[O-] 19844569 166369486 /nfs/dbraw/zinc/36/94/86/166369486.db2.gz RGZQIUDTUICWNF-UHFFFAOYSA-N -1 0 194.234 1.990 50 0 in-vitro ADAARM CC(C)(C)OC(=O)[C@@H]1C[C@@H]1C(=O)[O-] 75824204 166369959 /nfs/dbraw/zinc/36/99/59/166369959.db2.gz IQIADELBDBDDAW-NTSWFWBYSA-N -1 0 186.207 1.049 50 0 in-vitro ADAARM CC(C)(C)OC(=O)[C@H]1C[C@H]1C(=O)[O-] 75824207 166370688 /nfs/dbraw/zinc/37/06/88/166370688.db2.gz IQIADELBDBDDAW-RITPCOANSA-N -1 0 186.207 1.049 50 0 ADAARM CC(C)(C)OC(=O)[C@@H]1C[C@H]1C(=O)[O-] 75824206 166370759 /nfs/dbraw/zinc/37/07/59/166370759.db2.gz IQIADELBDBDDAW-PHDIDXHHSA-N -1 0 186.207 1.049 50 0 ADAARM CC(C)(C)OCc1cc(C(=O)[O-])no1 42416764 166372343 /nfs/dbraw/zinc/37/23/43/166372343.db2.gz QFGJEOMHKLFVDN-UHFFFAOYSA-N -1 0 199.206 1.688 50 0 in-vitro ADAARM CC(C)(C)Oc1cc(C(=O)[O-])ccn1 20509166 166372856 /nfs/dbraw/zinc/37/28/56/166372856.db2.gz UHYLPLBJEKZQHO-UHFFFAOYSA-N -1 0 195.218 1.957 50 0 in-vitro ADAARM CC(C)(C)Oc1cccc(C(=O)[O-])n1 44199431 166373175 /nfs/dbraw/zinc/37/31/75/166373175.db2.gz YCQBBBFIVUMNRM-UHFFFAOYSA-N -1 0 195.218 1.957 50 0 in-vitro ADAARM CC(C)(C)OCCC(=O)[O-] 153957 166373402 /nfs/dbraw/zinc/37/34/02/166373402.db2.gz KXZYUJNAHMNZBA-UHFFFAOYSA-N -1 0 146.186 1.276 50 0 ADAARM CC(C)(C)OCCCC(=O)[O-] 34958096 166373822 /nfs/dbraw/zinc/37/38/22/166373822.db2.gz VPQYEQPKLWDOHK-UHFFFAOYSA-N -1 0 160.213 1.666 50 0 in-vitro ADAARM CC(C)(C)Oc1ccc(C(=O)[O-])nc1 122757541 166373826 /nfs/dbraw/zinc/37/38/26/166373826.db2.gz ZTRGDTSIOIZIPS-UHFFFAOYSA-N -1 0 195.218 1.957 50 0 in-vitro ADAARM CC(C)(C)Oc1ccc(C(=O)[O-])cn1 20509176 166374476 /nfs/dbraw/zinc/37/44/76/166374476.db2.gz AWWKWKCSQKWENM-UHFFFAOYSA-N -1 0 195.218 1.957 50 0 in-vitro ADAARM CC(C)(C)[C@@H](O)CCC(=O)[O-] 43372805 166375749 /nfs/dbraw/zinc/37/57/49/166375749.db2.gz FVWZWJFENZDATQ-LURJTMIESA-N -1 0 160.213 1.258 50 0 ADAARM CC(C)(C)[C@H](O)CCC(=O)[O-] 43372803 166379156 /nfs/dbraw/zinc/37/91/56/166379156.db2.gz FVWZWJFENZDATQ-ZCFIWIBFSA-N -1 0 160.213 1.258 50 0 ADAARM CC(C)(C)c1[nH]cnc1C(=O)[O-] 39058662 166380561 /nfs/dbraw/zinc/38/05/61/166380561.db2.gz CHZBPWFTYFOPMN-UHFFFAOYSA-N -1 0 168.196 1.405 50 0 ADAARM CC(C)(C)[S@@](=O)CCC(=O)[O-] 4753655 166381150 /nfs/dbraw/zinc/38/11/50/166381150.db2.gz QYSVNNSLFRNRMZ-LLVKDONJSA-N -1 0 178.253 1.008 50 0 ADAARM CC(C)(C)S(=O)[O-] 17044505 166381348 /nfs/dbraw/zinc/38/13/48/166381348.db2.gz DUWLIIPTRMQEAP-UHFFFAOYSA-N -1 0 122.189 1.007 50 0 ADAARM CC(C)(C)[S@](=O)CCC(=O)[O-] 4753657 166381624 /nfs/dbraw/zinc/38/16/24/166381624.db2.gz QYSVNNSLFRNRMZ-NSHDSACASA-N -1 0 178.253 1.008 50 0 ADAARM CC(C)(C)c1n[nH]cc1C(=O)[O-] 20357814 166382050 /nfs/dbraw/zinc/38/20/50/166382050.db2.gz CWYRBBYXHPMQBP-UHFFFAOYSA-N -1 0 168.196 1.405 50 0 in-vitro ADAARM CC(C)(C)c1cc(C(=O)[O-])[nH]c(=O)n1 13564900 166382991 /nfs/dbraw/zinc/38/29/91/166382991.db2.gz VJBOARHIJSWQLY-UHFFFAOYSA-N -1 0 196.206 1.178 50 0 ADAARM CC(C)(C)c1ccc(C(=O)[O-])c(=O)[nH]1 13535877 166383006 /nfs/dbraw/zinc/38/30/06/166383006.db2.gz XXHBAJHDIJJBLF-UHFFFAOYSA-N -1 0 195.218 1.783 50 0 ADAARM CC(C)(C)c1cc(C(=O)[O-])no1 4234926 166383027 /nfs/dbraw/zinc/38/30/27/166383027.db2.gz GBFOGDDBEDQGJW-UHFFFAOYSA-N -1 0 169.180 1.670 50 0 in-vitro ADAARM CC(C)(C)c1cc(=O)n2[n-]ccc2n1 39955772 166383850 /nfs/dbraw/zinc/38/38/50/166383850.db2.gz OCULFYBESVUSEO-UHFFFAOYSA-N -1 0 191.234 1.320 50 0 ADAARM CC(C)(C)c1cc(=O)c(C(=O)[O-])c[nH]1 82386807 166384184 /nfs/dbraw/zinc/38/41/84/166384184.db2.gz QWXVBXWTSVKMDP-UHFFFAOYSA-N -1 0 195.218 1.783 50 0 in-vitro ADAARM CC(C)(C)c1cc(C(=O)[O-])on1 19045961 166384380 /nfs/dbraw/zinc/38/43/80/166384380.db2.gz SLQOTICTFRAFGX-UHFFFAOYSA-N -1 0 169.180 1.670 50 0 ADAARM CC(C)(C)c1cc(C(=O)[O-])n[nH]1 4674344 166384462 /nfs/dbraw/zinc/38/44/62/166384462.db2.gz RQRWZFJMPKHYIC-UHFFFAOYSA-N -1 0 168.196 1.405 50 0 in-vitro ADAARM CC(C)(C)c1cc(C(=O)[O-])cc(=O)[nH]1 82386776 166384911 /nfs/dbraw/zinc/38/49/11/166384911.db2.gz KDJDPVXVRFKEDR-UHFFFAOYSA-N -1 0 195.218 1.371 50 0 ADAARM CC(C)(C)c1nc(C(=O)[O-])co1 51075269 166385289 /nfs/dbraw/zinc/38/52/89/166385289.db2.gz GVWUJKRGBRORLJ-UHFFFAOYSA-N -1 0 169.180 1.670 50 0 in-vitro ADAARM CC(C)(C)c1cnc(C(=O)[O-])o1 72219841 166386062 /nfs/dbraw/zinc/38/60/62/166386062.db2.gz VBNWSGXUJZAXOY-UHFFFAOYSA-N -1 0 169.180 1.670 50 0 in-vitro ADAARM CC(C)(C)c1nc(C(=O)[O-])c[nH]1 33504473 166387225 /nfs/dbraw/zinc/38/72/25/166387225.db2.gz MUODHXYBEMXMRB-UHFFFAOYSA-N -1 0 168.196 1.405 50 0 ADAARM CC(C)(C)c1cnc(CCC(=O)[O-])o1 40543077 166387417 /nfs/dbraw/zinc/38/74/17/166387417.db2.gz XNMKWWHNOUBLMF-UHFFFAOYSA-N -1 0 197.234 1.989 50 0 in-vitro ADAARM CC(C)(C)c1cnc(C(=O)[O-])cn1 95698537 166387419 /nfs/dbraw/zinc/38/74/19/166387419.db2.gz YGMCAXRLFSRQLP-UHFFFAOYSA-N -1 0 180.207 1.472 50 0 ADAARM CC(C)(C)c1nocc1C(=O)[O-] 40447942 166388381 /nfs/dbraw/zinc/38/83/81/166388381.db2.gz FQFFUIWYRYRXCN-UHFFFAOYSA-N -1 0 169.180 1.670 50 0 in-vitro ADAARM CC(C)(C)c1ocnc1C(=O)[O-] 16124596 166388542 /nfs/dbraw/zinc/38/85/42/166388542.db2.gz ZCFUUADBHFEUFP-UHFFFAOYSA-N -1 0 169.180 1.670 50 0 ADAARM CC(C)(C)c1noc(CCC(=O)[O-])n1 26516718 166388608 /nfs/dbraw/zinc/38/86/08/166388608.db2.gz VKXWNDWYGSUDQN-UHFFFAOYSA-N -1 0 198.222 1.384 50 0 in-vitro ADAARM CC(C)(C)c1nc(=O)o[n-]1 53751248 166388622 /nfs/dbraw/zinc/38/86/22/166388622.db2.gz KPLBMUMCVZXMAC-UHFFFAOYSA-N -1 0 142.158 1.073 50 0 in-vitro ADAARM CC(C)(C)c1oncc1C(=O)[O-] 8700103 166389135 /nfs/dbraw/zinc/38/91/35/166389135.db2.gz SNIVEZNBBKELAU-UHFFFAOYSA-N -1 0 169.180 1.670 50 0 ADAARM CC(C)(C)c1nnc(C(=O)[O-])s1 83276643 166389140 /nfs/dbraw/zinc/38/91/40/166389140.db2.gz GDMHBMOFJCPIKJ-UHFFFAOYSA-N -1 0 186.236 1.534 50 0 in-vitro ADAARM CC(C)(C)c1ncc(C(=O)[O-])cn1 343682 166389171 /nfs/dbraw/zinc/38/91/71/166389171.db2.gz YWTKTHQJHQUTGW-UHFFFAOYSA-N -1 0 180.207 1.472 50 0 in-vitro ADAARM CC(C)(C)c1noc(C(=O)[O-])n1 82326940 166389201 /nfs/dbraw/zinc/38/92/01/166389201.db2.gz KXCQFZZGMDXNGS-UHFFFAOYSA-N -1 0 170.168 1.065 50 0 ADAARM CC(C)(C)c1ncc(C(=O)[O-])o1 40539294 166390125 /nfs/dbraw/zinc/39/01/25/166390125.db2.gz LENAXFKYNMFUKU-UHFFFAOYSA-N -1 0 169.180 1.670 50 0 ADAARM CC(C)(C)c1ncncc1C(=O)[O-] 82396698 166390666 /nfs/dbraw/zinc/39/06/66/166390666.db2.gz MRVNYZDIGPGEII-UHFFFAOYSA-N -1 0 180.207 1.472 50 0 ADAARM CC(C)(C)n1cccc(C(=O)[O-])c1=O 49811443 166391592 /nfs/dbraw/zinc/39/15/92/166391592.db2.gz ODRSRNLRTYDDRX-UHFFFAOYSA-N -1 0 195.218 1.302 50 0 in-vitro ADAARM CC(C)(CC1CCOCC1)C(=O)[O-] 54631580 166391703 /nfs/dbraw/zinc/39/17/03/166391703.db2.gz YTKCURONSSHPOB-UHFFFAOYSA-N -1 0 186.251 1.914 50 0 in-vitro ADAARM CC(C)(C)n1cc(C(=O)[O-])cn1 19442018 166392084 /nfs/dbraw/zinc/39/20/84/166392084.db2.gz UQRFFZHSJYVBMX-UHFFFAOYSA-N -1 0 168.196 1.336 50 0 in-vitro ADAARM CC(C)(C)n1nccc1C(=O)[O-] 75852174 166392144 /nfs/dbraw/zinc/39/21/44/166392144.db2.gz RTXVZAHZRXZHJJ-UHFFFAOYSA-N -1 0 168.196 1.336 50 0 ADAARM CC(C)(C)n1ccc(C(=O)[O-])n1 72190619 166392188 /nfs/dbraw/zinc/39/21/88/166392188.db2.gz YVWPAKDUPICHEE-UHFFFAOYSA-N -1 0 168.196 1.336 50 0 ADAARM CC(C)(CC1CC1)C(=O)[O-] 34333466 166392388 /nfs/dbraw/zinc/39/23/88/166392388.db2.gz IFGOYRZTQBNBNW-UHFFFAOYSA-N -1 0 142.198 1.897 50 0 ADAARM CC(C)(CC(=O)[O-])n1cccc1 154283 166392732 /nfs/dbraw/zinc/39/27/32/166392732.db2.gz FVUKITSPMXBMLI-UHFFFAOYSA-N -1 0 167.208 1.698 50 0 in-vitro ADAARM CC(C)(C)n1ccc(C(=O)[O-])c1 59270607 166392812 /nfs/dbraw/zinc/39/28/12/166392812.db2.gz KGTRRTBGDRLPPF-UHFFFAOYSA-N -1 0 167.208 1.941 50 0 in-vitro ADAARM CC(C)(CF)C(=O)[O-] 39393318 166394938 /nfs/dbraw/zinc/39/49/38/166394938.db2.gz CKRJGDYKYQUNIM-UHFFFAOYSA-N -1 0 120.123 1.067 50 0 in-vitro ADAARM CC(C)(Cl)C(=O)[O-] 1846022 166398312 /nfs/dbraw/zinc/39/83/12/166398312.db2.gz MYCXCBCDXVFXNE-UHFFFAOYSA-N -1 0 122.551 1.088 50 0 in-vitro ADAARM CC(C)(COCC(F)F)C(=O)[O-] 96034582 166398503 /nfs/dbraw/zinc/39/85/03/166398503.db2.gz VVASOELIBISSTJ-UHFFFAOYSA-N -1 0 182.166 1.379 50 0 in-vitro ADAARM CC(C)(Cc1ccccn1)C(=O)[O-] 59076883 166398690 /nfs/dbraw/zinc/39/86/90/166398690.db2.gz UDDCGOHQYIVHBT-UHFFFAOYSA-N -1 0 179.219 1.735 50 0 ADAARM CC(C)(COC(F)(F)F)C(=O)[O-] 96308561 166399121 /nfs/dbraw/zinc/39/91/21/166399121.db2.gz PLKRISCWIHQPFT-UHFFFAOYSA-N -1 0 186.129 1.634 50 0 ADAARM CC(C)(Cc1cccnc1)C(=O)[O-] 34498581 166399188 /nfs/dbraw/zinc/39/91/88/166399188.db2.gz JHJSJOYOVJHBPV-UHFFFAOYSA-N -1 0 179.219 1.735 50 0 ADAARM CC(C)(Oc1ccccc1)C(=O)[O-] 4203900 166413166 /nfs/dbraw/zinc/41/31/66/166413166.db2.gz ILPUOPPYSQEBNJ-UHFFFAOYSA-N -1 0 180.203 1.929 50 0 in-vitro ADAARM CC(C)=C1[C@@H]2C[C@@H]2[C@@H]2[C@@H](C(=O)[O-])[C@H]12 13147266 166413907 /nfs/dbraw/zinc/41/39/07/166413907.db2.gz IDPHIODYRLZABH-HIRBKJRKSA-N -1 0 178.231 1.919 50 0 ADAARM CC(C)C(C)(C)C(=O)[O-] 2578960 166427574 /nfs/dbraw/zinc/42/75/74/166427574.db2.gz MLFLWIBXZIPYEI-UHFFFAOYSA-N -1 0 130.187 1.753 50 0 in-vitro ADAARM CC(C)C(=O)c1nc(C(=O)[O-])cs1 75854606 166428457 /nfs/dbraw/zinc/42/84/57/166428457.db2.gz HHKKRVCZOSCGKV-UHFFFAOYSA-N -1 0 199.231 1.680 50 0 ADAARM CC(C)C1(C(=O)[O-])CC1 34129805 166431127 /nfs/dbraw/zinc/43/11/27/166431127.db2.gz TUJGKVZBNOHEQB-UHFFFAOYSA-N -1 0 128.171 1.507 50 0 in-vitro ADAARM CC(C)CCC(=O)[O-] 391113 166436316 /nfs/dbraw/zinc/43/63/16/166436316.db2.gz FGKJLKRYENPLQH-UHFFFAOYSA-N -1 0 116.160 1.507 50 0 endogenous,in-man ADAARM CC(C)CC[C@@](C)(O)C(=O)[O-] 17549529 166449738 /nfs/dbraw/zinc/44/97/38/166449738.db2.gz ZDKCUUZYGNPPNX-MRVPVSSYSA-N -1 0 160.213 1.258 50 0 ADAARM CC(C)CCSCC(=O)[O-] 20285070 166450629 /nfs/dbraw/zinc/45/06/29/166450629.db2.gz NPSXKQOUJQGWPS-UHFFFAOYSA-N -1 0 162.254 1.850 50 0 in-vitro ADAARM CC(C)COc1cnccc1C(=O)[O-] 88077409 166478339 /nfs/dbraw/zinc/47/83/39/166478339.db2.gz FLRAVKWECCUOTK-UHFFFAOYSA-N -1 0 195.218 1.815 50 0 ADAARM CC(C)CO[C@H](C(=O)[O-])C(C)C 19481614 166478824 /nfs/dbraw/zinc/47/88/24/166478824.db2.gz GNKRKNMTYHASQI-QMMMGPOBSA-N -1 0 174.240 1.768 50 0 ADAARM CC(C)C[C@@H](O)[C@@H](C(=O)[O-])C(C)C 22204017 166486604 /nfs/dbraw/zinc/48/66/04/166486604.db2.gz OQOYIYMXOSYXMN-BDAKNGLRSA-N -1 0 188.267 1.750 50 0 ADAARM CC(C)C[C@@H](F)C(=O)[O-] 2035652 166487002 /nfs/dbraw/zinc/48/70/02/166487002.db2.gz XJSHQHONRQJNKY-RXMQYKEDSA-N -1 0 134.150 1.455 50 0 ADAARM CC(C)C[C@H](CCO)C(=O)[O-] 86338504 166492939 /nfs/dbraw/zinc/49/29/39/166492939.db2.gz HWIFELGXHYZXLP-ZETCQYMHSA-N -1 0 160.213 1.116 50 0 ADAARM CC(C)C[C@H](C)OCCC(=O)[O-] 19519672 166493839 /nfs/dbraw/zinc/49/38/39/166493839.db2.gz XKZLUSUYTUQNNP-QMMMGPOBSA-N -1 0 174.240 1.912 50 0 in-vitro ADAARM CC(C)C[C@](N)(C(=O)[O-])C(F)(F)F 2379408 166498317 /nfs/dbraw/zinc/49/83/17/166498317.db2.gz LYDLDBAPMHIAHL-LURJTMIESA-N -1 0 199.172 1.377 50 0 ADAARM CC(C)C[C@H]1C[C@H](C(=O)[O-])CC(=O)N1 83983830 166499072 /nfs/dbraw/zinc/49/90/72/166499072.db2.gz RDGVQXNPOYVEKP-YUMQZZPRSA-N -1 0 199.250 1.012 50 0 in-vitro ADAARM CC(C)Cc1cc(C(=O)[O-])no1 874630 166501907 /nfs/dbraw/zinc/50/19/07/166501907.db2.gz CHMDISUDXFJSLN-UHFFFAOYSA-N -1 0 169.180 1.571 50 0 in-vitro ADAARM CC(C)Cc1n[nH]cc1C(=O)[O-] 6658148 166501971 /nfs/dbraw/zinc/50/19/71/166501971.db2.gz JILAPOUDFIPUBR-UHFFFAOYSA-N -1 0 168.196 1.306 50 0 ADAARM CC(C)Cc1ocnc1C(=O)[O-] 41168208 166504676 /nfs/dbraw/zinc/50/46/76/166504676.db2.gz UTEAJYFGQOTHNC-UHFFFAOYSA-N -1 0 169.180 1.571 50 0 ADAARM CC(C)Cc1oc(N)nc1C(=O)[O-] 97757485 166504809 /nfs/dbraw/zinc/50/48/09/166504809.db2.gz DXSUVGUQEVUJJJ-UHFFFAOYSA-N -1 0 184.195 1.154 50 0 ADAARM CC(C)Cn1cnc(C(=O)[O-])c1 82529107 166506157 /nfs/dbraw/zinc/50/61/57/166506157.db2.gz SSVOEQPUXZNYMU-UHFFFAOYSA-N -1 0 168.196 1.237 50 0 ADAARM CC(C)Cn1ccnc1C(=O)[O-] 72210056 166506437 /nfs/dbraw/zinc/50/64/37/166506437.db2.gz ILNHISCJYNWYNT-UHFFFAOYSA-N -1 0 168.196 1.237 50 0 ADAARM CC(C)Oc1cc(CCC(=O)[O-])on1 4488342 166560385 /nfs/dbraw/zinc/56/03/85/166560385.db2.gz DNEJAQNUBWVFHS-UHFFFAOYSA-N -1 0 199.206 1.479 50 0 ADAARM CC(C)Oc1ccc(C(=O)[O-])cc1N 30769553 166560776 /nfs/dbraw/zinc/56/07/76/166560776.db2.gz YIAGHMRDAHWMKF-UHFFFAOYSA-N -1 0 195.218 1.754 50 0 biogenic,in-vitro ADAARM CC(C)Oc1c(N)cccc1C(=O)[O-] 158748544 166561740 /nfs/dbraw/zinc/56/17/40/166561740.db2.gz PKNGHEZREGMJKR-UHFFFAOYSA-N -1 0 195.218 1.754 50 0 in-vitro ADAARM CC(C)Oc1ccc(C(=O)[O-])cn1 19389480 166561909 /nfs/dbraw/zinc/56/19/09/166561909.db2.gz OOIMOWCIYNEWCF-UHFFFAOYSA-N -1 0 181.191 1.567 50 0 biogenic,in-vitro ADAARM CC(C)Oc1cnccc1C(=O)[O-] 107341674 166563386 /nfs/dbraw/zinc/56/33/86/166563386.db2.gz CMVBUZNDHQMRGI-UHFFFAOYSA-N -1 0 181.191 1.567 50 0 in-vitro ADAARM CC(C)S[C@H](C)C(=O)[O-] 19441113 166564963 /nfs/dbraw/zinc/56/49/63/166564963.db2.gz YFAOQZIUURICKV-RXMQYKEDSA-N -1 0 148.227 1.601 50 0 in-vitro ADAARM CC(C)[C@@H](C(=O)[O-])c1ccncc1 82505959 166569405 /nfs/dbraw/zinc/56/94/05/166569405.db2.gz ICMULFJHUSTMEA-SECBINFHSA-N -1 0 179.219 1.906 50 0 in-vitro ADAARM CC(C)[C@@H]1C[C@H](CC(=O)[O-])CCO1 69857155 166589334 /nfs/dbraw/zinc/58/93/34/166589334.db2.gz CAQOXHNBVLCOGG-BDAKNGLRSA-N -1 0 186.251 1.912 50 0 in-vitro ADAARM CC(C)[C@H](C(=O)[O-])c1cccnc1 52232807 166597149 /nfs/dbraw/zinc/59/71/49/166597149.db2.gz ZKDCKGIFVNLHSZ-VIFPVBQESA-N -1 0 179.219 1.906 50 0 in-vitro ADAARM CC(C)[C@H](C(=O)[O-])c1ccncc1 82505958 166598133 /nfs/dbraw/zinc/59/81/33/166598133.db2.gz ICMULFJHUSTMEA-VIFPVBQESA-N -1 0 179.219 1.906 50 0 in-vitro ADAARM CC(C)[C@]1(C)C[C@@H]1C(=O)[O-] 52126797 166620987 /nfs/dbraw/zinc/62/09/87/166620987.db2.gz KUYXBNIFEDSVEP-SVRRBLITSA-N -1 0 142.198 1.753 50 0 in-vitro ADAARM CC(C)[C@](O)(C(=O)[O-])c1ccccc1 39203672 166621943 /nfs/dbraw/zinc/62/19/43/166621943.db2.gz KWPNNDWNSLBFPU-LLVKDONJSA-N -1 0 194.230 1.615 50 0 ADAARM CC(C)[C@]1(C)C[C@H]1C(=O)[O-] 52126799 166623894 /nfs/dbraw/zinc/62/38/94/166623894.db2.gz KUYXBNIFEDSVEP-XPUUQOCRSA-N -1 0 142.198 1.753 50 0 in-vitro ADAARM CC(C)c1c(C(=O)[O-])cnn1C 20553982 166624356 /nfs/dbraw/zinc/62/43/56/166624356.db2.gz KTMMGHZULUOVAV-UHFFFAOYSA-N -1 0 168.196 1.242 50 0 in-vitro ADAARM CC(C)c1cc(C(=O)[O-])on1 873828 166626283 /nfs/dbraw/zinc/62/62/83/166626283.db2.gz GYOKWSOCMUDVGN-UHFFFAOYSA-N -1 0 155.153 1.496 50 0 in-vitro ADAARM CC(C)c1cc(C(=O)[O-])no1 4992700 166626811 /nfs/dbraw/zinc/62/68/11/166626811.db2.gz AYWGKTMGWXRLRO-UHFFFAOYSA-N -1 0 155.153 1.496 50 0 in-vitro ADAARM CC(C)c1cc(C(=O)[O-])ccn1 39103997 166626879 /nfs/dbraw/zinc/62/68/79/166626879.db2.gz XEAKNFPXTFNCLF-UHFFFAOYSA-N -1 0 165.192 1.903 50 0 ADAARM CC(C)c1cc(C(=O)[O-])n[nH]1 5686012 166627765 /nfs/dbraw/zinc/62/77/65/166627765.db2.gz CHWXKAHFWLSLOQ-UHFFFAOYSA-N -1 0 154.169 1.231 50 0 in-vivo ADAARM CC(C)c1ccc(C(=O)[O-])[nH]1 45792904 166629129 /nfs/dbraw/zinc/62/91/29/166629129.db2.gz RUVJYWIINMYEAQ-UHFFFAOYSA-N -1 0 153.181 1.836 50 0 ADAARM CC(C)c1ccc(C(=O)[O-])c(=O)[nH]1 13535882 166629173 /nfs/dbraw/zinc/62/91/73/166629173.db2.gz ZQOMVYJXWOMHKP-UHFFFAOYSA-N -1 0 181.191 1.197 50 0 in-vitro ADAARM CC(C)c1ccc(C(=O)[O-])nc1 501168 166630365 /nfs/dbraw/zinc/63/03/65/166630365.db2.gz MUACBAPXCBZBAC-UHFFFAOYSA-N -1 0 165.192 1.903 50 0 in-vitro ADAARM CC(C)c1ccc([C@H](O)C(=O)[O-])cc1 40734037 166631165 /nfs/dbraw/zinc/63/11/65/166631165.db2.gz QGBGSPANMHQOAV-JTQLQIEISA-N -1 0 194.230 1.928 50 0 ADAARM CC(C)c1ccc([C@@H](O)C(=O)[O-])cc1 40734040 166633010 /nfs/dbraw/zinc/63/30/10/166633010.db2.gz QGBGSPANMHQOAV-SNVBAGLBSA-N -1 0 194.230 1.928 50 0 ADAARM CC(C)c1cncc(C(=O)[O-])c1 39104022 166637564 /nfs/dbraw/zinc/63/75/64/166637564.db2.gz GSOWARZMPXGSHF-UHFFFAOYSA-N -1 0 165.192 1.903 50 0 ADAARM CC(C)c1csc(C(=O)[O-])n1 19089000 166637649 /nfs/dbraw/zinc/63/76/49/166637649.db2.gz RDWHKWXYJQUZNS-UHFFFAOYSA-N -1 0 171.221 1.965 50 0 in-vitro ADAARM CC(C)c1ncc(C(=O)[O-])s1 36930125 166641880 /nfs/dbraw/zinc/64/18/80/166641880.db2.gz FVSORVIZXIZSNY-UHFFFAOYSA-N -1 0 171.221 1.965 50 0 in-vitro ADAARM CC(C)c1nnc(C(=O)[O-])s1 83271943 166645033 /nfs/dbraw/zinc/64/50/33/166645033.db2.gz LZMOOXADHDTZGF-UHFFFAOYSA-N -1 0 172.209 1.360 50 0 in-vitro ADAARM CC(C)c1nnc(/C=C/C(=O)[O-])o1 71498994 166645438 /nfs/dbraw/zinc/64/54/38/166645438.db2.gz CQPZNSOWDZTHBE-ONEGZZNKSA-N -1 0 182.179 1.291 50 0 ADAARM CC(C)c1snnc1C(=O)[O-] 72332472 166647190 /nfs/dbraw/zinc/64/71/90/166647190.db2.gz FQXHCVGEIKERNE-UHFFFAOYSA-N -1 0 172.209 1.360 50 0 ADAARM CC(C)c1noc(CCCC(=O)[O-])n1 20441089 166647624 /nfs/dbraw/zinc/64/76/24/166647624.db2.gz NNGFUHPRRCAMOK-UHFFFAOYSA-N -1 0 198.222 1.600 50 0 in-vitro ADAARM CC(C)c1nocc1C(=O)[O-] 82406833 166647712 /nfs/dbraw/zinc/64/77/12/166647712.db2.gz HYQNYEYWCMGWPW-UHFFFAOYSA-N -1 0 155.153 1.496 50 0 in-vitro ADAARM CC(C)c1scnc1C(=O)[O-] 85389446 166647938 /nfs/dbraw/zinc/64/79/38/166647938.db2.gz GWPNKBDXQBLJKJ-UHFFFAOYSA-N -1 0 171.221 1.965 50 0 ADAARM CC(C)n1ccc(CC(=O)[O-])n1 68576250 166651367 /nfs/dbraw/zinc/65/13/67/166651367.db2.gz ZFOZATJOXAYSNN-UHFFFAOYSA-N -1 0 168.196 1.091 50 0 in-vitro ADAARM CC(C)n1nccc1[C@H]1C[C@H]1C(=O)[O-] 242522215 166653041 /nfs/dbraw/zinc/65/30/41/166653041.db2.gz IMNOPXLYIQUOMX-JGVFFNPUSA-N -1 0 194.234 1.652 50 0 ADAARM CC(C)n1nccc1C(=O)[O-] 4546081 166653700 /nfs/dbraw/zinc/65/37/00/166653700.db2.gz ZIHRJZBCLMMKTC-UHFFFAOYSA-N -1 0 154.169 1.162 50 0 in-vitro ADAARM CC(F)(F)c1cccc(C(=O)[O-])n1 147497322 166655201 /nfs/dbraw/zinc/65/52/01/166655201.db2.gz RSIRTUDFDFJYAW-UHFFFAOYSA-N -1 0 187.145 1.892 50 0 in-vitro ADAARM CC(Cl)(Cl)C(=O)[O-] 1686875 166655802 /nfs/dbraw/zinc/65/58/02/166655802.db2.gz NDUPDOJHUQKPAG-UHFFFAOYSA-N -1 0 142.969 1.265 50 0 in-vitro ADAARM CC/C(C)=C\C(=O)[O-] 8602767 166657464 /nfs/dbraw/zinc/65/74/64/166657464.db2.gz RSFQOQOSOMBPEJ-PLNGDYQASA-N -1 0 114.144 1.427 50 0 ADAARM CC/C(C)=C(\C)C(=O)[O-] 1716775 166659127 /nfs/dbraw/zinc/65/91/27/166659127.db2.gz URRYFCLLPGIYQS-AATRIKPKSA-N -1 0 128.171 1.817 50 0 in-vitro ADAARM CC/C(C)=C/C(=O)[O-] 1672909 166659188 /nfs/dbraw/zinc/65/91/88/166659188.db2.gz RSFQOQOSOMBPEJ-SNAWJCMRSA-N -1 0 114.144 1.427 50 0 in-vitro ADAARM CC1(C)C(C)(C)C1(F)C(=O)[O-] 40395310 166664293 /nfs/dbraw/zinc/66/42/93/166664293.db2.gz IYDNHVXGWUUYCV-UHFFFAOYSA-N -1 0 160.188 1.845 50 0 ADAARM CC1(C)C(C(=O)[O-])C1(C)C 409318 166664339 /nfs/dbraw/zinc/66/43/39/166664339.db2.gz SFHVXKNMCGSLAR-UHFFFAOYSA-N -1 0 142.198 1.753 50 0 in-vitro ADAARM CC1(C(=O)[O-])CCSCC1 84325750 166664990 /nfs/dbraw/zinc/66/49/90/166664990.db2.gz RQTKXRQKRYWHBE-UHFFFAOYSA-N -1 0 160.238 1.604 50 0 in-vitro ADAARM CC1(C)CC(=O)C[C@](C)(C(=O)[O-])C1 47476143 166668065 /nfs/dbraw/zinc/66/80/65/166668065.db2.gz SGFBPPHVKLFHLR-JTQLQIEISA-N -1 0 184.235 1.857 50 0 ADAARM CC1(C)CCC[C@H]1C(=O)[O-] 36294411 166675460 /nfs/dbraw/zinc/67/54/60/166675460.db2.gz MQZBBUDJCMHPIP-LURJTMIESA-N -1 0 142.198 1.897 50 0 in-vitro ADAARM CC1(C)CC[C@@H](C(=O)[O-])CO1 306147553 166677808 /nfs/dbraw/zinc/67/78/08/166677808.db2.gz QJOGISLWWSNCOS-ZCFIWIBFSA-N -1 0 158.197 1.276 50 0 ADAARM CC1(C)C[C@@H](C(=O)[O-])C(C)(C)N1O 100027816 166685125 /nfs/dbraw/zinc/68/51/25/166685125.db2.gz GEPIUTWNBHBHIO-LURJTMIESA-N -1 0 186.231 1.296 50 0 ADAARM CC1(C)C[C@@H](CC(=O)[O-])CCO1 62718448 166685226 /nfs/dbraw/zinc/68/52/26/166685226.db2.gz HVXMUCXKBKGMSF-SSDOTTSWSA-N -1 0 172.224 1.666 50 0 in-vitro ADAARM CC1(C)C[C@H](CC(=O)[O-])CCO1 62718446 166689986 /nfs/dbraw/zinc/68/99/86/166689986.db2.gz HVXMUCXKBKGMSF-ZETCQYMHSA-N -1 0 172.224 1.666 50 0 in-vitro ADAARM CC1(C)C[C@]2(CCO1)C[C@@H]2C(=O)[O-] 70371743 166690719 /nfs/dbraw/zinc/69/07/19/166690719.db2.gz UBXDJATULWHIRT-XCBNKYQSSA-N -1 0 184.235 1.666 50 0 ADAARM CC1(C)[C@@H]2CC[C@@]1(C(=O)[O-])C(=O)C2 174628 166699800 /nfs/dbraw/zinc/69/98/00/166699800.db2.gz WDODWBQJVMBHCO-LDWIPMOCSA-N -1 0 182.219 1.466 50 0 in-vitro ADAARM CC1(C)[C@H]2CC[C@]1(C(=O)[O-])C(=O)C2 174627 166702078 /nfs/dbraw/zinc/70/20/78/166702078.db2.gz WDODWBQJVMBHCO-QUBYGPBYSA-N -1 0 182.219 1.466 50 0 ADAARM CC1(C)[C@H]2CC[C@]1(C)C(=O)[C@@H]2C(=O)[O-] 2597061 166702200 /nfs/dbraw/zinc/70/22/00/166702200.db2.gz XNMVAVGXJZFTEH-MVKOHCKWSA-N -1 0 196.246 1.712 50 0 in-vitro ADAARM CC1(C)c2ccccc2N[C@H]1C(=O)[O-] 3847660 166703296 /nfs/dbraw/zinc/70/32/96/166703296.db2.gz YMUDQRAMMLNXAE-VIFPVBQESA-N -1 0 191.230 1.843 50 0 ADAARM CC1(C)[C@]2(C)CC[C@@]1(C(=O)[O-])C[C@@H]2O 3865366 166704002 /nfs/dbraw/zinc/70/40/02/166704002.db2.gz XGYBHRIFVITMPY-XROYCOCOSA-N -1 0 198.262 1.648 50 0 biogenic,in-vitro ADAARM CC1(CCC(=O)[O-])CC1 12384403 166704006 /nfs/dbraw/zinc/70/40/06/166704006.db2.gz YCVOGPHTDVZENI-UHFFFAOYSA-N -1 0 128.171 1.651 50 0 in-vitro ADAARM CC1(C)c2ccccc2N[C@@H]1C(=O)[O-] 3847659 166704413 /nfs/dbraw/zinc/70/44/13/166704413.db2.gz YMUDQRAMMLNXAE-SECBINFHSA-N -1 0 191.230 1.843 50 0 ADAARM CC1(F)CC(C(=O)[O-])C1 147180471 166706745 /nfs/dbraw/zinc/70/67/45/166706745.db2.gz ZABOQQDLGWHBIE-UHFFFAOYSA-N -1 0 132.134 1.209 50 0 in-vitro ADAARM CC1=C[C@H](C(=O)[O-])SC1 22015614 166731472 /nfs/dbraw/zinc/73/14/72/166731472.db2.gz KYPGUIGDBIUVIM-RXMQYKEDSA-N -1 0 144.195 1.133 50 0 ADAARM CC1CC(C(=O)[O-])C1 33826611 166741732 /nfs/dbraw/zinc/74/17/32/166741732.db2.gz ZLXHOVJKNATDMT-UHFFFAOYSA-N -1 0 114.144 1.117 50 0 ADAARM CC1CCC(F)(C(=O)[O-])CC1 39066878 166746576 /nfs/dbraw/zinc/74/65/76/166746576.db2.gz XGKBCBQCJLAOEN-UHFFFAOYSA-N -1 0 160.188 1.989 50 0 ADAARM CC1CCC(O)(C(=O)[O-])CC1 40733670 166747364 /nfs/dbraw/zinc/74/73/64/166747364.db2.gz GPPBORVXLHFQLL-UHFFFAOYSA-N -1 0 158.197 1.012 50 0 in-vitro ADAARM CC1CCN(C(=O)CCC(=O)[O-])CC1 493238 166748495 /nfs/dbraw/zinc/74/84/95/166748495.db2.gz ZNOAIZCDMVVDLE-UHFFFAOYSA-N -1 0 199.250 1.110 50 0 ADAARM CCC(=O)CCCCC(=O)[O-] 2378792 166755889 /nfs/dbraw/zinc/75/58/89/166755889.db2.gz PUOYTVHCFIDKJM-UHFFFAOYSA-N -1 0 158.197 1.611 50 0 ADAARM CCC(=O)CCCC(=O)[O-] 2378789 166757238 /nfs/dbraw/zinc/75/72/38/166757238.db2.gz PHADZMIQVBXNAW-UHFFFAOYSA-N -1 0 144.170 1.220 50 0 ADAARM CCC(=O)Nc1ccccc1C(=O)[O-] 244490 166769782 /nfs/dbraw/zinc/76/97/82/166769782.db2.gz CZERPPGRNIIZJK-UHFFFAOYSA-N -1 0 193.202 1.733 50 0 biogenic,in-vitro ADAARM CCC(=O)Nc1ccc(C(=O)[O-])cc1 5428045 166771350 /nfs/dbraw/zinc/77/13/50/166771350.db2.gz TVJHNMWPMJPEFT-UHFFFAOYSA-N -1 0 193.202 1.733 50 0 in-vitro ADAARM CCC(=O)Oc1ccc(C(=O)[O-])cc1 1727316 166773885 /nfs/dbraw/zinc/77/38/85/166773885.db2.gz MNPYETDBTVUTDQ-UHFFFAOYSA-N -1 0 194.186 1.700 50 0 ADAARM CCC(=O)[C@H]1CCCC[C@@H]1C(=O)[O-] 148449051 166777349 /nfs/dbraw/zinc/77/73/49/166777349.db2.gz SYPZNRMJHWDYQA-YUMQZZPRSA-N -1 0 184.235 1.857 50 0 ADAARM CCC(C)(C)CC(=O)[O-] 2578838 166782185 /nfs/dbraw/zinc/78/21/85/166782185.db2.gz UPURPFNAFBQPON-UHFFFAOYSA-N -1 0 130.187 1.897 50 0 ADAARM CCC(C)(CC)C(=O)[O-] 2016475 166785574 /nfs/dbraw/zinc/78/55/74/166785574.db2.gz LHJPKLWGGMAUAN-UHFFFAOYSA-N -1 0 130.187 1.897 50 0 ADAARM CCC(CC)(CC(=O)OC)C(=O)[O-] 96034542 166787215 /nfs/dbraw/zinc/78/72/15/166787215.db2.gz OMSRLYFMMRURIV-UHFFFAOYSA-N -1 0 188.223 1.441 50 0 in-vitro ADAARM CCC(CC)N1C[C@H](C(=O)[O-])CC1=O 7260763 166795353 /nfs/dbraw/zinc/79/53/53/166795353.db2.gz SAABAXKBEHPTMY-SSDOTTSWSA-N -1 0 199.250 1.108 50 0 in-vitro ADAARM CCC(CC)n1nccc1C(=O)[O-] 82163933 166800281 /nfs/dbraw/zinc/80/02/81/166800281.db2.gz PJIPZWSWMBLFTE-UHFFFAOYSA-N -1 0 182.223 1.942 50 0 ADAARM CCC1(CC)C[C@H]1C(=O)[O-] 1598157 166804365 /nfs/dbraw/zinc/80/43/65/166804365.db2.gz VVIHKNHVJCKLQQ-LURJTMIESA-N -1 0 142.198 1.897 50 0 in-vitro ADAARM CCC1CC(C(=O)[O-])C1 1845035 166813939 /nfs/dbraw/zinc/81/39/39/166813939.db2.gz KHJZSHCMTBYQFG-UHFFFAOYSA-N -1 0 128.171 1.507 50 0 in-vitro ADAARM CCCC(=O)N1CCCC[C@H]1C(=O)[O-] 11638332 166819852 /nfs/dbraw/zinc/81/98/52/166819852.db2.gz YAROARGCVPNPHK-QMMMGPOBSA-N -1 0 199.250 1.252 50 0 in-vitro ADAARM CCCC(=O)N1CCC[C@H](C(=O)[O-])C1 11891194 166820957 /nfs/dbraw/zinc/82/09/57/166820957.db2.gz PCAOWXFECSLJQA-QMMMGPOBSA-N -1 0 199.250 1.110 50 0 in-vitro ADAARM CCCC(C)(C)C(=O)[O-] 388632 166834089 /nfs/dbraw/zinc/83/40/89/166834089.db2.gz ZRYCZAWRXHAAPZ-UHFFFAOYSA-N -1 0 130.187 1.897 50 0 in-vitro ADAARM CCCC(O)(CCC)C(=O)[O-] 1758052 166837979 /nfs/dbraw/zinc/83/79/79/166837979.db2.gz QFLVRKWAUNYOIV-UHFFFAOYSA-N -1 0 160.213 1.402 50 0 ADAARM CCCC1(C(=O)[O-])CC1 34129804 166838146 /nfs/dbraw/zinc/83/81/46/166838146.db2.gz XNYKYSLUVNHCPY-UHFFFAOYSA-N -1 0 128.171 1.651 50 0 in-vitro ADAARM CCCCC(=O)[O-] 31500905 166844975 /nfs/dbraw/zinc/84/49/75/166844975.db2.gz NQPDZGIKBAWPEJ-UHFFFAOYSA-N -1 0 102.133 1.261 50 0 endogenous,in-man ADAARM CCCCCC(=O)N[C@@H](C)C(=O)[O-] 2496265 166848246 /nfs/dbraw/zinc/84/82/46/166848246.db2.gz RXDGYXFSRKKYRC-ZETCQYMHSA-N -1 0 187.239 1.156 50 0 ADAARM CCCCCC[C@@H](O)C(=O)[O-] 2146644 166855274 /nfs/dbraw/zinc/85/52/74/166855274.db2.gz JKRDADVRIYVCCY-SSDOTTSWSA-N -1 0 160.213 1.402 50 0 endogenous,in-man ADAARM CCCCCCOCC(=O)[O-] 1566422 166855660 /nfs/dbraw/zinc/85/56/60/166855660.db2.gz HJOGHUABHYACMH-UHFFFAOYSA-N -1 0 160.213 1.668 50 0 ADAARM CCCCCCOS(=O)(=O)[O-] 1841381 166856096 /nfs/dbraw/zinc/85/60/96/166856096.db2.gz IDUWTCGPAPTSFB-UHFFFAOYSA-N -1 0 182.241 1.386 50 0 ADAARM CCCCCC[C@H](O)C(=O)[O-] 1731997 166856338 /nfs/dbraw/zinc/85/63/38/166856338.db2.gz JKRDADVRIYVCCY-ZETCQYMHSA-N -1 0 160.213 1.402 50 0 endogenous,in-man ADAARM CCCCCOC(=O)/C=C/C(=O)[O-] 34662381 166868810 /nfs/dbraw/zinc/86/88/10/166868810.db2.gz BOFGUJVLYGISIU-AATRIKPKSA-N -1 0 186.207 1.361 50 0 ADAARM CCCCC[C@@H](O)CC(=O)[O-] 2019243 166872680 /nfs/dbraw/zinc/87/26/80/166872680.db2.gz NDPLAKGOSZHTPH-SSDOTTSWSA-N -1 0 160.213 1.402 50 0 endogenous,in-man ADAARM CCCCC[C@@H](O)C(=O)[O-] 3846439 166873534 /nfs/dbraw/zinc/87/35/34/166873534.db2.gz RGMMREBHCYXQMA-ZCFIWIBFSA-N -1 0 146.186 1.012 50 0 in-vitro ADAARM CCCCCc1cc(C(=O)[O-])n[nH]1 28824279 166878378 /nfs/dbraw/zinc/87/83/78/166878378.db2.gz ZHDMNUKZNCXRJD-UHFFFAOYSA-N -1 0 182.223 1.841 50 0 ADAARM CCCCN(CCCC(=O)[O-])N=O 5513605 166886382 /nfs/dbraw/zinc/88/63/82/166886382.db2.gz OAAQPYUFAOHUMT-UHFFFAOYSA-N -1 0 188.227 1.635 50 0 in-vitro ADAARM CCCCO[C@H](C)C(=O)[O-] 34120407 166907969 /nfs/dbraw/zinc/90/79/69/166907969.db2.gz LXSVWFRZICUOLU-ZCFIWIBFSA-N -1 0 146.186 1.276 50 0 in-vitro ADAARM CCCCO[C@@H](C)C(=O)[O-] 34120406 166908051 /nfs/dbraw/zinc/90/80/51/166908051.db2.gz LXSVWFRZICUOLU-LURJTMIESA-N -1 0 146.186 1.276 50 0 in-vitro ADAARM CCCCOc1ncccc1C(=O)[O-] 37093329 166909091 /nfs/dbraw/zinc/90/90/91/166909091.db2.gz FKIQXAJOJKMRJI-UHFFFAOYSA-N -1 0 195.218 1.959 50 0 ADAARM CCCCOc1ccc(C(=O)[O-])cn1 37093332 166910232 /nfs/dbraw/zinc/91/02/32/166910232.db2.gz KYZLWBKEIIMVQV-UHFFFAOYSA-N -1 0 195.218 1.959 50 0 ADAARM CCCCSc1nnc(C)c(=O)[n-]1 8579768 166911813 /nfs/dbraw/zinc/91/18/13/166911813.db2.gz ZCBLODFWCPRMIZ-UHFFFAOYSA-N -1 0 199.279 1.778 50 0 ADAARM CCCC[C@@H](CC(C)=O)C(=O)[O-] 38890128 166915579 /nfs/dbraw/zinc/91/55/79/166915579.db2.gz UAXYZEFHBYNQTB-QMMMGPOBSA-N -1 0 172.224 1.857 50 0 ADAARM CCCC[C@](C)(O)C(=O)[O-] 34278550 166928476 /nfs/dbraw/zinc/92/84/76/166928476.db2.gz HNQAXDPWMQIKEE-ZETCQYMHSA-N -1 0 146.186 1.012 50 0 ADAARM CCCC[C@H]1C[C@@H]1C(=O)[O-] 19093878 166930028 /nfs/dbraw/zinc/93/00/28/166930028.db2.gz LITGHZCLHRJIAM-BQBZGAKWSA-N -1 0 142.198 1.897 50 0 in-vitro ADAARM CCCCS(=O)[O-] 38859358 166930595 /nfs/dbraw/zinc/93/05/95/166930595.db2.gz DCBILZQETXFXAY-UHFFFAOYSA-N -1 0 122.189 1.008 50 0 ADAARM CCCCn1cc(C(=O)[O-])c(C)n1 40930467 166934734 /nfs/dbraw/zinc/93/47/34/166934734.db2.gz NWLGJRFMXACACK-UHFFFAOYSA-N -1 0 182.223 1.690 50 0 in-vitro ADAARM CCCNC(=O)C[C@@H](C)CC(=O)[O-] 4599735 166977128 /nfs/dbraw/zinc/97/71/28/166977128.db2.gz MZVCDRUCOLIFAE-SSDOTTSWSA-N -1 0 187.239 1.014 50 0 ADAARM CCCNC(=O)C[C@H](C)CC(=O)[O-] 4599736 166977263 /nfs/dbraw/zinc/97/72/63/166977263.db2.gz MZVCDRUCOLIFAE-ZETCQYMHSA-N -1 0 187.239 1.014 50 0 ADAARM CCCNc1ncccc1C(=O)[O-] 19844547 167009656 /nfs/dbraw/zinc/00/96/56/167009656.db2.gz GYONGVMXQDSGRB-UHFFFAOYSA-N -1 0 180.207 1.602 50 0 ADAARM CCCOC(=S)[S-] 13763871 167012383 /nfs/dbraw/zinc/01/23/83/167012383.db2.gz SSFPHCKFUBEAKZ-UHFFFAOYSA-N -1 0 136.241 1.628 50 0 in-vitro ADAARM CCCOCC1(C(=O)[O-])CC1 85390276 167015229 /nfs/dbraw/zinc/01/52/29/167015229.db2.gz RFXPLWZLDBFKGQ-UHFFFAOYSA-N -1 0 158.197 1.278 50 0 ADAARM CCCOc1ccc(O)c(C(=O)[O-])c1 5591295 167018086 /nfs/dbraw/zinc/01/80/86/167018086.db2.gz VHCJSVNQEBEVMO-UHFFFAOYSA-N -1 0 196.202 1.879 50 0 ADAARM CCCOc1ccc(C(=O)[O-])cc1N 5139191 167018422 /nfs/dbraw/zinc/01/84/22/167018422.db2.gz UZOZIVWRRZWJMT-UHFFFAOYSA-N -1 0 195.218 1.756 50 0 in-vitro ADAARM CCCOc1ccc(C(=O)[O-])cn1 37024836 167018866 /nfs/dbraw/zinc/01/88/66/167018866.db2.gz BIQVIBCSZXFYEJ-UHFFFAOYSA-N -1 0 181.191 1.569 50 0 ADAARM CCCOc1nc(C)ccc1C(=O)[O-] 54553401 167021098 /nfs/dbraw/zinc/02/10/98/167021098.db2.gz HKWLUVRHTQVUFV-UHFFFAOYSA-N -1 0 195.218 1.877 50 0 in-vitro ADAARM CCCOc1cccnc1C(=O)[O-] 2556895 167022353 /nfs/dbraw/zinc/02/23/53/167022353.db2.gz XJFABQUUYAJFFJ-UHFFFAOYSA-N -1 0 181.191 1.569 50 0 in-vitro ADAARM CCCSCC(=O)[O-] 2017826 167023332 /nfs/dbraw/zinc/02/33/32/167023332.db2.gz ZLAIUYZHCQJJCE-UHFFFAOYSA-N -1 0 134.200 1.214 50 0 in-vitro ADAARM CCCSCCCC(=O)[O-] 1729242 167024577 /nfs/dbraw/zinc/02/45/77/167024577.db2.gz BFDYUYMNXYTUCS-UHFFFAOYSA-N -1 0 162.254 1.994 50 0 ADAARM CCC[C@@H](C(=O)[O-])n1cccc1 29866057 167026152 /nfs/dbraw/zinc/02/61/52/167026152.db2.gz BZLPDTIGSUYXES-QMMMGPOBSA-N -1 0 167.208 1.914 50 0 in-vitro ADAARM CCC[C@@H](C(=O)[O-])n1nc(C)cc1C 4817436 167027008 /nfs/dbraw/zinc/02/70/08/167027008.db2.gz XCONUUUICDYQDP-VIFPVBQESA-N -1 0 196.250 1.926 50 0 ADAARM CCC[C@@H](C(=O)[O-])[C@H](O)CC 2570846 167027333 /nfs/dbraw/zinc/02/73/33/167027333.db2.gz LLPFTSMZBSRZDV-RNFRBKRXSA-N -1 0 160.213 1.258 50 0 endogenous,world ADAARM CCC[C@@H](C(=O)[O-])[C@@H](O)CC 5842751 167027740 /nfs/dbraw/zinc/02/77/40/167027740.db2.gz LLPFTSMZBSRZDV-RQJHMYQMSA-N -1 0 160.213 1.258 50 0 endogenous,world ADAARM CCC[C@@H](C)CC(=O)[O-] 1591809 167030778 /nfs/dbraw/zinc/03/07/78/167030778.db2.gz NZQMQVJXSRMTCJ-ZCFIWIBFSA-N -1 0 130.187 1.897 50 0 in-vitro ADAARM CCC[C@@H](C)N1C[C@@H](C(=O)[O-])CC1=O 7262897 167032200 /nfs/dbraw/zinc/03/22/00/167032200.db2.gz OEQPHPCHESPSFE-SFYZADRCSA-N -1 0 199.250 1.108 50 0 in-vitro ADAARM CCC[C@@H](C)N1C[C@H](C(=O)[O-])CC1=O 7262896 167032263 /nfs/dbraw/zinc/03/22/63/167032263.db2.gz OEQPHPCHESPSFE-HTQZYQBOSA-N -1 0 199.250 1.108 50 0 in-vitro ADAARM CCC[C@@H](CC)C(=O)[O-] 5648717 167037754 /nfs/dbraw/zinc/03/77/54/167037754.db2.gz BAZMYXGARXYAEQ-ZCFIWIBFSA-N -1 0 130.187 1.897 50 0 in-vitro ADAARM CCC[C@@H](CC(C)=O)C(=O)[O-] 507461 167038105 /nfs/dbraw/zinc/03/81/05/167038105.db2.gz HJRMYVTYHORJKC-ZETCQYMHSA-N -1 0 158.197 1.466 50 0 world ADAARM CCC[C@@H](CCCO)C(=O)[O-] 5838789 167040553 /nfs/dbraw/zinc/04/05/53/167040553.db2.gz ZIWBCJXKYKOLJK-ZETCQYMHSA-N -1 0 160.213 1.260 50 0 endogenous,world ADAARM CCC[C@@H](CCC(=O)[O-])C(C)=O 2470134 167041593 /nfs/dbraw/zinc/04/15/93/167041593.db2.gz SMBCWMTWMXZVCO-QMMMGPOBSA-N -1 0 172.224 1.857 50 0 biogenic ADAARM CCC[C@@H](CCC(C)=O)C(=O)[O-] 2077836 167041628 /nfs/dbraw/zinc/04/16/28/167041628.db2.gz WHJQRBCIFNCODR-QMMMGPOBSA-N -1 0 172.224 1.857 50 0 ADAARM CCC[C@@H](F)C(=O)[O-] 1561753 167045457 /nfs/dbraw/zinc/04/54/57/167045457.db2.gz AAYYJYDNERMSOZ-SCSAIBSYSA-N -1 0 120.123 1.209 50 0 ADAARM CCC[C@@H](OCC)C(=O)[O-] 5840868 167051236 /nfs/dbraw/zinc/05/12/36/167051236.db2.gz QPVYHONHMKBUJQ-ZCFIWIBFSA-N -1 0 146.186 1.276 50 0 in-vitro ADAARM CCC[C@@H]1C[C@@H]1C(=O)[O-] 34925419 167056096 /nfs/dbraw/zinc/05/60/96/167056096.db2.gz VGXKFXUFNJJDGP-RITPCOANSA-N -1 0 128.171 1.507 50 0 ADAARM CCC[C@@H]1C[C@@H](C(=O)[O-])CCO1 518733 167056152 /nfs/dbraw/zinc/05/61/52/167056152.db2.gz SJSIHSLNLYLNAU-JGVFFNPUSA-N -1 0 172.224 1.666 50 0 biogenic,in-vitro ADAARM CCC[C@@H]1C[C@H]1C(=O)[O-] 52126848 167056209 /nfs/dbraw/zinc/05/62/09/167056209.db2.gz VGXKFXUFNJJDGP-PHDIDXHHSA-N -1 0 128.171 1.507 50 0 ADAARM CCC[C@@H]1C[C@H](C(=O)[O-])CCO1 518735 167057083 /nfs/dbraw/zinc/05/70/83/167057083.db2.gz SJSIHSLNLYLNAU-HTQZYQBOSA-N -1 0 172.224 1.666 50 0 biogenic,in-vitro ADAARM CCC[C@@](C)(O)CC(=O)[O-] 14490325 167058832 /nfs/dbraw/zinc/05/88/32/167058832.db2.gz RGRNSTGIHROKJB-SSDOTTSWSA-N -1 0 146.186 1.012 50 0 ADAARM CCC[C@@](N)(C(=O)[O-])C(F)(F)F 16159416 167059126 /nfs/dbraw/zinc/05/91/26/167059126.db2.gz ZXSSTMOVBIXHDN-RXMQYKEDSA-N -1 0 185.145 1.131 50 0 ADAARM CCC[C@H](C(=O)[O-])n1cccc1 29866059 167061303 /nfs/dbraw/zinc/06/13/03/167061303.db2.gz BZLPDTIGSUYXES-MRVPVSSYSA-N -1 0 167.208 1.914 50 0 in-vitro ADAARM CCC[C@H](C(=O)[O-])n1nc(C)cc1C 4817437 167061460 /nfs/dbraw/zinc/06/14/60/167061460.db2.gz XCONUUUICDYQDP-SECBINFHSA-N -1 0 196.250 1.926 50 0 ADAARM CCC[C@H](C(=O)[O-])[C@@H](O)CC 5839426 167062830 /nfs/dbraw/zinc/06/28/30/167062830.db2.gz LLPFTSMZBSRZDV-BQBZGAKWSA-N -1 0 160.213 1.258 50 0 endogenous,world ADAARM CCC[C@H](C(=O)[O-])[C@H](O)CC 5839270 167063092 /nfs/dbraw/zinc/06/30/92/167063092.db2.gz LLPFTSMZBSRZDV-NKWVEPMBSA-N -1 0 160.213 1.258 50 0 endogenous,world ADAARM CCC[C@H](C)CC(=O)[O-] 2037119 167065144 /nfs/dbraw/zinc/06/51/44/167065144.db2.gz NZQMQVJXSRMTCJ-LURJTMIESA-N -1 0 130.187 1.897 50 0 in-vitro ADAARM CCC[C@H](C)N1C[C@@H](C(=O)[O-])CC1=O 7262956 167067282 /nfs/dbraw/zinc/06/72/82/167067282.db2.gz OEQPHPCHESPSFE-YUMQZZPRSA-N -1 0 199.250 1.108 50 0 in-vitro ADAARM CCC[C@H](C)N1C[C@H](C(=O)[O-])CC1=O 7262955 167068684 /nfs/dbraw/zinc/06/86/84/167068684.db2.gz OEQPHPCHESPSFE-JGVFFNPUSA-N -1 0 199.250 1.108 50 0 in-vitro ADAARM CCC[C@H](CCC(=O)[O-])C(C)=O 2470136 167075181 /nfs/dbraw/zinc/07/51/81/167075181.db2.gz SMBCWMTWMXZVCO-MRVPVSSYSA-N -1 0 172.224 1.857 50 0 biogenic ADAARM CCC[C@H](CC)C(=O)[O-] 5649318 167075474 /nfs/dbraw/zinc/07/54/74/167075474.db2.gz BAZMYXGARXYAEQ-LURJTMIESA-N -1 0 130.187 1.897 50 0 in-vitro ADAARM CCC[C@H](CCC(C)=O)C(=O)[O-] 2077837 167075497 /nfs/dbraw/zinc/07/54/97/167075497.db2.gz WHJQRBCIFNCODR-MRVPVSSYSA-N -1 0 172.224 1.857 50 0 ADAARM CCC[C@H](CCCO)C(=O)[O-] 2578897 167075578 /nfs/dbraw/zinc/07/55/78/167075578.db2.gz ZIWBCJXKYKOLJK-SSDOTTSWSA-N -1 0 160.213 1.260 50 0 endogenous,world ADAARM CCC[C@H](CC(C)=O)C(=O)[O-] 507462 167075981 /nfs/dbraw/zinc/07/59/81/167075981.db2.gz HJRMYVTYHORJKC-SSDOTTSWSA-N -1 0 158.197 1.466 50 0 world ADAARM CCC[C@H](F)C(=O)[O-] 5837497 167078861 /nfs/dbraw/zinc/07/88/61/167078861.db2.gz AAYYJYDNERMSOZ-BYPYZUCNSA-N -1 0 120.123 1.209 50 0 ADAARM CCC[C@H](OCC)C(=O)[O-] 5837500 167088860 /nfs/dbraw/zinc/08/88/60/167088860.db2.gz QPVYHONHMKBUJQ-LURJTMIESA-N -1 0 146.186 1.276 50 0 in-vitro ADAARM CCC[C@H]1C[C@@H]1C(=O)[O-] 52126847 167089828 /nfs/dbraw/zinc/08/98/28/167089828.db2.gz VGXKFXUFNJJDGP-WDSKDSINSA-N -1 0 128.171 1.507 50 0 ADAARM CCC[C@H]1C[C@H](C(=O)[O-])CCO1 4026230 167091697 /nfs/dbraw/zinc/09/16/97/167091697.db2.gz SJSIHSLNLYLNAU-SFYZADRCSA-N -1 0 172.224 1.666 50 0 biogenic,in-vitro ADAARM CCC[C@H]1C[C@H]1C(=O)[O-] 19088354 167091716 /nfs/dbraw/zinc/09/17/16/167091716.db2.gz VGXKFXUFNJJDGP-NTSWFWBYSA-N -1 0 128.171 1.507 50 0 ADAARM CCC[C@H]1C[C@@H](C(=O)[O-])CCO1 518732 167091837 /nfs/dbraw/zinc/09/18/37/167091837.db2.gz SJSIHSLNLYLNAU-YUMQZZPRSA-N -1 0 172.224 1.666 50 0 biogenic,in-vitro ADAARM CCC[C@](N)(C(=O)[O-])C(F)(F)F 2379385 167093317 /nfs/dbraw/zinc/09/33/17/167093317.db2.gz ZXSSTMOVBIXHDN-YFKPBYRVSA-N -1 0 185.145 1.131 50 0 ADAARM CCC[C@](C)(O)CC(=O)[O-] 14490326 167093751 /nfs/dbraw/zinc/09/37/51/167093751.db2.gz RGRNSTGIHROKJB-ZETCQYMHSA-N -1 0 146.186 1.012 50 0 ADAARM CCCc1c(C(=O)[O-])cnn1C 21511649 167095831 /nfs/dbraw/zinc/09/58/31/167095831.db2.gz SEGBPLNWVCOUIV-UHFFFAOYSA-N -1 0 168.196 1.071 50 0 ADAARM CCCc1[nH]ccc1C(=O)[O-] 77260693 167095932 /nfs/dbraw/zinc/09/59/32/167095932.db2.gz QOKLJOSQNBNSPS-UHFFFAOYSA-N -1 0 153.181 1.665 50 0 ADAARM CCCc1cc(C(=O)[O-])ccn1 34071398 167098410 /nfs/dbraw/zinc/09/84/10/167098410.db2.gz RNLPLVSFHJFQAS-UHFFFAOYSA-N -1 0 165.192 1.732 50 0 in-vitro ADAARM CCCc1cc(C(=O)[O-])cc(=O)[nH]1 39250378 167098983 /nfs/dbraw/zinc/09/89/83/167098983.db2.gz PYSVTSVFECQJQL-UHFFFAOYSA-N -1 0 181.191 1.026 50 0 ADAARM CCCc1cc(C(=O)[O-])nn1CC 71499056 167099043 /nfs/dbraw/zinc/09/90/43/167099043.db2.gz RWGRQVIGQGMHBD-UHFFFAOYSA-N -1 0 182.223 1.554 50 0 ADAARM CCCc1cc(=O)n2[n-]c(C)cc2n1 100642528 167099319 /nfs/dbraw/zinc/09/93/19/167099319.db2.gz NVFIPUMGWUAIPS-UHFFFAOYSA-N -1 0 191.234 1.696 50 0 ADAARM CCCc1cc(C(=O)[O-])n[nH]1 39600 167100143 /nfs/dbraw/zinc/10/01/43/167100143.db2.gz QYPSYPPSHXDFLV-UHFFFAOYSA-N -1 0 154.169 1.060 50 0 in-vivo ADAARM CCCc1cc(C(=O)[O-])nn1C 2527259 167100623 /nfs/dbraw/zinc/10/06/23/167100623.db2.gz ORGXAHHHNKMEBW-UHFFFAOYSA-N -1 0 168.196 1.071 50 0 in-vitro ADAARM CCCc1cc(C(=O)[O-])n(C)n1 39727 167100921 /nfs/dbraw/zinc/10/09/21/167100921.db2.gz KOABFSONXOOIIH-UHFFFAOYSA-N -1 0 168.196 1.071 50 0 in-vitro ADAARM CCCc1cc(C(=O)[O-])no1 873706 167101056 /nfs/dbraw/zinc/10/10/56/167101056.db2.gz ZXWHSBZHRVKCGZ-UHFFFAOYSA-N -1 0 155.153 1.325 50 0 ADAARM CCCc1cc(C(=O)[O-])on1 12396711 167101127 /nfs/dbraw/zinc/10/11/27/167101127.db2.gz JHEZCMNYXDKGTQ-UHFFFAOYSA-N -1 0 155.153 1.325 50 0 in-vitro ADAARM CCCc1cc(=O)n2nc(C)[n-]c2n1 8628383 167101252 /nfs/dbraw/zinc/10/12/52/167101252.db2.gz SYUUEOSAGNFOCW-UHFFFAOYSA-N -1 0 192.222 1.091 50 0 ADAARM CCCc1ccc(C(=O)[O-])o1 873736 167102819 /nfs/dbraw/zinc/10/28/19/167102819.db2.gz RWDHBIJGYMFEJU-UHFFFAOYSA-N -1 0 154.165 1.930 50 0 ADAARM CCCc1ccc(C(=O)[O-])nc1 517503 167102902 /nfs/dbraw/zinc/10/29/02/167102902.db2.gz RAQLHHNBGLJEAK-UHFFFAOYSA-N -1 0 165.192 1.732 50 0 biogenic,in-vitro ADAARM CCCc1ccc(C(=O)[O-])[nH]1 77260690 167103311 /nfs/dbraw/zinc/10/33/11/167103311.db2.gz ANCHSDGIYBQDOA-UHFFFAOYSA-N -1 0 153.181 1.665 50 0 ADAARM CCCc1ccc(N)c(C(=O)[O-])c1 20475935 167104132 /nfs/dbraw/zinc/10/41/32/167104132.db2.gz PCZINJXPGKQTCE-UHFFFAOYSA-N -1 0 179.219 1.920 50 0 in-vitro ADAARM CCCc1n[nH]cc1C(=O)[O-] 6677795 167106745 /nfs/dbraw/zinc/10/67/45/167106745.db2.gz TTYBHHWZZJPNFA-UHFFFAOYSA-N -1 0 154.169 1.060 50 0 ADAARM CCCc1cnc(C(=O)[O-])nc1 34215430 167107824 /nfs/dbraw/zinc/10/78/24/167107824.db2.gz KBTMYWJQBQAOPZ-UHFFFAOYSA-N -1 0 166.180 1.127 50 0 ADAARM CCCc1cccnc1C(=O)[O-] 201350126 167108026 /nfs/dbraw/zinc/10/80/26/167108026.db2.gz RGBUVKDPPSGIGH-UHFFFAOYSA-N -1 0 165.192 1.732 50 0 ADAARM CCCc1nc(C(=O)[O-])co1 40449178 167108622 /nfs/dbraw/zinc/10/86/22/167108622.db2.gz FTDYCDRLDRQBBE-UHFFFAOYSA-N -1 0 155.153 1.325 50 0 in-vitro ADAARM CCCc1nc(C(=O)[O-])c[nH]1 38973004 167109071 /nfs/dbraw/zinc/10/90/71/167109071.db2.gz BSHYBKDYLYQPNC-UHFFFAOYSA-N -1 0 154.169 1.060 50 0 ADAARM CCCc1nc(C(=O)[O-])cn1C 95919621 167109113 /nfs/dbraw/zinc/10/91/13/167109113.db2.gz WTNOQEQYCMBHMP-UHFFFAOYSA-N -1 0 168.196 1.071 50 0 ADAARM CCCc1nc(C)c(C(=O)[O-])o1 75557470 167110037 /nfs/dbraw/zinc/11/00/37/167110037.db2.gz YGEZHIXGWRVVLY-UHFFFAOYSA-N -1 0 169.180 1.634 50 0 in-vitro ADAARM CCCc1nc(C(=O)[O-])cs1 19091414 167110046 /nfs/dbraw/zinc/11/00/46/167110046.db2.gz MBWVPULRFTYSNB-UHFFFAOYSA-N -1 0 171.221 1.794 50 0 in-vitro ADAARM CCCc1noc(CCC(=O)[O-])n1 12505552 167114218 /nfs/dbraw/zinc/11/42/18/167114218.db2.gz SICRYCCWGXBHIN-UHFFFAOYSA-N -1 0 184.195 1.039 50 0 ADAARM CCCc1oncc1C(=O)[O-] 34364521 167114270 /nfs/dbraw/zinc/11/42/70/167114270.db2.gz HQXNNBLBFXZUBM-UHFFFAOYSA-N -1 0 155.153 1.325 50 0 in-vitro ADAARM CCCc1nnsc1C(=O)[O-] 11612465 167114532 /nfs/dbraw/zinc/11/45/32/167114532.db2.gz OIEJOFLPFAPTEP-UHFFFAOYSA-N -1 0 172.209 1.189 50 0 in-vitro ADAARM CCCc1occc1C(=O)[O-] 34628051 167115334 /nfs/dbraw/zinc/11/53/34/167115334.db2.gz PPMJYIYLTWFJBM-UHFFFAOYSA-N -1 0 154.165 1.930 50 0 in-vitro ADAARM CCCc1sc(N)nc1C(=O)[O-] 82169375 167115514 /nfs/dbraw/zinc/11/55/14/167115514.db2.gz KTWNXVSKBCNPGP-UHFFFAOYSA-N -1 0 186.236 1.376 50 0 ADAARM CCCc1noc(CCCC(=O)[O-])n1 35255570 167115627 /nfs/dbraw/zinc/11/56/27/167115627.db2.gz IUYDTYGTSNWBNY-UHFFFAOYSA-N -1 0 198.222 1.429 50 0 in-vitro ADAARM CCCc1onc(C)c1C(=O)[O-] 36903557 167115995 /nfs/dbraw/zinc/11/59/95/167115995.db2.gz DJAFNWRSVQALPK-UHFFFAOYSA-N -1 0 169.180 1.634 50 0 in-vitro ADAARM CCCn1cc(C(=O)[O-])c(C)n1 269615 167118589 /nfs/dbraw/zinc/11/85/89/167118589.db2.gz VXCAGHJDPUBMKC-UHFFFAOYSA-N -1 0 168.196 1.300 50 0 in-vitro ADAARM CCCn1cc(Cl)c(C(=O)[O-])n1 2537964 167120003 /nfs/dbraw/zinc/12/00/03/167120003.db2.gz GOCIYBNXHSTMPU-UHFFFAOYSA-N -1 0 188.614 1.645 50 0 ADAARM CCCn1cccc1C(=O)[O-] 19802944 167120695 /nfs/dbraw/zinc/12/06/95/167120695.db2.gz UZNOGUIVJCIQGE-UHFFFAOYSA-N -1 0 153.181 1.596 50 0 in-vitro ADAARM CCCn1nc(C)c(CC(=O)[O-])c1C 26546249 167121024 /nfs/dbraw/zinc/12/10/24/167121024.db2.gz HEDMPUOAZLDGCC-UHFFFAOYSA-N -1 0 196.250 1.537 50 0 ADAARM CCCn1nc(C)c(C(=O)[O-])c1C 4992699 167121320 /nfs/dbraw/zinc/12/13/20/167121320.db2.gz CNDXZAQYWMOIFV-UHFFFAOYSA-N -1 0 182.223 1.608 50 0 ADAARM CCCn1nc(C)cc1C(=O)[O-] 9303175 167122151 /nfs/dbraw/zinc/12/21/51/167122151.db2.gz VCTGBSMNCRUPCF-UHFFFAOYSA-N -1 0 168.196 1.300 50 0 ADAARM CCCn1nc(C(=O)[O-])cc1C 9341322 167122494 /nfs/dbraw/zinc/12/24/94/167122494.db2.gz HLTNVXVETKMVLM-UHFFFAOYSA-N -1 0 168.196 1.300 50 0 ADAARM CCCn1ncc(C(=O)[O-])c1C1CC1 40926780 167124213 /nfs/dbraw/zinc/12/42/13/167124213.db2.gz WWUNMMVQRSQKDK-UHFFFAOYSA-N -1 0 194.234 1.869 50 0 in-vitro ADAARM CCCn1ncc(C(=O)[O-])c1C 94619 167124925 /nfs/dbraw/zinc/12/49/25/167124925.db2.gz PIOSFPCYOZWBLH-UHFFFAOYSA-N -1 0 168.196 1.300 50 0 in-vitro ADAARM CCCn1ncc(Cl)c1C(=O)[O-] 2537968 167125510 /nfs/dbraw/zinc/12/55/10/167125510.db2.gz JRSFXIYRCLJJSN-UHFFFAOYSA-N -1 0 188.614 1.645 50 0 ADAARM CCN(C)c1ccc(C(=O)[O-])cc1 37079037 167149810 /nfs/dbraw/zinc/14/98/10/167149810.db2.gz BXQXGBKJFNZYCJ-UHFFFAOYSA-N -1 0 179.219 1.841 50 0 in-vitro ADAARM CCN(CC(=O)[O-])c1ccccc1 11798500 167157092 /nfs/dbraw/zinc/15/70/92/167157092.db2.gz GMDJMLOOHULQEV-UHFFFAOYSA-N -1 0 179.219 1.598 50 0 in-vitro ADAARM CCN(CC)C(=O)CCCC(=O)[O-] 6046197 167161216 /nfs/dbraw/zinc/16/12/16/167161216.db2.gz XYMWLIJFLBQNMI-UHFFFAOYSA-N -1 0 187.239 1.110 50 0 in-vitro ADAARM CCN(CC)C([O-])=S 4180523 167164202 /nfs/dbraw/zinc/16/42/02/167164202.db2.gz UAGGVDVXSRGPRP-UHFFFAOYSA-N -1 0 133.216 1.171 50 0 ADAARM CCN(CC)C(=S)[S-] 3633221 167164351 /nfs/dbraw/zinc/16/43/51/167164351.db2.gz LMBWSYZSUOEYSN-UHFFFAOYSA-N -1 0 149.284 1.543 50 0 in-man ADAARM CCN(CC)c1ccc(C(=O)[O-])cn1 19731745 167171905 /nfs/dbraw/zinc/17/19/05/167171905.db2.gz JWNZJVCIBXXKGC-UHFFFAOYSA-N -1 0 194.234 1.626 50 0 in-vitro ADAARM CCN(CC)c1cc(C(=O)[O-])ccn1 19844562 167172407 /nfs/dbraw/zinc/17/24/07/167172407.db2.gz FKICYVIPSOAKAW-UHFFFAOYSA-N -1 0 194.234 1.626 50 0 ADAARM CCN(CC)c1ncc(C(=O)[O-])cn1 11919419 167176518 /nfs/dbraw/zinc/17/65/18/167176518.db2.gz OACXBTKYFLQXJS-UHFFFAOYSA-N -1 0 195.222 1.021 50 0 ADAARM CCN(CC)c1cncc(C(=O)[O-])n1 1101992 167177531 /nfs/dbraw/zinc/17/75/31/167177531.db2.gz YMPWXIJOWVANIH-UHFFFAOYSA-N -1 0 195.222 1.021 50 0 ADAARM CCN(CC)c1cccc(C(=O)[O-])n1 2340113 167177564 /nfs/dbraw/zinc/17/75/64/167177564.db2.gz KKMJSCAACAPSKW-UHFFFAOYSA-N -1 0 194.234 1.626 50 0 ADAARM CCN(CC)c1ncccc1C(=O)[O-] 11987223 167177761 /nfs/dbraw/zinc/17/77/61/167177761.db2.gz UBHPSUKLWQYINO-UHFFFAOYSA-N -1 0 194.234 1.626 50 0 ADAARM CCN(CCC(=O)[O-])c1ccccc1 2278657 167179500 /nfs/dbraw/zinc/17/95/00/167179500.db2.gz JACCLQAUXMZURT-UHFFFAOYSA-N -1 0 193.246 1.988 50 0 ADAARM CCn1[n-]c(-c2ccccc2)cc1=O 41043073 167230880 /nfs/dbraw/zinc/23/08/80/167230880.db2.gz KIFRCZFHFNZPRH-UHFFFAOYSA-N -1 0 188.230 1.643 50 0 in-vitro ADAARM CCn1[n-]c(C(F)(F)F)cc1=O 34477532 167232178 /nfs/dbraw/zinc/23/21/78/167232178.db2.gz NESMTDYSHSBSJX-UHFFFAOYSA-N -1 0 180.129 1.157 50 0 in-vitro ADAARM CCNC(=O)[C@@H]1CCCC[C@H]1C(=O)[O-] 6046655 167249935 /nfs/dbraw/zinc/24/99/35/167249935.db2.gz SFSVMUDRBWVVJU-HTQZYQBOSA-N -1 0 199.250 1.014 50 0 ADAARM CCNC(=O)c1cccc(C(=O)[O-])c1 5852832 167251703 /nfs/dbraw/zinc/25/17/03/167251703.db2.gz KLAYVYFJJVHZEM-UHFFFAOYSA-N -1 0 193.202 1.135 50 0 ADAARM CCNC(=O)c1ccc(C(=O)[O-])cc1 35347407 167252886 /nfs/dbraw/zinc/25/28/86/167252886.db2.gz DDPZUPPIADDZFM-UHFFFAOYSA-N -1 0 193.202 1.135 50 0 ADAARM CCNC(=S)SCCC(=O)[O-] 5459729 167254727 /nfs/dbraw/zinc/25/47/27/167254727.db2.gz WANKWUBKPSCUOB-UHFFFAOYSA-N -1 0 193.293 1.089 50 0 ADAARM CCNc1ccc(F)cc1C(=O)[O-] 68575547 167311135 /nfs/dbraw/zinc/31/11/35/167311135.db2.gz DCORZPHYKLTCNC-UHFFFAOYSA-N -1 0 183.182 1.956 50 0 ADAARM CCNc1cc(F)ccc1C(=O)[O-] 68575541 167306792 /nfs/dbraw/zinc/30/67/92/167306792.db2.gz KHVBWIXFUFGVCA-UHFFFAOYSA-N -1 0 183.182 1.956 50 0 ADAARM CCNc1cccc(C(=O)[O-])c1 36891048 167310795 /nfs/dbraw/zinc/31/07/95/167310795.db2.gz GKEIWXKNDYYAHK-UHFFFAOYSA-N -1 0 165.192 1.817 50 0 ADAARM CCNc1ccccc1C(=O)[O-] 397404 167311035 /nfs/dbraw/zinc/31/10/35/167311035.db2.gz SPEGUNZOHLFGCL-UHFFFAOYSA-N -1 0 165.192 1.817 50 0 biogenic ADAARM CCNc1cncc(C(=O)[O-])c1 82716970 167312720 /nfs/dbraw/zinc/31/27/20/167312720.db2.gz YWFWLSVLSJBYTR-UHFFFAOYSA-N -1 0 166.180 1.212 50 0 ADAARM CCNc1ncc(C(=O)[O-])s1 71790415 167312816 /nfs/dbraw/zinc/31/28/16/167312816.db2.gz WKGIEGBAYCKWIE-UHFFFAOYSA-N -1 0 172.209 1.273 50 0 in-vitro ADAARM CCNc1nc(C(=O)[O-])cs1 43830469 167313353 /nfs/dbraw/zinc/31/33/53/167313353.db2.gz WSXITIJJLMMEAP-UHFFFAOYSA-N -1 0 172.209 1.273 50 0 in-vitro ADAARM CCNc1ncccc1C(=O)[O-] 19844637 167313869 /nfs/dbraw/zinc/31/38/69/167313869.db2.gz KQBIPIXSHKINES-UHFFFAOYSA-N -1 0 166.180 1.212 50 0 ADAARM CCNc1nc(C)c(C(=O)[O-])s1 873547 167313983 /nfs/dbraw/zinc/31/39/83/167313983.db2.gz IKCWFYCMZBNCKA-UHFFFAOYSA-N -1 0 186.236 1.582 50 0 in-vitro ADAARM CCNc1scnc1C(=O)[O-] 72266701 167315548 /nfs/dbraw/zinc/31/55/48/167315548.db2.gz UBTQZDUPIHEWEI-UHFFFAOYSA-N -1 0 172.209 1.273 50 0 in-vitro ADAARM CCO/C(C)=C/C(=O)[O-] 4825932 167315877 /nfs/dbraw/zinc/31/58/77/167315877.db2.gz RUEVMNPCGMUKPP-SNAWJCMRSA-N -1 0 130.143 1.011 50 0 ADAARM CCOC(=O)C(=O)c1ccc([O-])cc1 14504214 167322985 /nfs/dbraw/zinc/32/29/85/167322985.db2.gz DZSXZYDBNQVSMU-UHFFFAOYSA-N -1 0 194.186 1.138 50 0 ADAARM CCOC(=O)C(CC(=O)[O-])=C(C)C 75577100 167323115 /nfs/dbraw/zinc/32/31/15/167323115.db2.gz QQZFWPPTASWDEO-UHFFFAOYSA-N -1 0 186.207 1.361 50 0 ADAARM CCOC(=O)C1(CC(=O)[O-])CCC1 96300979 167324098 /nfs/dbraw/zinc/32/40/98/167324098.db2.gz MPGWAENNQRIXRW-UHFFFAOYSA-N -1 0 186.207 1.195 50 0 in-vitro ADAARM CCOC(=O)C(C)(C)CC(=O)[O-] 34266054 167324628 /nfs/dbraw/zinc/32/46/28/167324628.db2.gz FLEVJFVPZSFNCH-UHFFFAOYSA-N -1 0 174.196 1.050 50 0 in-vitro ADAARM CCOC(=O)C1(C(=O)[O-])CCCC1 83257065 167324760 /nfs/dbraw/zinc/32/47/60/167324760.db2.gz SMIYHPHDBDKZTR-UHFFFAOYSA-N -1 0 186.207 1.195 50 0 in-vitro ADAARM CCOC(=O)C=C([O-])c1ccco1 166616 167325886 /nfs/dbraw/zinc/32/58/86/167325886.db2.gz PKHYBBXBBXOGMZ-UHFFFAOYSA-N -1 0 182.175 1.416 50 0 biogenic,in-vitro ADAARM CCOC(=O)C=C([O-])c1ccc[nH]1 337653 167326970 /nfs/dbraw/zinc/32/69/70/167326970.db2.gz GPNOESMCLCQOBG-UHFFFAOYSA-N -1 0 181.191 1.151 50 0 in-vitro ADAARM CCOC(=O)C=C([O-])c1ccccc1 6205881 167327147 /nfs/dbraw/zinc/32/71/47/167327147.db2.gz GKKZMYDNDDMXSE-UHFFFAOYSA-N -1 0 192.214 1.823 50 0 endogenous,in-man ADAARM CCOC(=O)C=C([O-])c1ccccn1 153764 167327390 /nfs/dbraw/zinc/32/73/90/167327390.db2.gz FQHXWZMJALFSJJ-UHFFFAOYSA-N -1 0 193.202 1.218 50 0 investigational ADAARM CCOC(=O)C=C([O-])c1cccnc1 1688320 167327430 /nfs/dbraw/zinc/32/74/30/167327430.db2.gz APQGYFNHIWMRIJ-UHFFFAOYSA-N -1 0 193.202 1.218 50 0 in-vitro ADAARM CCOC(=O)C=C([O-])c1ccc(C)o1 34957408 167327912 /nfs/dbraw/zinc/32/79/12/167327912.db2.gz YTFKXSDOXXHURF-UHFFFAOYSA-N -1 0 196.202 1.724 50 0 in-vitro ADAARM CCOC(=O)C=C([O-])c1cccn1C 38584530 167328330 /nfs/dbraw/zinc/32/83/30/167328330.db2.gz VABCJCIFLKGBSR-UHFFFAOYSA-N -1 0 195.218 1.161 50 0 in-vitro ADAARM CCOC(=O)C=C([O-])c1cccs1 1596554 167329073 /nfs/dbraw/zinc/32/90/73/167329073.db2.gz VKSDKUXHVLZDHO-UHFFFAOYSA-N -1 0 198.243 1.884 50 0 in-vitro ADAARM CCOC(=O)CCCCC(=O)[O-] 1648296 167329332 /nfs/dbraw/zinc/32/93/32/167329332.db2.gz UZNLHJCCGYKCIL-UHFFFAOYSA-N -1 0 174.196 1.195 50 0 in-vitro ADAARM CCOC(=O)CC(C)(C)CC(=O)[O-] 34080283 167329703 /nfs/dbraw/zinc/32/97/03/167329703.db2.gz ZBSFYDGELQITDN-UHFFFAOYSA-N -1 0 188.223 1.441 50 0 in-vitro ADAARM CCOC(=O)C=C([O-])c1ccsc1 8700376 167329946 /nfs/dbraw/zinc/32/99/46/167329946.db2.gz UVFAIFOWWYWRRD-UHFFFAOYSA-N -1 0 198.243 1.884 50 0 ADAARM CCOC(=O)CC(C)(C)C(=O)[O-] 75564298 167330570 /nfs/dbraw/zinc/33/05/70/167330570.db2.gz KMLNYFITNFHXJU-UHFFFAOYSA-N -1 0 174.196 1.050 50 0 in-vitro ADAARM CCOC(=O)CCCCCC(=O)[O-] 4716421 167330871 /nfs/dbraw/zinc/33/08/71/167330871.db2.gz NQYXFXWKKYGBNL-UHFFFAOYSA-N -1 0 188.223 1.585 50 0 in-vitro ADAARM CCOC(=O)C=C([O-])c1ccncc1 153760 167331205 /nfs/dbraw/zinc/33/12/05/167331205.db2.gz PCJNYGPKMQQCPX-UHFFFAOYSA-N -1 0 193.202 1.218 50 0 in-vitro ADAARM CCOC(=O)C=C([O-])c1nccs1 2599174 167331261 /nfs/dbraw/zinc/33/12/61/167331261.db2.gz IYGKPDXKHOZVBQ-UHFFFAOYSA-N -1 0 199.231 1.279 50 0 in-vitro ADAARM CCOC(=O)C=C([O-])c1ccoc1 120372 167331606 /nfs/dbraw/zinc/33/16/06/167331606.db2.gz OVPIQFGJQAQWAJ-UHFFFAOYSA-N -1 0 182.175 1.416 50 0 in-vitro ADAARM CCOC(=O)C[C@H](C)CC(=O)[O-] 2555262 167337843 /nfs/dbraw/zinc/33/78/43/167337843.db2.gz KAOCDZQOVPLMID-ZCFIWIBFSA-N -1 0 174.196 1.050 50 0 ADAARM CCOC(=O)[C@@H](C(=O)[O-])C(C)(C)C 75578441 167344518 /nfs/dbraw/zinc/34/45/18/167344518.db2.gz DBUFLUUYBYPRDP-ZCFIWIBFSA-N -1 0 188.223 1.296 50 0 in-vitro ADAARM CCOC(=O)C(C)=C([O-])c1ccco1 15781229 167344770 /nfs/dbraw/zinc/34/47/70/167344770.db2.gz JCKSIJMUVZSZHE-ZETCQYMHSA-N -1 0 196.202 1.662 50 0 in-vitro ADAARM CCOC(=O)[C@H](C(=O)[O-])C(C)(C)C 75578443 167356306 /nfs/dbraw/zinc/35/63/06/167356306.db2.gz DBUFLUUYBYPRDP-LURJTMIESA-N -1 0 188.223 1.296 50 0 in-vitro ADAARM CCOC(=O)C(C)=C([O-])c1ccco1 15781231 167357364 /nfs/dbraw/zinc/35/73/64/167357364.db2.gz JCKSIJMUVZSZHE-SSDOTTSWSA-N -1 0 196.202 1.662 50 0 in-vitro ADAARM CCOC(=O)c1c[nH]c(C(=O)[O-])c1C 1747199 167365538 /nfs/dbraw/zinc/36/55/38/167365538.db2.gz WGGWAQNTAWYBFA-UHFFFAOYSA-N -1 0 197.190 1.198 50 0 ADAARM CCOC(=O)c1cnc(Cl)[n-]1 95644345 167367615 /nfs/dbraw/zinc/36/76/15/167367615.db2.gz CJGBKXHTHPXYPP-UHFFFAOYSA-N -1 0 174.587 1.240 50 0 ADAARM CCOC(=O)c1cc2ccoc2[n-]1 5066614 167368006 /nfs/dbraw/zinc/36/80/06/167368006.db2.gz RCPANSRSRKXEKX-UHFFFAOYSA-N -1 0 179.175 1.938 50 0 ADAARM CCOC(=O)c1cc(C(=O)[O-])[nH]c1C 75599636 167368455 /nfs/dbraw/zinc/36/84/55/167368455.db2.gz NVLCKOHEJDFRPW-UHFFFAOYSA-N -1 0 197.190 1.198 50 0 ADAARM CCOC(=O)c1cc(=O)n(C(C)C)[n-]1 66352226 167368931 /nfs/dbraw/zinc/36/89/31/167368931.db2.gz CUQCWAOAGZNOSF-UHFFFAOYSA-N -1 0 198.222 1.346 50 0 ADAARM CCOC(=O)c1ccc(C(=O)[O-])cc1 3200307 167369903 /nfs/dbraw/zinc/36/99/03/167369903.db2.gz ADFVYWCDAKWKPH-UHFFFAOYSA-N -1 0 194.186 1.562 50 0 in-vitro ADAARM CCOC(=O)c1c[n-]n(C(C)C)c1=N 102775816 167369929 /nfs/dbraw/zinc/36/99/29/167369929.db2.gz FCVMJLNFRBHJRO-UHFFFAOYSA-N -1 0 197.238 1.053 50 0 ADAARM CCOC(=O)c1ccc(C(=O)[O-])o1 95628651 167370056 /nfs/dbraw/zinc/37/00/56/167370056.db2.gz SMMNUDQGZVFDTO-UHFFFAOYSA-N -1 0 184.147 1.155 50 0 in-vitro ADAARM CCOC(=S)SCCC(=O)[O-] 1672781 167377779 /nfs/dbraw/zinc/37/77/79/167377779.db2.gz VCYCIRVMFZRAGH-UHFFFAOYSA-N -1 0 194.277 1.516 50 0 ADAARM CCOC(=S)[S-] 12358685 167378301 /nfs/dbraw/zinc/37/83/01/167378301.db2.gz ZOOODBUHSVUZEM-UHFFFAOYSA-N -1 0 122.214 1.238 50 0 in-vitro ADAARM CCOC(=S)SCC(=O)[O-] 1760604 167378496 /nfs/dbraw/zinc/37/84/96/167378496.db2.gz CZLONQRTHUAGMG-UHFFFAOYSA-N -1 0 180.250 1.126 50 0 in-vitro ADAARM CCOC1CC(CC(=O)[O-])C1 96300495 167380341 /nfs/dbraw/zinc/38/03/41/167380341.db2.gz SEKSMSMVDLNXHV-UHFFFAOYSA-N -1 0 158.197 1.276 50 0 in-vitro ADAARM CCOC1(C(=O)[O-])CCCC1 41923291 167380446 /nfs/dbraw/zinc/38/04/46/167380446.db2.gz SQLZMYBFTVCTMQ-UHFFFAOYSA-N -1 0 158.197 1.420 50 0 in-vitro ADAARM CCOC1(C(=O)[O-])CCSCC1 41923531 167380955 /nfs/dbraw/zinc/38/09/55/167380955.db2.gz QGVFIFAEIUKIOA-UHFFFAOYSA-N -1 0 190.264 1.373 50 0 ADAARM CCOCCCCCC(=O)[O-] 60145138 167384978 /nfs/dbraw/zinc/38/49/78/167384978.db2.gz RLYWGHFLZRIVDD-UHFFFAOYSA-N -1 0 160.213 1.668 50 0 ADAARM CCOCCC(C)(C)C(=O)[O-] 54631496 167385584 /nfs/dbraw/zinc/38/55/84/167385584.db2.gz IXEOQWCVHFXLTG-UHFFFAOYSA-N -1 0 160.213 1.524 50 0 ADAARM CCOCCC1(C(=O)[O-])CCC1 82162988 167386265 /nfs/dbraw/zinc/38/62/65/167386265.db2.gz CZYYYFMXBNJDEJ-UHFFFAOYSA-N -1 0 172.224 1.668 50 0 in-vitro ADAARM CCOCc1ccc(CC(=O)[O-])cc1 12359784 167398946 /nfs/dbraw/zinc/39/89/46/167398946.db2.gz JSRDATKLAHCUBB-UHFFFAOYSA-N -1 0 194.230 1.850 50 0 in-vitro ADAARM CCOCc1c(C(=O)[O-])noc1C 19737416 167399458 /nfs/dbraw/zinc/39/94/58/167399458.db2.gz JLFMEEFNJJOGRR-UHFFFAOYSA-N -1 0 185.179 1.218 50 0 ADAARM CCOP(=O)([O-])OCC 1530488 167401085 /nfs/dbraw/zinc/40/10/85/167401085.db2.gz UCQFCFPECQILOL-UHFFFAOYSA-N -1 0 154.102 1.160 50 0 endogenous,in-man ADAARM CCO[C@@H](CC(=O)[O-])C(C)C 75772172 167402037 /nfs/dbraw/zinc/40/20/37/167402037.db2.gz QTMMKLKTPSAIPQ-ZETCQYMHSA-N -1 0 160.213 1.522 50 0 in-vitro ADAARM CCO[C@@](F)(C(=O)[O-])C(F)(F)F 3121678 167403694 /nfs/dbraw/zinc/40/36/94/167403694.db2.gz OAPYPQDPSHYGHN-BYPYZUCNSA-N -1 0 190.092 1.336 50 0 ADAARM CCOc1cc(C(=O)[O-])ccc1O 1747218 167410813 /nfs/dbraw/zinc/41/08/13/167410813.db2.gz QFDSMZGWVHEDHT-UHFFFAOYSA-N -1 0 182.175 1.489 50 0 ADAARM CCOc1ccc(C(=O)[O-])o1 253679 167413253 /nfs/dbraw/zinc/41/32/53/167413253.db2.gz SALAWNGVJRQXAU-UHFFFAOYSA-N -1 0 156.137 1.377 50 0 in-vitro ADAARM CCOc1ccc(C(=O)[O-])cc1 120469 167413877 /nfs/dbraw/zinc/41/38/77/167413877.db2.gz SHSGDXCJYVZFTP-UHFFFAOYSA-N -1 0 166.176 1.784 50 0 biogenic,in-vitro ADAARM CCOc1ccc(C(=O)C(=O)[O-])cc1 5593041 167413945 /nfs/dbraw/zinc/41/39/45/167413945.db2.gz ISHDMYCQBZTUSC-UHFFFAOYSA-N -1 0 194.186 1.353 50 0 ADAARM CCOc1ccc(C(=O)[O-])cc1O 36196372 167415055 /nfs/dbraw/zinc/41/50/55/167415055.db2.gz JKWUXAUMKMGUMB-UHFFFAOYSA-N -1 0 182.175 1.489 50 0 ADAARM CCOc1ccc(CC(=O)[O-])cc1 225417 167416303 /nfs/dbraw/zinc/41/63/03/167416303.db2.gz ZVVWZNFSMIFGEP-UHFFFAOYSA-N -1 0 180.203 1.712 50 0 in-vitro ADAARM CCOc1ccc(CC(=O)[O-])nc1 71863891 167416929 /nfs/dbraw/zinc/41/69/29/167416929.db2.gz JTAORGBESRGYTR-UHFFFAOYSA-N -1 0 181.191 1.107 50 0 in-vitro ADAARM CCOc1ccc(OCC(=O)[O-])cc1 1673032 167418471 /nfs/dbraw/zinc/41/84/71/167418471.db2.gz NSVKLONIKJVUPZ-UHFFFAOYSA-N -1 0 196.202 1.549 50 0 in-vitro ADAARM CCOc1ccc(N)c(C(=O)[O-])c1 37870842 167418759 /nfs/dbraw/zinc/41/87/59/167418759.db2.gz NKTUASQGQPRDBW-UHFFFAOYSA-N -1 0 181.191 1.366 50 0 in-vitro ADAARM CCOc1cccc(CC(=O)[O-])n1 107341689 167421376 /nfs/dbraw/zinc/42/13/76/167421376.db2.gz JNGHBFPCCJVSQJ-UHFFFAOYSA-N -1 0 181.191 1.107 50 0 in-vitro ADAARM CCOc1cccc(OCC(=O)[O-])c1 1670520 167423971 /nfs/dbraw/zinc/42/39/71/167423971.db2.gz BVRYXSIGNDFPSN-UHFFFAOYSA-N -1 0 196.202 1.549 50 0 ADAARM CCOc1ccnc(C(=O)[O-])c1 36896263 167427943 /nfs/dbraw/zinc/42/79/43/167427943.db2.gz VRSLLCKJVOTHEW-UHFFFAOYSA-N -1 0 167.164 1.179 50 0 ADAARM CCOc1ncc(C(=O)[O-])cc1C 72222086 167429200 /nfs/dbraw/zinc/42/92/00/167429200.db2.gz BKETXIIJQIJWAY-UHFFFAOYSA-N -1 0 181.191 1.487 50 0 ADAARM CCOc1nc(C)ccc1C(=O)[O-] 54552780 167429429 /nfs/dbraw/zinc/42/94/29/167429429.db2.gz LRADPBWSEZBEGF-UHFFFAOYSA-N -1 0 181.191 1.487 50 0 in-vitro ADAARM CCOc1oc(C)nc1C(=O)[O-] 35672494 167430520 /nfs/dbraw/zinc/43/05/20/167430520.db2.gz HHTFVMCJEPXTAQ-UHFFFAOYSA-N -1 0 171.152 1.080 50 0 in-vitro ADAARM CC[C@@H](C(=O)[O-])C1CCC1 59534652 167444976 /nfs/dbraw/zinc/44/49/76/167444976.db2.gz GQTQDNSINKGYNB-SSDOTTSWSA-N -1 0 142.198 1.897 50 0 ADAARM CC[C@@H](C(=O)[O-])[C@H]1CCOC1 86338697 167446891 /nfs/dbraw/zinc/44/68/91/167446891.db2.gz XVRKPIKYUDXWSN-NKWVEPMBSA-N -1 0 158.197 1.134 50 0 ADAARM CC[C@@H](C(=O)[O-])c1c(C)noc1C 47844128 167446959 /nfs/dbraw/zinc/44/69/59/167446959.db2.gz NHKXIOWGLNGOSB-SSDOTTSWSA-N -1 0 183.207 1.870 50 0 in-vitro ADAARM CC[C@@H](C(=O)[O-])n1ccc(C)n1 12357590 167447456 /nfs/dbraw/zinc/44/74/56/167447456.db2.gz WLAMPPWGXFXCKY-ZETCQYMHSA-N -1 0 168.196 1.227 50 0 in-vitro ADAARM CC[C@@H](C(=O)[O-])n1cccc1C=O 33508788 167447467 /nfs/dbraw/zinc/44/74/67/167447467.db2.gz CDZIHRNTSWGVAR-QMMMGPOBSA-N -1 0 181.191 1.336 50 0 ADAARM CC[C@@H](C(=O)[O-])n1cccc1 19092755 167447884 /nfs/dbraw/zinc/44/78/84/167447884.db2.gz BAAAPDYRIGZLBL-ZETCQYMHSA-N -1 0 153.181 1.524 50 0 in-vitro ADAARM CC[C@@H](C(=O)[O-])n1cc(C)cn1 12398367 167448370 /nfs/dbraw/zinc/44/83/70/167448370.db2.gz WVHMKGAITREJPV-ZETCQYMHSA-N -1 0 168.196 1.227 50 0 ADAARM CC[C@@H](C(=O)[O-])[C@H](O)c1ccccc1 52261249 167449077 /nfs/dbraw/zinc/44/90/77/167449077.db2.gz DWAHQOXLHCVMBE-NXEZZACHSA-N -1 0 194.230 1.831 50 0 ADAARM CC[C@@H](C)CC[C@@H](O)CC(=O)[O-] 60031592 167452196 /nfs/dbraw/zinc/45/21/96/167452196.db2.gz CKOHYUUVZVLYIP-HTQZYQBOSA-N -1 0 174.240 1.648 50 0 in-vitro ADAARM CC[C@@H](C)C[C@@H](NC(C)=O)C(=O)[O-] 69552598 167457176 /nfs/dbraw/zinc/45/71/76/167457176.db2.gz NTPVRIRNCPKDHS-HTRCEHHLSA-N -1 0 187.239 1.012 50 0 ADAARM CC[C@@H](C)[C@@H](C)C(=O)[O-] 39416185 167484681 /nfs/dbraw/zinc/48/46/81/167484681.db2.gz LBUDVZDSWKZABS-PHDIDXHHSA-N -1 0 130.187 1.753 50 0 in-vitro,metabolite ADAARM CC[C@@H](C)[C@H](OC)C(=O)[O-] 159685980 167493771 /nfs/dbraw/zinc/49/37/71/167493771.db2.gz KLYDNPOWPQIVGF-RITPCOANSA-N -1 0 146.186 1.132 50 0 in-vitro ADAARM CC[C@@H](C)n1nc(N)cc1C(=O)[O-] 12397732 167500397 /nfs/dbraw/zinc/50/03/97/167500397.db2.gz QWNVTJFRSCGFAZ-RXMQYKEDSA-N -1 0 183.211 1.135 50 0 ADAARM CC[C@@H](C)n1ccc(C(=O)[O-])n1 12357781 167500403 /nfs/dbraw/zinc/50/04/03/167500403.db2.gz YDAUCZLFEXQTRK-ZCFIWIBFSA-N -1 0 168.196 1.552 50 0 ADAARM CC[C@@H](O)c1ccc(C(=O)[O-])c(O)c1 43190860 167540846 /nfs/dbraw/zinc/54/08/46/167540846.db2.gz AEGYDZFWRWAZBS-MRVPVSSYSA-N -1 0 196.202 1.534 50 0 ADAARM CC[C@@H](SC)C(=O)[O-] 38063414 167543448 /nfs/dbraw/zinc/54/34/48/167543448.db2.gz IKMGEAMKZUENRW-SCSAIBSYSA-N -1 0 134.200 1.213 50 0 in-vitro ADAARM CC[C@@H](OC1CCCC1)C(=O)[O-] 37373696 167543896 /nfs/dbraw/zinc/54/38/96/167543896.db2.gz LGKCVIZESXEACQ-MRVPVSSYSA-N -1 0 172.224 1.809 50 0 in-vitro ADAARM CC[C@@H]1CCC[C@@H]1C(=O)[O-] 34286093 167551776 /nfs/dbraw/zinc/55/17/76/167551776.db2.gz GOKBOUQBQXABPQ-RQJHMYQMSA-N -1 0 142.198 1.897 50 0 ADAARM CC[C@@H]1CC[C@H](C(=O)[O-])O1 74941987 167558346 /nfs/dbraw/zinc/55/83/46/167558346.db2.gz KFHJRROXJGRADI-PHDIDXHHSA-N -1 0 144.170 1.029 50 0 in-vitro ADAARM CC[C@@](O)(C(=O)[O-])c1ccccc1 4321916 167577892 /nfs/dbraw/zinc/57/78/92/167577892.db2.gz QYCBZFRDGXIZIP-JTQLQIEISA-N -1 0 180.203 1.369 50 0 ADAARM CC[C@H](C(=O)[O-])c1cccnc1 52232802 167590275 /nfs/dbraw/zinc/59/02/75/167590275.db2.gz OYWLHXWHKLWRLW-QMMMGPOBSA-N -1 0 165.192 1.660 50 0 ADAARM CC[C@H](C(=O)[O-])C(C)C 2578869 167590311 /nfs/dbraw/zinc/59/03/11/167590311.db2.gz XJCPTWKSNPIJRN-LURJTMIESA-N -1 0 130.187 1.753 50 0 ADAARM CC[C@H](C(=O)[O-])C1CCC1 59534649 167591058 /nfs/dbraw/zinc/59/10/58/167591058.db2.gz GQTQDNSINKGYNB-ZETCQYMHSA-N -1 0 142.198 1.897 50 0 ADAARM CC[C@H](C(=O)[O-])n1cccc1C=O 33508790 167591867 /nfs/dbraw/zinc/59/18/67/167591867.db2.gz CDZIHRNTSWGVAR-MRVPVSSYSA-N -1 0 181.191 1.336 50 0 ADAARM CC[C@H](C)CC[C@H](O)CC(=O)[O-] 60031591 167600153 /nfs/dbraw/zinc/60/01/53/167600153.db2.gz CKOHYUUVZVLYIP-YUMQZZPRSA-N -1 0 174.240 1.648 50 0 in-vitro ADAARM CC[C@H](C)[C@@H](OC)C(=O)[O-] 104712035 167629719 /nfs/dbraw/zinc/62/97/19/167629719.db2.gz KLYDNPOWPQIVGF-NTSWFWBYSA-N -1 0 146.186 1.132 50 0 in-vitro ADAARM CC[C@H](C)[C@H](OC)C(=O)[O-] 159686105 167631495 /nfs/dbraw/zinc/63/14/95/167631495.db2.gz KLYDNPOWPQIVGF-WDSKDSINSA-N -1 0 146.186 1.132 50 0 in-vitro ADAARM CC[C@H](C)c1ccc(C(=O)[O-])c(=O)[nH]1 43404496 167633661 /nfs/dbraw/zinc/63/36/61/167633661.db2.gz BCEBXQROIIQCON-LURJTMIESA-N -1 0 195.218 1.587 50 0 ADAARM CC[C@H](C)n1nc(N)cc1C(=O)[O-] 12397734 167636579 /nfs/dbraw/zinc/63/65/79/167636579.db2.gz QWNVTJFRSCGFAZ-YFKPBYRVSA-N -1 0 183.211 1.135 50 0 ADAARM CC[C@H](Nc1ccccc1)C(=O)[O-] 1686570 167665376 /nfs/dbraw/zinc/66/53/76/167665376.db2.gz LZHXNUAOYPZQJM-VIFPVBQESA-N -1 0 179.219 1.962 50 0 in-vitro ADAARM CC[C@H](O)c1ccc(C(=O)[O-])c(O)c1 43190858 167670388 /nfs/dbraw/zinc/67/03/88/167670388.db2.gz AEGYDZFWRWAZBS-QMMMGPOBSA-N -1 0 196.202 1.534 50 0 ADAARM CC[C@H]1CC[C@@](O)(C(=O)[O-])C1 36896204 167689406 /nfs/dbraw/zinc/68/94/06/167689406.db2.gz NPUFEUGQBSXNBR-XPUUQOCRSA-N -1 0 158.197 1.012 50 0 in-vitro ADAARM CC[C@H]1C[C@@H](CC(=O)[O-])CCO1 69857179 167696763 /nfs/dbraw/zinc/69/67/63/167696763.db2.gz FMSXCVOSQCXVKX-YUMQZZPRSA-N -1 0 172.224 1.666 50 0 in-vitro ADAARM CC[C@H]1C[C@H](CC(=O)[O-])CCO1 69857174 167698083 /nfs/dbraw/zinc/69/80/83/167698083.db2.gz FMSXCVOSQCXVKX-SFYZADRCSA-N -1 0 172.224 1.666 50 0 in-vitro ADAARM CC[C@](O)(C(=O)[O-])c1ccccc1 4321915 167707702 /nfs/dbraw/zinc/70/77/02/167707702.db2.gz QYCBZFRDGXIZIP-SNVBAGLBSA-N -1 0 180.203 1.369 50 0 ADAARM CC[C@]1(C)C[C@H]1C(=O)[O-] 52126564 167709681 /nfs/dbraw/zinc/70/96/81/167709681.db2.gz NFZQLMTWIZTMJI-CAHLUQPWSA-N -1 0 128.171 1.507 50 0 in-vitro ADAARM CC[C@]1(CCC(=O)[O-])CCOC1=O 409990 167710860 /nfs/dbraw/zinc/71/08/60/167710860.db2.gz JPPZIRTUCVSQHF-VIFPVBQESA-N -1 0 186.207 1.195 50 0 ADAARM CCc1c(O)cccc1C(=O)[O-] 34752596 167720507 /nfs/dbraw/zinc/72/05/07/167720507.db2.gz RCGJBBOBRZDMTL-UHFFFAOYSA-N -1 0 166.176 1.653 50 0 ADAARM CCc1c[nH]c(C(=O)[O-])c1 78405030 167721740 /nfs/dbraw/zinc/72/17/40/167721740.db2.gz RPYGJTNQRMZPBM-UHFFFAOYSA-N -1 0 139.154 1.275 50 0 ADAARM CCc1cc(C(=O)[O-])c(C)nn1 83963067 167722086 /nfs/dbraw/zinc/72/20/86/167722086.db2.gz KVEBNWRZZNVIEJ-UHFFFAOYSA-N -1 0 166.180 1.046 50 0 ADAARM CCc1cc(C(=O)[O-])cc(Cl)n1 40175388 167722799 /nfs/dbraw/zinc/72/27/99/167722799.db2.gz SKKSZJCZAOYCDY-UHFFFAOYSA-N -1 0 185.610 1.996 50 0 in-vitro ADAARM CCc1cc(C(=O)[O-])ccc1O 35585953 167723322 /nfs/dbraw/zinc/72/33/22/167723322.db2.gz XSAVLGOTFYRGCX-UHFFFAOYSA-N -1 0 166.176 1.653 50 0 in-vitro ADAARM CCc1cc(C(=O)[O-])c(N)s1 26545053 167723930 /nfs/dbraw/zinc/72/39/30/167723930.db2.gz KUYZGOKRHKYYNL-UHFFFAOYSA-N -1 0 171.221 1.591 50 0 in-vitro ADAARM CCc1cc(SCC(=O)[O-])ncn1 26420250 167730475 /nfs/dbraw/zinc/73/04/75/167730475.db2.gz BCXRJPCSLFRHFN-UHFFFAOYSA-N -1 0 198.247 1.216 50 0 ADAARM CCc1ccc(C(=O)[O-])o1 1426023 167731833 /nfs/dbraw/zinc/73/18/33/167731833.db2.gz YIFZPUOIORLHGC-UHFFFAOYSA-N -1 0 140.138 1.540 50 0 in-vitro ADAARM CCc1ccc(C(=O)[O-])cc1 132913 167732038 /nfs/dbraw/zinc/73/20/38/167732038.db2.gz ZQVKTHRQIXSMGY-UHFFFAOYSA-N -1 0 150.177 1.947 50 0 biogenic,in-man ADAARM CCc1ccc(C(=O)[O-])nc1 333755 167732045 /nfs/dbraw/zinc/73/20/45/167732045.db2.gz SHCDHIRSCJOUBW-UHFFFAOYSA-N -1 0 151.165 1.342 50 0 in-vitro ADAARM CCc1cccc(C(=O)[O-])c1 1689858 167745997 /nfs/dbraw/zinc/74/59/97/167745997.db2.gz HXUSUAKIRZZMGP-UHFFFAOYSA-N -1 0 150.177 1.947 50 0 ADAARM CCc1cccc(C(=O)[O-])c1O 1600326 167746768 /nfs/dbraw/zinc/74/67/68/167746768.db2.gz ZTGYRAPTDJTYGC-UHFFFAOYSA-N -1 0 166.176 1.653 50 0 in-vitro ADAARM CCc1cccc(C(=O)[O-])c1N 1733817 167747293 /nfs/dbraw/zinc/74/72/93/167747293.db2.gz SBQAYBZZYVWGTL-UHFFFAOYSA-N -1 0 165.192 1.529 50 0 in-vitro ADAARM CCc1cccc(OCC(=O)[O-])c1 3321768 167750361 /nfs/dbraw/zinc/75/03/61/167750361.db2.gz UPXZHPLISDBGJG-UHFFFAOYSA-N -1 0 180.203 1.712 50 0 in-vitro ADAARM CCc1cccc(N)c1C(=O)[O-] 34164103 167751298 /nfs/dbraw/zinc/75/12/98/167751298.db2.gz XZZRBIJOVBNMIT-UHFFFAOYSA-N -1 0 165.192 1.529 50 0 in-vitro ADAARM CCc1ccnc(C(=O)[O-])c1 2583547 167756457 /nfs/dbraw/zinc/75/64/57/167756457.db2.gz UQLMTCZJAWIPLK-UHFFFAOYSA-N -1 0 151.165 1.342 50 0 in-vitro ADAARM CCc1cnccc1C(=O)[O-] 39066153 167756903 /nfs/dbraw/zinc/75/69/03/167756903.db2.gz AIELWRZUDWJQFM-UHFFFAOYSA-N -1 0 151.165 1.342 50 0 in-vitro ADAARM CCc1[nH]nc(Cl)c1C(=O)[O-] 82399249 167760558 /nfs/dbraw/zinc/76/05/58/167760558.db2.gz SIMOVTFGQWYFFT-UHFFFAOYSA-N -1 0 174.587 1.324 50 0 in-vitro ADAARM CCc1n[nH]c(CC)c1CC(=O)[O-] 57219266 167761490 /nfs/dbraw/zinc/76/14/90/167761490.db2.gz LVANOEHYTRYLNT-UHFFFAOYSA-N -1 0 182.223 1.162 50 0 ADAARM CCc1nc(SC)ncc1C(=O)[O-] 6857910 167769567 /nfs/dbraw/zinc/76/95/67/167769567.db2.gz UXWIPBNKCTWKSP-UHFFFAOYSA-N -1 0 198.247 1.459 50 0 ADAARM CCc1nc2cc(C(=O)[O-])cnc2o1 40449303 167773402 /nfs/dbraw/zinc/77/34/02/167773402.db2.gz MQUGKHFBWHKHBU-UHFFFAOYSA-N -1 0 192.174 1.483 50 0 ADAARM CCc1nc2ccccn2c1C(=O)[O-] 62466938 167775263 /nfs/dbraw/zinc/77/52/63/167775263.db2.gz XHXMXPRZJHWQGI-UHFFFAOYSA-N -1 0 190.202 1.595 50 0 ADAARM CCc1ncc(C(=O)[O-])s1 3627001 167775768 /nfs/dbraw/zinc/77/57/68/167775768.db2.gz BJGZHUDNXRHBKD-UHFFFAOYSA-N -1 0 157.194 1.404 50 0 in-vitro ADAARM CCc1nn(C)c(C(=O)[O-])c1Cl 14985145 167782164 /nfs/dbraw/zinc/78/21/64/167782164.db2.gz NXAIFVHVBHMNJS-UHFFFAOYSA-N -1 0 188.614 1.334 50 0 ADAARM CCc1ncsc1C(=O)[O-] 34336860 167783319 /nfs/dbraw/zinc/78/33/19/167783319.db2.gz JUJNNKYDFBHNOW-UHFFFAOYSA-N -1 0 157.194 1.404 50 0 in-vitro ADAARM CCc1nn(C)c(CC)c1CC(=O)[O-] 57219268 167783430 /nfs/dbraw/zinc/78/34/30/167783430.db2.gz DPSWMHYHINOADQ-UHFFFAOYSA-N -1 0 196.250 1.172 50 0 in-vitro ADAARM CCc1nn2cc(C(=O)[O-])nc2s1 75599737 167784549 /nfs/dbraw/zinc/78/45/49/167784549.db2.gz JEXSADKEJFQTLQ-UHFFFAOYSA-N -1 0 197.219 1.051 50 0 ADAARM CCc1noc(C)c1C(=O)[O-] 2557838 167789893 /nfs/dbraw/zinc/78/98/93/167789893.db2.gz RSWFHHWVFZWIMV-UHFFFAOYSA-N -1 0 155.153 1.244 50 0 in-vitro ADAARM CCc1noc(CC)c1C(=O)[O-] 2528906 167790214 /nfs/dbraw/zinc/79/02/14/167790214.db2.gz BLZLCWBWUXIGQV-UHFFFAOYSA-N -1 0 169.180 1.498 50 0 in-vitro ADAARM CCc1occc1C(=O)[O-] 39234434 167790786 /nfs/dbraw/zinc/79/07/86/167790786.db2.gz QDDNTJRDMKVQJJ-UHFFFAOYSA-N -1 0 140.138 1.540 50 0 in-vitro ADAARM CCc1oc(C)cc1C(=O)[O-] 77075655 167791265 /nfs/dbraw/zinc/79/12/65/167791265.db2.gz LHZUDYFBERWRSA-UHFFFAOYSA-N -1 0 154.165 1.849 50 0 ADAARM CCc1oc(C(=O)[O-])cc1C 75590678 167792029 /nfs/dbraw/zinc/79/20/29/167792029.db2.gz QMMRLBCDHHWYAH-UHFFFAOYSA-N -1 0 154.165 1.849 50 0 in-vitro ADAARM CCn1c(C)cc(C(=O)[O-])c1C 4207041 167793762 /nfs/dbraw/zinc/79/37/62/167793762.db2.gz IVFAZMHRJRGODH-UHFFFAOYSA-N -1 0 167.208 1.823 50 0 in-vitro ADAARM CCn1c(C(=O)[O-])nc2cccnc21 20417397 167794009 /nfs/dbraw/zinc/79/40/09/167794009.db2.gz MKQAIKAVCLCXSP-UHFFFAOYSA-N -1 0 191.190 1.149 50 0 ADAARM CCn1c(C(=O)[O-])cc2occc21 32500838 167794324 /nfs/dbraw/zinc/79/43/24/167794324.db2.gz WRBYXSDFHASHHE-UHFFFAOYSA-N -1 0 179.175 1.952 50 0 in-vitro ADAARM CCn1c(C(=O)[O-])nc2ccccc21 75852083 167795930 /nfs/dbraw/zinc/79/59/30/167795930.db2.gz XLXVZMXZRKPYAG-UHFFFAOYSA-N -1 0 190.202 1.754 50 0 ADAARM CCn1cc(C(=O)[O-])c(C2CC2)n1 2538710 167798542 /nfs/dbraw/zinc/79/85/42/167798542.db2.gz IKMAFDSYDTXWHQ-UHFFFAOYSA-N -1 0 180.207 1.479 50 0 in-vitro ADAARM CCn1cc(Cl)c(C(=O)[O-])n1 2389251 167800215 /nfs/dbraw/zinc/80/02/15/167800215.db2.gz ABUPYBBLLDSUMF-UHFFFAOYSA-N -1 0 174.587 1.255 50 0 in-vitro ADAARM CCn1cc(Cl)c(CC(=O)[O-])n1 72209636 167800953 /nfs/dbraw/zinc/80/09/53/167800953.db2.gz NXQIRDBMPPZLJZ-UHFFFAOYSA-N -1 0 188.614 1.184 50 0 ADAARM CCn1cccc1C(=O)[O-] 14684345 167804887 /nfs/dbraw/zinc/80/48/87/167804887.db2.gz XCOJUFQICAEQEP-UHFFFAOYSA-N -1 0 139.154 1.206 50 0 ADAARM CCn1ccnc1/C=C/C(=O)[O-] 69030846 167805031 /nfs/dbraw/zinc/80/50/31/167805031.db2.gz DOQUAICTHKEIND-ONEGZZNKSA-N -1 0 166.180 1.001 50 0 in-vitro ADAARM CCn1nc(C)c(/C=C/C(=O)[O-])c1C 2389260 167807905 /nfs/dbraw/zinc/80/79/05/167807905.db2.gz JSEQBXVXOVSZTE-AATRIKPKSA-N -1 0 194.234 1.618 50 0 in-vitro ADAARM CCn1nccc1/C=C/C(=O)[O-] 69023138 167808966 /nfs/dbraw/zinc/80/89/66/167808966.db2.gz ZFTZAXONFCUBAL-ONEGZZNKSA-N -1 0 166.180 1.001 50 0 in-vitro ADAARM CCn1nc(C2CC2)cc1C(=O)[O-] 12395997 167808970 /nfs/dbraw/zinc/80/89/70/167808970.db2.gz BZNYNHBRKZQZHZ-UHFFFAOYSA-N -1 0 180.207 1.479 50 0 in-vitro ADAARM CCn1ncc(C(=O)[O-])c1C1CC1 41043551 167809409 /nfs/dbraw/zinc/80/94/09/167809409.db2.gz VNGKFWTUFPIGAO-UHFFFAOYSA-N -1 0 180.207 1.479 50 0 in-vitro ADAARM CCn1ncc(Cl)c1C(=O)[O-] 392141 167809477 /nfs/dbraw/zinc/80/94/77/167809477.db2.gz ZGZXVMWVZJUGBM-UHFFFAOYSA-N -1 0 174.587 1.255 50 0 in-vitro ADAARM CCn1nc(C)c(CCC(=O)[O-])c1C 801576 167810195 /nfs/dbraw/zinc/81/01/95/167810195.db2.gz OZEFTAJPBHIZPZ-UHFFFAOYSA-N -1 0 196.250 1.537 50 0 in-vitro ADAARM CCn1nnc2cc(C(=O)[O-])ccc21 2641108 167811569 /nfs/dbraw/zinc/81/15/69/167811569.db2.gz YFLSBGGTASGZIL-UHFFFAOYSA-N -1 0 191.190 1.149 50 0 in-vitro ADAARM CN(C)C(=O)c1cccc(C(=O)[O-])c1 35347716 167829014 /nfs/dbraw/zinc/82/90/14/167829014.db2.gz WBZUWTTYEQKRHF-UHFFFAOYSA-N -1 0 193.202 1.087 50 0 in-vitro ADAARM CN(C)c1ccccc1C(=O)[O-] 1677586 167857922 /nfs/dbraw/zinc/85/79/22/167857922.db2.gz DVVXXHVHGGWWPE-UHFFFAOYSA-N -1 0 165.192 1.451 50 0 ADAARM CN(CCC(=O)[O-])c1ccccc1F 20133751 167872979 /nfs/dbraw/zinc/87/29/79/167872979.db2.gz VVZDLFHIBANVHD-UHFFFAOYSA-N -1 0 197.209 1.737 50 0 in-vitro ADAARM CC[C@@H](CC(=O)[O-])SC 62766652 167505033 /nfs/dbraw/zinc/50/50/33/167505033.db2.gz OPEITBWCEQGRJP-YFKPBYRVSA-N -1 0 148.227 1.603 50 0 in-vitro ADAARM CNc1c(F)cccc1C(=O)[O-] 54188440 168062657 /nfs/dbraw/zinc/06/26/57/168062657.db2.gz FWNQKUNYEZRNLQ-UHFFFAOYSA-N -1 0 169.155 1.566 50 0 ADAARM CNc1cc(C(=O)[O-])cc(Cl)n1 36960184 168063178 /nfs/dbraw/zinc/06/31/78/168063178.db2.gz CYTGPRCIBYOEJR-UHFFFAOYSA-N -1 0 186.598 1.475 50 0 in-vitro ADAARM CNc1cc(C(=O)[O-])ccc1O 45930435 168063237 /nfs/dbraw/zinc/06/32/37/168063237.db2.gz KVOIUNJFGINUSA-UHFFFAOYSA-N -1 0 167.164 1.132 50 0 ADAARM CNc1cc(F)ccc1C(=O)[O-] 38865177 168064855 /nfs/dbraw/zinc/06/48/55/168064855.db2.gz NKTZRZBSADJAJL-UHFFFAOYSA-N -1 0 169.155 1.566 50 0 in-vitro ADAARM CNc1cccc(CCC(=O)[O-])c1 90225804 168067582 /nfs/dbraw/zinc/06/75/82/168067582.db2.gz HBXGCXABOYIPPP-UHFFFAOYSA-N -1 0 179.219 1.746 50 0 in-vitro ADAARM CNc1cccc(C(=O)[O-])c1 12530 168067702 /nfs/dbraw/zinc/06/77/02/168067702.db2.gz ZCCNWBPFIBQFQX-UHFFFAOYSA-N -1 0 151.165 1.427 50 0 in-vitro ADAARM CNc1ccccc1C(=O)[O-] 270812 168068124 /nfs/dbraw/zinc/06/81/24/168068124.db2.gz WVMBPWMAQDVZCM-UHFFFAOYSA-N -1 0 151.165 1.427 50 0 endogenous,in-man ADAARM CNc1cccc(OC)c1C(=O)[O-] 34568298 168068551 /nfs/dbraw/zinc/06/85/51/168068551.db2.gz UUQSGGPDCDWBFV-UHFFFAOYSA-N -1 0 181.191 1.435 50 0 in-vitro ADAARM CNc1cnc(C(C)C)nc1C(=O)[O-] 50363096 168068926 /nfs/dbraw/zinc/06/89/26/168068926.db2.gz UPGVPDNSYVSTHP-UHFFFAOYSA-N -1 0 195.222 1.340 50 0 ADAARM CNc1nc(C)c(C(=O)[O-])s1 181121 168069457 /nfs/dbraw/zinc/06/94/57/168069457.db2.gz STAHVMUZZJQAEQ-UHFFFAOYSA-N -1 0 172.209 1.191 50 0 in-vitro ADAARM CNc1nc2cc(C(=O)[O-])ccc2[nH]1 82740295 168071827 /nfs/dbraw/zinc/07/18/27/168071827.db2.gz STZFNUKQFCVIQM-UHFFFAOYSA-N -1 0 191.190 1.303 50 0 ADAARM CO/C(=C\c1ccccc1)C(=O)[O-] 5353923 168073184 /nfs/dbraw/zinc/07/31/84/168073184.db2.gz CNXZMGRWEYQCOQ-CLFYSBASSA-N -1 0 178.187 1.759 50 0 in-vitro ADAARM CNc1snc(C)c1C(=O)[O-] 4218578 168073861 /nfs/dbraw/zinc/07/38/61/168073861.db2.gz CWFUERSVWFQTQD-UHFFFAOYSA-N -1 0 172.209 1.191 50 0 in-vitro ADAARM COC(=O)/C=C/c1ccc(C(=O)[O-])o1 75598682 168078916 /nfs/dbraw/zinc/07/89/16/168078916.db2.gz LANQECYSYOJERH-HWKANZROSA-N -1 0 196.158 1.164 50 0 ADAARM COC(=O)C(C)(C)CCC(=O)[O-] 22995910 168080466 /nfs/dbraw/zinc/08/04/66/168080466.db2.gz ZROBYBYCKVTNOI-UHFFFAOYSA-N -1 0 174.196 1.050 50 0 ADAARM COC(=O)C12CCC(C(=O)[O-])(CC1)C2 34144066 168082004 /nfs/dbraw/zinc/08/20/04/168082004.db2.gz KVIKABYOBCHKNX-UHFFFAOYSA-N -1 0 198.218 1.195 50 0 in-vitro ADAARM COC(=O)C1CC2(CC(C(=O)[O-])C2)C1 38866528 168083577 /nfs/dbraw/zinc/08/35/77/168083577.db2.gz NNVZYAFUSDVQII-UHFFFAOYSA-N -1 0 198.218 1.050 50 0 in-vitro ADAARM COC(=O)C1CCC(C(=O)[O-])CC1 1664314 168084246 /nfs/dbraw/zinc/08/42/46/168084246.db2.gz ZQJNPHCQABYENK-UHFFFAOYSA-N -1 0 186.207 1.050 50 0 in-vitro ADAARM COC(=O)C=C([O-])c1cccs1 2574194 168084564 /nfs/dbraw/zinc/08/45/64/168084564.db2.gz DNCOUBWXEBETIP-UHFFFAOYSA-N -1 0 184.216 1.494 50 0 ADAARM COC(=O)C=C([O-])c1ccc(C)o1 83274587 168084664 /nfs/dbraw/zinc/08/46/64/168084664.db2.gz AMMSGVGRQJTUNU-UHFFFAOYSA-N -1 0 182.175 1.334 50 0 ADAARM COC(=O)C=C([O-])c1ccccc1F 2574196 168084672 /nfs/dbraw/zinc/08/46/72/168084672.db2.gz HVFIYFIBZJWQAE-UHFFFAOYSA-N -1 0 196.177 1.572 50 0 ADAARM COC(=O)C=C([O-])c1ccccc1C 4269559 168084849 /nfs/dbraw/zinc/08/48/49/168084849.db2.gz JWIUIMDIPDFRDI-UHFFFAOYSA-N -1 0 192.214 1.741 50 0 ADAARM COC(=O)C=C([O-])c1ccc(C)cc1 1596878 168084860 /nfs/dbraw/zinc/08/48/60/168084860.db2.gz BIKPAXOCIFGWRJ-UHFFFAOYSA-N -1 0 192.214 1.741 50 0 ADAARM COC(=O)C=C([O-])c1ccsc1 38434448 168084871 /nfs/dbraw/zinc/08/48/71/168084871.db2.gz IOQWAOZFIOUSPY-UHFFFAOYSA-N -1 0 184.216 1.494 50 0 ADAARM COC(=O)C=C([O-])c1cccc(F)c1 2575872 168084989 /nfs/dbraw/zinc/08/49/89/168084989.db2.gz SMVCLVGDGBKTMN-UHFFFAOYSA-N -1 0 196.177 1.572 50 0 ADAARM COC(=O)C=C([O-])c1ccc(F)cc1 388677 168085280 /nfs/dbraw/zinc/08/52/80/168085280.db2.gz HGLVYXXPRSNKQN-UHFFFAOYSA-N -1 0 196.177 1.572 50 0 in-vitro ADAARM COC(=O)C=C([O-])c1ccco1 1583725 168085365 /nfs/dbraw/zinc/08/53/65/168085365.db2.gz YGTDKZHHEPVYGJ-UHFFFAOYSA-N -1 0 168.148 1.025 50 0 in-vitro ADAARM COC(=O)C=C([O-])c1cccc(C)c1 2575226 168085663 /nfs/dbraw/zinc/08/56/63/168085663.db2.gz OXXOTNVLAORSGM-UHFFFAOYSA-N -1 0 192.214 1.741 50 0 ADAARM COC(=O)CCCCCC(=O)[O-] 2389934 168085687 /nfs/dbraw/zinc/08/56/87/168085687.db2.gz YOLQOHRXBGFZED-UHFFFAOYSA-N -1 0 174.196 1.195 50 0 in-vitro ADAARM COC(=O)CCCCCCC(=O)[O-] 2504409 168085948 /nfs/dbraw/zinc/08/59/48/168085948.db2.gz KOVPXZDUVJGGFU-UHFFFAOYSA-N -1 0 188.223 1.585 50 0 biogenic,in-vitro ADAARM COC(=O)C=C([O-])c1ccc(O)cc1 2556860 168086004 /nfs/dbraw/zinc/08/60/04/168086004.db2.gz VZOFEVHSVUBEPH-UHFFFAOYSA-N -1 0 194.186 1.138 50 0 in-vitro ADAARM COC(=O)CC(C)(C)CC(=O)[O-] 32211367 168086024 /nfs/dbraw/zinc/08/60/24/168086024.db2.gz NXCIJRYHLFBLML-UHFFFAOYSA-N -1 0 174.196 1.050 50 0 in-vitro ADAARM COC(=O)C=C([O-])c1ccccc1 1600072 168086121 /nfs/dbraw/zinc/08/61/21/168086121.db2.gz WRGLZAJBHUOPFO-UHFFFAOYSA-N -1 0 178.187 1.432 50 0 in-vitro ADAARM COC(=O)CCC(C)(C)C(=O)[O-] 75564270 168086136 /nfs/dbraw/zinc/08/61/36/168086136.db2.gz JDEUSVRSVYHPPR-UHFFFAOYSA-N -1 0 174.196 1.050 50 0 in-vitro ADAARM COC(=O)Cc1ccc(C(=O)[O-])cc1 34161403 168096205 /nfs/dbraw/zinc/09/62/05/168096205.db2.gz LUFHLJPQDOKZKU-UHFFFAOYSA-N -1 0 194.186 1.100 50 0 in-vitro ADAARM COC(=O)Cc1cccc(C(=O)[O-])c1 75595565 168098976 /nfs/dbraw/zinc/09/89/76/168098976.db2.gz SGFXNNKRAMZCNF-UHFFFAOYSA-N -1 0 194.186 1.100 50 0 in-vitro ADAARM COC(=O)Cc1ccccc1C(=O)[O-] 333777 168099269 /nfs/dbraw/zinc/09/92/69/168099269.db2.gz UKPMFGARCZOXDI-UHFFFAOYSA-N -1 0 194.186 1.100 50 0 in-vitro ADAARM COC([O-])=NC(=O)OC(C)(C)C 2379606 168101910 /nfs/dbraw/zinc/10/19/10/168101910.db2.gz BPECCYFUJCNQOR-UHFFFAOYSA-N -1 0 175.184 1.278 50 0 in-vitro ADAARM COC(=O)[C@@H](C(=O)[O-])c1ccccc1 162560 168103166 /nfs/dbraw/zinc/10/31/66/168103166.db2.gz QBXKTDAUPNBKRD-MRVPVSSYSA-N -1 0 194.186 1.028 50 0 ADAARM COC(=O)C(C)=C([O-])c1ccccc1 5368187 168103556 /nfs/dbraw/zinc/10/35/56/168103556.db2.gz ZYGFNEGLHJHNOK-QMMMGPOBSA-N -1 0 192.214 1.678 50 0 in-vitro ADAARM COC(=O)Oc1ccc(C(=O)[O-])cc1 16189883 168103608 /nfs/dbraw/zinc/10/36/08/168103608.db2.gz FOQJFNDGCQAUCE-UHFFFAOYSA-N -1 0 196.158 1.530 50 0 ADAARM COC(=O)Nc1ccccc1C(=O)[O-] 45803 168103708 /nfs/dbraw/zinc/10/37/08/168103708.db2.gz VRBXNTUDJOJJDK-UHFFFAOYSA-N -1 0 195.174 1.563 50 0 in-vitro ADAARM COC(=O)C(C)=C([O-])c1cccs1 41209364 168103711 /nfs/dbraw/zinc/10/37/11/168103711.db2.gz RXPGQCZSLGRUDN-LURJTMIESA-N -1 0 198.243 1.740 50 0 ADAARM COC(=O)N=c1s[n-]nc1C 1392285 168103959 /nfs/dbraw/zinc/10/39/59/168103959.db2.gz GFBNSCPPTRWLFH-UHFFFAOYSA-N -1 0 173.197 1.025 50 0 ADAARM COC(=O)Nc1ccc(C(=O)[O-])cc1 3195664 168104328 /nfs/dbraw/zinc/10/43/28/168104328.db2.gz JSUHHMXMSAXTMY-UHFFFAOYSA-N -1 0 195.174 1.563 50 0 in-vitro ADAARM COC(=O)Nc1cccc(C(=O)[O-])c1 3195954 168104511 /nfs/dbraw/zinc/10/45/11/168104511.db2.gz RSYCKKXDNGADCU-UHFFFAOYSA-N -1 0 195.174 1.563 50 0 ADAARM COC(=O)[C@@H]1CC=CC[C@]1(C)C(=O)[O-] 43761988 168109439 /nfs/dbraw/zinc/10/94/39/168109439.db2.gz MMNSGOJNBHOGFN-XVKPBYJWSA-N -1 0 198.218 1.217 50 0 ADAARM COC(=O)[C@@H]1CCCC[C@@H]1C(=O)[O-] 401957 168110879 /nfs/dbraw/zinc/11/08/79/168110879.db2.gz BOVPVRGRPPYECC-NKWVEPMBSA-N -1 0 186.207 1.050 50 0 in-vitro ADAARM COC(=O)C1=C([O-])c2ccccc2C1 401387 168114467 /nfs/dbraw/zinc/11/44/67/168114467.db2.gz YBKCOFSJGXNOKP-SECBINFHSA-N -1 0 190.198 1.215 50 0 in-vitro ADAARM COC(=O)C(C)=C([O-])c1cccs1 41209366 168115183 /nfs/dbraw/zinc/11/51/83/168115183.db2.gz RXPGQCZSLGRUDN-ZCFIWIBFSA-N -1 0 198.243 1.740 50 0 ADAARM COC(=O)C(C)=C([O-])c1ccccc1 5370625 168115798 /nfs/dbraw/zinc/11/57/98/168115798.db2.gz ZYGFNEGLHJHNOK-MRVPVSSYSA-N -1 0 192.214 1.678 50 0 in-vitro ADAARM COC(=O)[C@H](C(=O)[O-])c1ccccc1 162558 168116275 /nfs/dbraw/zinc/11/62/75/168116275.db2.gz QBXKTDAUPNBKRD-QMMMGPOBSA-N -1 0 194.186 1.028 50 0 ADAARM COC(=O)[C@H](CC(=O)[O-])CC(C)C 2572890 168118320 /nfs/dbraw/zinc/11/83/20/168118320.db2.gz AJNNFMRCMKGYHA-ZETCQYMHSA-N -1 0 188.223 1.296 50 0 ADAARM COC(=O)[C@H]1CCCC[C@@H]1C(=O)[O-] 4829079 168121946 /nfs/dbraw/zinc/12/19/46/168121946.db2.gz BOVPVRGRPPYECC-BQBZGAKWSA-N -1 0 186.207 1.050 50 0 in-vitro ADAARM COC(=O)[C@H]1CCCC[C@H]1C(=O)[O-] 401954 168121999 /nfs/dbraw/zinc/12/19/99/168121999.db2.gz BOVPVRGRPPYECC-RQJHMYQMSA-N -1 0 186.207 1.050 50 0 in-vitro ADAARM COC(=O)C1=C([O-])c2ccccc2C1 401386 168122627 /nfs/dbraw/zinc/12/26/27/168122627.db2.gz YBKCOFSJGXNOKP-VIFPVBQESA-N -1 0 190.198 1.215 50 0 in-vitro ADAARM COC(=O)c1cc(C(=O)[O-])ccc1C 2507125 168125956 /nfs/dbraw/zinc/12/59/56/168125956.db2.gz FLYZXCACBSFFHE-UHFFFAOYSA-N -1 0 194.186 1.480 50 0 in-vitro ADAARM COC(=O)c1cc(C)cc(C(=O)[O-])c1 4362888 168126270 /nfs/dbraw/zinc/12/62/70/168126270.db2.gz DJSIZJKPKTXMII-UHFFFAOYSA-N -1 0 194.186 1.480 50 0 in-vitro ADAARM COC(=O)c1c(F)cc([O-])cc1F 47202342 168126909 /nfs/dbraw/zinc/12/69/09/168126909.db2.gz ZPVGRBTXDTZVIG-UHFFFAOYSA-N -1 0 188.129 1.457 50 0 in-vitro ADAARM COC(=O)c1cc(F)cc(C(=O)[O-])c1 14984997 168128564 /nfs/dbraw/zinc/12/85/64/168128564.db2.gz SFUQWJIUIYAPDJ-UHFFFAOYSA-N -1 0 198.149 1.311 50 0 in-vitro ADAARM COC(=O)c1cc(F)c([O-])c(F)c1 72188028 168129312 /nfs/dbraw/zinc/12/93/12/168129312.db2.gz GNFQIZAZPRYIFJ-UHFFFAOYSA-N -1 0 188.129 1.457 50 0 in-vitro ADAARM COC(=O)c1ccc(C(=O)[O-])c(F)c1 77020730 168129765 /nfs/dbraw/zinc/12/97/65/168129765.db2.gz XRXCBKITDLPTEF-UHFFFAOYSA-N -1 0 198.149 1.311 50 0 in-vitro ADAARM COC(=O)c1ccc(C(=O)[O-])cc1C 60007921 168130112 /nfs/dbraw/zinc/13/01/12/168130112.db2.gz HFCRSABBNBNZNG-UHFFFAOYSA-N -1 0 194.186 1.480 50 0 in-vitro ADAARM COC(=O)c1ccc(C(=O)[O-])c(C)c1 91305379 168130530 /nfs/dbraw/zinc/13/05/30/168130530.db2.gz ZQKSVHOYMATPAD-UHFFFAOYSA-N -1 0 194.186 1.480 50 0 in-vitro ADAARM COC(=O)c1ccc(/C=C/C(=O)[O-])o1 36970821 168130690 /nfs/dbraw/zinc/13/06/90/168130690.db2.gz BZKWUIBIOLDKDG-HWKANZROSA-N -1 0 196.158 1.164 50 0 ADAARM COC(=O)c1ccc(C(=O)[O-])cc1 163686 168130762 /nfs/dbraw/zinc/13/07/62/168130762.db2.gz REIDAMBAPLIATC-UHFFFAOYSA-N -1 0 180.159 1.171 50 0 ADAARM COC(=O)c1ccc(C(=O)[O-])cc1F 83254815 168130919 /nfs/dbraw/zinc/13/09/19/168130919.db2.gz BHCZVQVKEQQOAN-UHFFFAOYSA-N -1 0 198.149 1.311 50 0 in-vitro ADAARM COC(=O)c1ccc(C)c(C(=O)[O-])c1 75852203 168130927 /nfs/dbraw/zinc/13/09/27/168130927.db2.gz RDMBGNNRUNYSOP-UHFFFAOYSA-N -1 0 194.186 1.480 50 0 ADAARM COC(=O)c1ccc(C(=O)[O-])s1 333196 168131249 /nfs/dbraw/zinc/13/12/49/168131249.db2.gz HYHZGBOWRWIEGW-UHFFFAOYSA-N -1 0 186.188 1.233 50 0 in-vitro ADAARM COC(=O)c1cc2ccoc2[n-]1 44491568 168131290 /nfs/dbraw/zinc/13/12/90/168131290.db2.gz DIXOWBBVDPNRHQ-UHFFFAOYSA-N -1 0 165.148 1.548 50 0 in-vitro ADAARM COC(=O)c1ccc(CC(=O)[O-])cc1 34480441 168131409 /nfs/dbraw/zinc/13/14/09/168131409.db2.gz TXZVCDJZNRCDKW-UHFFFAOYSA-N -1 0 194.186 1.100 50 0 in-vitro ADAARM COC(=O)c1ccc(N)c([S-])c1 39256739 168132370 /nfs/dbraw/zinc/13/23/70/168132370.db2.gz TZOXONDFYYCPHO-UHFFFAOYSA-N -1 0 183.232 1.344 50 0 ADAARM COC(=O)c1ccc([O-])c(F)c1F 47202334 168132672 /nfs/dbraw/zinc/13/26/72/168132672.db2.gz ZHLFIRVEFRQYRB-UHFFFAOYSA-N -1 0 188.129 1.457 50 0 in-vitro ADAARM COC(=O)c1ccc(F)c([O-])c1F 47202338 168132767 /nfs/dbraw/zinc/13/27/67/168132767.db2.gz IASILBBAKSGQJC-UHFFFAOYSA-N -1 0 188.129 1.457 50 0 in-vitro ADAARM COC(=O)c1ccc([S-])cc1 1672536 168133029 /nfs/dbraw/zinc/13/30/29/168133029.db2.gz BTZOMWXSWVOOHG-UHFFFAOYSA-N -1 0 168.217 1.762 50 0 in-vitro ADAARM COC(=O)c1ccc([O-])c(Cl)c1 1746319 168133164 /nfs/dbraw/zinc/13/31/64/168133164.db2.gz ZSBIMTDWIGWJPW-UHFFFAOYSA-N -1 0 186.594 1.832 50 0 ADAARM COC(=O)c1ccccc1[S-] 389704 168133813 /nfs/dbraw/zinc/13/38/13/168133813.db2.gz BAQGCWNPCFABAY-UHFFFAOYSA-N -1 0 168.217 1.762 50 0 in-vitro ADAARM COC(=O)c1cccc([S-])c1 2389595 168133840 /nfs/dbraw/zinc/13/38/40/168133840.db2.gz SRGOMBXXNIVIPR-UHFFFAOYSA-N -1 0 168.217 1.762 50 0 in-vitro ADAARM COC(=O)c1cccc(C(=O)[O-])c1F 35050606 168133960 /nfs/dbraw/zinc/13/39/60/168133960.db2.gz GHBSBSSHCNIRTB-UHFFFAOYSA-N -1 0 198.149 1.311 50 0 in-vitro ADAARM COC(=O)c1ccccc1C(=O)[O-] 391887 168133977 /nfs/dbraw/zinc/13/39/77/168133977.db2.gz FNJSWIPFHMKRAT-UHFFFAOYSA-N -1 0 180.159 1.171 50 0 biogenic,in-man ADAARM COC(=O)c1cccc(CC(=O)[O-])c1 34161408 168134253 /nfs/dbraw/zinc/13/42/53/168134253.db2.gz DLWWJGQWXNOQCE-UHFFFAOYSA-N -1 0 194.186 1.100 50 0 in-vitro ADAARM COC(=O)c1cccc(C(=O)[O-])c1 404191 168134332 /nfs/dbraw/zinc/13/43/32/168134332.db2.gz WMZNGTSLFSJHMZ-UHFFFAOYSA-N -1 0 180.159 1.171 50 0 ADAARM COC(=O)c1ccccc1CC(=O)[O-] 32170880 168134784 /nfs/dbraw/zinc/13/47/84/168134784.db2.gz UFUWTDVWSUXJEH-UHFFFAOYSA-N -1 0 194.186 1.100 50 0 in-vitro ADAARM COC(=O)c1cnc(Cl)c([O-])c1 66327908 168135269 /nfs/dbraw/zinc/13/52/69/168135269.db2.gz ZDIHYBCAMKQMID-UHFFFAOYSA-N -1 0 187.582 1.227 50 0 in-vitro ADAARM COC(=O)c1ncc([O-])cc1Cl 75761040 168137586 /nfs/dbraw/zinc/13/75/86/168137586.db2.gz RXNSZEHWKPGCGM-UHFFFAOYSA-N -1 0 187.582 1.227 50 0 in-vitro ADAARM COC(=O)c1cscc1C(=O)[O-] 34183805 168137996 /nfs/dbraw/zinc/13/79/96/168137996.db2.gz CLHYGZGCRAMYSW-UHFFFAOYSA-N -1 0 186.188 1.233 50 0 in-vitro ADAARM COC(=O)c1oc2cccnc2c1[O-] 100409620 168138711 /nfs/dbraw/zinc/13/87/11/168138711.db2.gz BIMSZOTZTGCYEO-UHFFFAOYSA-N -1 0 193.158 1.320 50 0 ADAARM COC(=O)c1oc2ccccc2c1[O-] 100062563 168139184 /nfs/dbraw/zinc/13/91/84/168139184.db2.gz HOWXDNGXHMYIIK-UHFFFAOYSA-N -1 0 192.170 1.925 50 0 ADAARM COC(=O)c1sccc1C(=O)[O-] 34183803 168139397 /nfs/dbraw/zinc/13/93/97/168139397.db2.gz XLKOQFSMGITOGW-UHFFFAOYSA-N -1 0 186.188 1.233 50 0 ADAARM COC(OC)c1ccc(C(=O)[O-])cc1 43502601 168142652 /nfs/dbraw/zinc/14/26/52/168142652.db2.gz ONEJCELGMOSPNT-UHFFFAOYSA-N -1 0 196.202 1.676 50 0 ADAARM COC12CCC(C(=O)[O-])(CC1)CC2 75576519 168144291 /nfs/dbraw/zinc/14/42/91/168144291.db2.gz DLBDAPLFRGILPT-UHFFFAOYSA-N -1 0 184.235 1.810 50 0 in-vitro ADAARM COC1(CC(=O)[O-])CCC1 95740497 168144432 /nfs/dbraw/zinc/14/44/32/168144432.db2.gz VXTNKQXAIZLXRP-UHFFFAOYSA-N -1 0 144.170 1.030 50 0 in-vitro ADAARM COC1CCC([C@@H](F)C(=O)[O-])CC1 98095591 168145152 /nfs/dbraw/zinc/14/51/52/168145152.db2.gz FEYMORGLFBIPBF-KAVNDROISA-N -1 0 190.214 1.614 50 0 in-vitro ADAARM COC1CCC(C)(C(=O)[O-])CC1 96300619 168145720 /nfs/dbraw/zinc/14/57/20/168145720.db2.gz SGLPKMBIHAOCST-UHFFFAOYSA-N -1 0 172.224 1.666 50 0 in-vitro ADAARM COC1CCC([C@H](F)C(=O)[O-])CC1 98095590 168145743 /nfs/dbraw/zinc/14/57/43/168145743.db2.gz FEYMORGLFBIPBF-RRQHEKLDSA-N -1 0 190.214 1.614 50 0 in-vitro ADAARM COC1CCC(C(=O)[O-])CC1 155917 168146567 /nfs/dbraw/zinc/14/65/67/168146567.db2.gz WKILSRYNRQGRMA-UHFFFAOYSA-N -1 0 158.197 1.276 50 0 in-vitro ADAARM COCC(C)(C)CC(=O)[O-] 87924318 168150036 /nfs/dbraw/zinc/15/00/36/168150036.db2.gz KWXQKCVHMRCPOJ-UHFFFAOYSA-N -1 0 146.186 1.134 50 0 ADAARM COCC(=O)Nc1ccccc1[S-] 4666426 168150421 /nfs/dbraw/zinc/15/04/21/168150421.db2.gz GHJXDZLTZIQMTA-UHFFFAOYSA-N -1 0 197.259 1.560 50 0 ADAARM COCC1(C(=O)[O-])CCCC1 39066781 168150779 /nfs/dbraw/zinc/15/07/79/168150779.db2.gz IXJNFLDKFVCUAN-UHFFFAOYSA-N -1 0 158.197 1.278 50 0 in-vitro ADAARM COCC1(C(=O)[O-])CCCCC1 62498578 168151240 /nfs/dbraw/zinc/15/12/40/168151240.db2.gz OLRBFBRCLMFLBD-UHFFFAOYSA-N -1 0 172.224 1.668 50 0 in-vitro ADAARM COCCCCCC(=O)[O-] 19091104 168151755 /nfs/dbraw/zinc/15/17/55/168151755.db2.gz WUZBGMQIKXKYMX-UHFFFAOYSA-N -1 0 146.186 1.278 50 0 in-vitro ADAARM COCCC(C)(C)C(=O)[O-] 54631485 168152210 /nfs/dbraw/zinc/15/22/10/168152210.db2.gz UPLYSUSXVBONEP-UHFFFAOYSA-N -1 0 146.186 1.134 50 0 in-vitro ADAARM COCCC1(C(=O)[O-])CCCC1 54632528 168152943 /nfs/dbraw/zinc/15/29/43/168152943.db2.gz LOKFPRJORFMFNY-UHFFFAOYSA-N -1 0 172.224 1.668 50 0 in-vitro ADAARM COCCC1(C(=O)[O-])CCC1 75772356 168152958 /nfs/dbraw/zinc/15/29/58/168152958.db2.gz NJUQWVXKMXQFQD-UHFFFAOYSA-N -1 0 158.197 1.278 50 0 in-vitro ADAARM COCCC[C@@H](C)C(=O)[O-] 1641741 168157933 /nfs/dbraw/zinc/15/79/33/168157933.db2.gz JFQGISMJXLOOCI-ZCFIWIBFSA-N -1 0 146.186 1.134 50 0 in-vitro ADAARM COCCC[C@H](C)C(=O)[O-] 2048738 168158576 /nfs/dbraw/zinc/15/85/76/168158576.db2.gz JFQGISMJXLOOCI-LURJTMIESA-N -1 0 146.186 1.134 50 0 in-vitro ADAARM COCCNc1ccc(C(=O)[O-])cc1 50123424 168168465 /nfs/dbraw/zinc/16/84/65/168168465.db2.gz JOFVUQRVNSRCBZ-UHFFFAOYSA-N -1 0 195.218 1.443 50 0 in-vitro ADAARM COCCOc1ccccc1C(=O)[O-] 12403760 168170863 /nfs/dbraw/zinc/17/08/63/168170863.db2.gz LRIXKEQGKQFQAO-UHFFFAOYSA-N -1 0 196.202 1.410 50 0 in-vitro ADAARM COCCOc1cccc(C(=O)[O-])c1 15014293 168170960 /nfs/dbraw/zinc/17/09/60/168170960.db2.gz ZDBKQHIFUZABMJ-UHFFFAOYSA-N -1 0 196.202 1.410 50 0 in-vitro ADAARM COCCOc1ccc(C(=O)[O-])cc1 6678452 168171777 /nfs/dbraw/zinc/17/17/77/168171777.db2.gz YBICPDGCVIUHNA-UHFFFAOYSA-N -1 0 196.202 1.410 50 0 in-vitro ADAARM COCC[C@H](C(=O)[O-])c1cccnc1 38540354 168173236 /nfs/dbraw/zinc/17/32/36/168173236.db2.gz PWPICIOUOYYYHG-VIFPVBQESA-N -1 0 195.218 1.286 50 0 in-vitro ADAARM COCC[C@@H](C(=O)[O-])c1cccnc1 38540356 168174079 /nfs/dbraw/zinc/17/40/79/168174079.db2.gz PWPICIOUOYYYHG-SECBINFHSA-N -1 0 195.218 1.286 50 0 in-vitro ADAARM COCCn1c(C)cc(C(=O)[O-])c1C 22221749 168176258 /nfs/dbraw/zinc/17/62/58/168176258.db2.gz FWVAXENAXYFLMB-UHFFFAOYSA-N -1 0 197.234 1.450 50 0 in-vitro ADAARM COCOc1ccc(C(=O)[O-])cc1 14443495 168178441 /nfs/dbraw/zinc/17/84/41/168178441.db2.gz XIFRBTZCMICRPL-UHFFFAOYSA-N -1 0 182.175 1.368 50 0 in-vitro ADAARM COC[C@@H](C)n1cc(C(=O)[O-])c(C)n1 70706697 168183298 /nfs/dbraw/zinc/18/32/98/168183298.db2.gz LOCZDXNZJXUXIR-ZCFIWIBFSA-N -1 0 198.222 1.097 50 0 in-vitro ADAARM COC[C@H](C)n1cc(C(=O)[O-])c(C)n1 70706694 168189013 /nfs/dbraw/zinc/18/90/13/168189013.db2.gz LOCZDXNZJXUXIR-LURJTMIESA-N -1 0 198.222 1.097 50 0 in-vitro ADAARM COCc1cc(C(=O)[O-])c(C)o1 35117120 168192240 /nfs/dbraw/zinc/19/22/40/168192240.db2.gz KBAKQVQWLHAHDH-UHFFFAOYSA-N -1 0 170.164 1.433 50 0 in-vitro ADAARM COCc1cc(C(C)=O)ccc1[O-] 3276907 168192620 /nfs/dbraw/zinc/19/26/20/168192620.db2.gz PSPFTUWBSJMLIV-UHFFFAOYSA-N -1 0 180.203 1.741 50 0 in-vitro ADAARM COCc1cc(C(=O)[O-])ccc1OC 2584893 168193611 /nfs/dbraw/zinc/19/36/11/168193611.db2.gz DTOPJIXIDQXANP-UHFFFAOYSA-N -1 0 196.202 1.540 50 0 in-vitro ADAARM COCc1cc(C(=O)[O-])cs1 206152868 168193635 /nfs/dbraw/zinc/19/36/35/168193635.db2.gz NCIOVMSAHCWJRO-UHFFFAOYSA-N -1 0 172.205 1.593 50 0 ADAARM COCc1ccoc1C(=O)[O-] 36926486 168194526 /nfs/dbraw/zinc/19/45/26/168194526.db2.gz VVXDFYPDSVBKDV-UHFFFAOYSA-N -1 0 156.137 1.124 50 0 ADAARM COCc1ccc(C(=O)[O-])s1 307337 168194589 /nfs/dbraw/zinc/19/45/89/168194589.db2.gz RYFSRJFRRLRADM-UHFFFAOYSA-N -1 0 172.205 1.593 50 0 in-vitro ADAARM COCc1ccsc1C(=O)[O-] 38885925 168194674 /nfs/dbraw/zinc/19/46/74/168194674.db2.gz VTPSECJXISSDQS-UHFFFAOYSA-N -1 0 172.205 1.593 50 0 in-vitro ADAARM COCc1ccc(C(=O)[O-])cc1F 62759116 168194688 /nfs/dbraw/zinc/19/46/88/168194688.db2.gz RTMKJBUFKULHHT-UHFFFAOYSA-N -1 0 184.166 1.670 50 0 ADAARM COCc1ccccc1C(=O)[O-] 12480938 168194779 /nfs/dbraw/zinc/19/47/79/168194779.db2.gz SZBJAHPVWKIPIU-UHFFFAOYSA-N -1 0 166.176 1.531 50 0 in-vitro ADAARM COCc1csc(C(=O)[O-])c1 20442299 168194964 /nfs/dbraw/zinc/19/49/64/168194964.db2.gz DXFUEEMJYGBLKZ-UHFFFAOYSA-N -1 0 172.205 1.593 50 0 in-vitro ADAARM COCc1ccccc1CC(=O)[O-] 83822723 168195040 /nfs/dbraw/zinc/19/50/40/168195040.db2.gz RVGCWIAHFCLYII-UHFFFAOYSA-N -1 0 180.203 1.460 50 0 in-vitro ADAARM COCc1cccc(CC(=O)[O-])c1 83822790 168195069 /nfs/dbraw/zinc/19/50/69/168195069.db2.gz WVAGPNRMUXCPSH-UHFFFAOYSA-N -1 0 180.203 1.460 50 0 in-vitro ADAARM COCc1ccc(C(=O)[O-])cc1OC 34318371 168195078 /nfs/dbraw/zinc/19/50/78/168195078.db2.gz RJPSCKDGMMHUIK-UHFFFAOYSA-N -1 0 196.202 1.540 50 0 ADAARM COCc1ccc(C(=O)[O-])o1 863718 168195176 /nfs/dbraw/zinc/19/51/76/168195176.db2.gz HUUCEXDTXVRYMK-UHFFFAOYSA-N -1 0 156.137 1.124 50 0 in-vitro ADAARM COCc1ccc(C(=O)[O-])cc1 1745650 168195207 /nfs/dbraw/zinc/19/52/07/168195207.db2.gz OORFINRYBCDBEN-UHFFFAOYSA-N -1 0 166.176 1.531 50 0 in-vitro ADAARM COCc1cccc(C(=O)[O-])c1 4206416 168195451 /nfs/dbraw/zinc/19/54/51/168195451.db2.gz ZPBMOTGPFVLBMN-UHFFFAOYSA-N -1 0 166.176 1.531 50 0 in-vitro ADAARM COCc1ccc(CC(=O)[O-])cc1 12359777 168195485 /nfs/dbraw/zinc/19/54/85/168195485.db2.gz UBICBXUVKYZJTD-UHFFFAOYSA-N -1 0 180.203 1.460 50 0 in-vitro ADAARM COCc1nc(C)c(C(=O)[O-])s1 36155936 168197079 /nfs/dbraw/zinc/19/70/79/168197079.db2.gz DSRGXKZFDRMHKN-UHFFFAOYSA-N -1 0 187.220 1.296 50 0 in-vitro ADAARM CO[C@@H](CC(C)C)C(=O)[O-] 96585179 168204438 /nfs/dbraw/zinc/20/44/38/168204438.db2.gz MJHYCHHBCQHJNB-LURJTMIESA-N -1 0 146.186 1.132 50 0 ADAARM CO[C@@H](C)c1nc(C(=O)[O-])cs1 74942169 168204457 /nfs/dbraw/zinc/20/44/57/168204457.db2.gz PWLBVWDXWWBOAW-BYPYZUCNSA-N -1 0 187.220 1.549 50 0 in-vitro ADAARM CO[C@@H](C)c1ncc(C(=O)[O-])s1 74942103 168204629 /nfs/dbraw/zinc/20/46/29/168204629.db2.gz MCGPYPCNQMMCHY-BYPYZUCNSA-N -1 0 187.220 1.549 50 0 in-vitro ADAARM CO[C@@H](Cc1ccc(F)cc1)C(=O)[O-] 219639143 168204712 /nfs/dbraw/zinc/20/47/12/168204712.db2.gz AAGMEAPWJXLMDI-VIFPVBQESA-N -1 0 198.193 1.468 50 0 in-vitro ADAARM CO[C@@H](C)c1nc(C(=O)[O-])co1 96528749 168204713 /nfs/dbraw/zinc/20/47/13/168204713.db2.gz BAXWGKRXQHAEMH-BYPYZUCNSA-N -1 0 171.152 1.080 50 0 ADAARM CO[C@@H](Cc1ccccc1)C(=O)[O-] 34278684 168205062 /nfs/dbraw/zinc/20/50/62/168205062.db2.gz VOAUBXLCHZVCPI-VIFPVBQESA-N -1 0 180.203 1.329 50 0 biogenic,in-vitro ADAARM CO[C@@H]1CCC[C@H](CC(=O)[O-])C1 75562751 168205720 /nfs/dbraw/zinc/20/57/20/168205720.db2.gz MYLWVYKTJDCPBI-JGVFFNPUSA-N -1 0 172.224 1.666 50 0 in-vitro ADAARM CO[C@@H]1CCCC[C@@H]1C(=O)[O-] 62759124 168205803 /nfs/dbraw/zinc/20/58/03/168205803.db2.gz QOHPGWDUUQCBAG-NKWVEPMBSA-N -1 0 158.197 1.276 50 0 in-vitro ADAARM CO[C@@H]1CCC[C@H](C(=O)[O-])C1 389559 168206503 /nfs/dbraw/zinc/20/65/03/168206503.db2.gz KAWNRNMMEKTYGM-NKWVEPMBSA-N -1 0 158.197 1.276 50 0 in-vitro ADAARM CO[C@@H]1CCC[C@@H](CC(=O)[O-])C1 75562755 168206542 /nfs/dbraw/zinc/20/65/42/168206542.db2.gz MYLWVYKTJDCPBI-HTQZYQBOSA-N -1 0 172.224 1.666 50 0 in-vitro ADAARM CO[C@@H]1CCCC[C@H]1C(=O)[O-] 62759126 168206708 /nfs/dbraw/zinc/20/67/08/168206708.db2.gz QOHPGWDUUQCBAG-RNFRBKRXSA-N -1 0 158.197 1.276 50 0 in-vitro ADAARM CO[C@@H]1CCC[C@@H](C(=O)[O-])C1 4529593 168206820 /nfs/dbraw/zinc/20/68/20/168206820.db2.gz KAWNRNMMEKTYGM-RNFRBKRXSA-N -1 0 158.197 1.276 50 0 in-vitro ADAARM CO[C@@H]1C[C@@H](C)SC(=S)[N-]1 4555290 168210555 /nfs/dbraw/zinc/21/05/55/168210555.db2.gz AMXBQGMKLKWSLI-RFZPGFLSSA-N -1 0 177.294 1.359 50 0 ADAARM CO[C@@]1(C)CCSC(=S)[N-]1 4555294 168211934 /nfs/dbraw/zinc/21/19/34/168211934.db2.gz JPKPPHAAZOMEAK-LURJTMIESA-N -1 0 177.294 1.360 50 0 ADAARM CO[C@H](C(=O)[O-])c1ccc(O)cc1 95829380 168212158 /nfs/dbraw/zinc/21/21/58/168212158.db2.gz UHWCKIPLXDQZMD-QMMMGPOBSA-N -1 0 182.175 1.164 50 0 in-vitro ADAARM CO[C@H](C(=O)[O-])c1ccccc1 156675 168212276 /nfs/dbraw/zinc/21/22/76/168212276.db2.gz DIWVBIXQCNRCFE-QMMMGPOBSA-N -1 0 166.176 1.459 50 0 biogenic,in-vitro ADAARM CO[C@H](C(=O)[O-])c1ccccc1O 75575842 168212289 /nfs/dbraw/zinc/21/22/89/168212289.db2.gz MMBRQEDFVLANNZ-QMMMGPOBSA-N -1 0 182.175 1.164 50 0 in-vitro ADAARM CO[C@@](C)(C(=O)[O-])c1ccccc1F 41922955 168212414 /nfs/dbraw/zinc/21/24/14/168212414.db2.gz LUVSDPOJUUVAES-SNVBAGLBSA-N -1 0 198.193 1.772 50 0 in-vitro ADAARM CO[C@@](C)(C(=O)[O-])c1ccccc1 393409 168212443 /nfs/dbraw/zinc/21/24/43/168212443.db2.gz PGVVKQANLPHXOW-SNVBAGLBSA-N -1 0 180.203 1.633 50 0 in-vitro ADAARM CO[C@H](C)c1ncc(C(=O)[O-])s1 74942105 168213353 /nfs/dbraw/zinc/21/33/53/168213353.db2.gz MCGPYPCNQMMCHY-SCSAIBSYSA-N -1 0 187.220 1.549 50 0 in-vitro ADAARM CO[C@H](C)c1nc(C(=O)[O-])co1 96528751 168213751 /nfs/dbraw/zinc/21/37/51/168213751.db2.gz BAXWGKRXQHAEMH-SCSAIBSYSA-N -1 0 171.152 1.080 50 0 ADAARM CO[C@H](CC(C)C)C(=O)[O-] 96585180 168213762 /nfs/dbraw/zinc/21/37/62/168213762.db2.gz MJHYCHHBCQHJNB-ZCFIWIBFSA-N -1 0 146.186 1.132 50 0 ADAARM CO[C@H](C)c1nc(C(=O)[O-])cs1 74942170 168213960 /nfs/dbraw/zinc/21/39/60/168213960.db2.gz PWLBVWDXWWBOAW-SCSAIBSYSA-N -1 0 187.220 1.549 50 0 in-vitro ADAARM CO[C@H]1CCCC[C@@H]1C(=O)[O-] 62759125 168214774 /nfs/dbraw/zinc/21/47/74/168214774.db2.gz QOHPGWDUUQCBAG-BQBZGAKWSA-N -1 0 158.197 1.276 50 0 in-vitro ADAARM CO[C@H]1CCCC[C@H]1C(=O)[O-] 59860836 168214985 /nfs/dbraw/zinc/21/49/85/168214985.db2.gz QOHPGWDUUQCBAG-RQJHMYQMSA-N -1 0 158.197 1.276 50 0 in-vitro ADAARM CO[C@H](Cc1ccc(F)cc1)C(=O)[O-] 219639210 168215278 /nfs/dbraw/zinc/21/52/78/168215278.db2.gz AAGMEAPWJXLMDI-SECBINFHSA-N -1 0 198.193 1.468 50 0 in-vitro ADAARM CO[C@H](Cc1ccccc1)C(=O)[O-] 34278685 168215937 /nfs/dbraw/zinc/21/59/37/168215937.db2.gz VOAUBXLCHZVCPI-SECBINFHSA-N -1 0 180.203 1.329 50 0 biogenic,in-vitro ADAARM CO[C@H]1CCC[C@H](C(=O)[O-])C1 389558 168216920 /nfs/dbraw/zinc/21/69/20/168216920.db2.gz KAWNRNMMEKTYGM-BQBZGAKWSA-N -1 0 158.197 1.276 50 0 in-vitro ADAARM CO[C@H]1CCC[C@@H](C(=O)[O-])C1 4529594 168217119 /nfs/dbraw/zinc/21/71/19/168217119.db2.gz KAWNRNMMEKTYGM-RQJHMYQMSA-N -1 0 158.197 1.276 50 0 in-vitro ADAARM CO[C@H]1CCC[C@H](CC(=O)[O-])C1 75562753 168217710 /nfs/dbraw/zinc/21/77/10/168217710.db2.gz MYLWVYKTJDCPBI-YUMQZZPRSA-N -1 0 172.224 1.666 50 0 in-vitro ADAARM CO[C@H]1CCC[C@@H](CC(=O)[O-])C1 75562757 168217888 /nfs/dbraw/zinc/21/78/88/168217888.db2.gz MYLWVYKTJDCPBI-SFYZADRCSA-N -1 0 172.224 1.666 50 0 in-vitro ADAARM CO[C@H]1C[C@@H](C)SC(=S)[N-]1 4555288 168219400 /nfs/dbraw/zinc/21/94/00/168219400.db2.gz AMXBQGMKLKWSLI-UHNVWZDZSA-N -1 0 177.294 1.359 50 0 ADAARM CO[C@]1(C)CCSC(=S)[N-]1 4555295 168221958 /nfs/dbraw/zinc/22/19/58/168221958.db2.gz JPKPPHAAZOMEAK-ZCFIWIBFSA-N -1 0 177.294 1.360 50 0 ADAARM CO[C@](C)(C(=O)[O-])c1ccccc1F 41922957 168222173 /nfs/dbraw/zinc/22/21/73/168222173.db2.gz LUVSDPOJUUVAES-JTQLQIEISA-N -1 0 198.193 1.772 50 0 in-vitro ADAARM CO[C@](C)(C(=O)[O-])c1ccccc1 393410 168222575 /nfs/dbraw/zinc/22/25/75/168222575.db2.gz PGVVKQANLPHXOW-JTQLQIEISA-N -1 0 180.203 1.633 50 0 in-vitro ADAARM COc1c(C(=O)[O-])ccc(F)c1F 2586042 168223123 /nfs/dbraw/zinc/22/31/23/168223123.db2.gz BGBIVLWLYHILBQ-UHFFFAOYSA-N -1 0 188.129 1.672 50 0 in-vitro ADAARM COc1c(C)cnc(C(=O)[O-])c1C 34380806 168223393 /nfs/dbraw/zinc/22/33/93/168223393.db2.gz YURTZWSYMDBSIA-UHFFFAOYSA-N -1 0 181.191 1.405 50 0 ADAARM COc1c(C)cccc1CC(=O)[O-] 82396727 168223526 /nfs/dbraw/zinc/22/35/26/168223526.db2.gz CJIAAQDWCIGNJS-UHFFFAOYSA-N -1 0 180.203 1.631 50 0 ADAARM COc1c(C)csc1C(=O)[O-] 20329060 168223743 /nfs/dbraw/zinc/22/37/43/168223743.db2.gz UQXXEJYOFLKCHS-UHFFFAOYSA-N -1 0 172.205 1.763 50 0 in-vitro ADAARM COc1c(C)cccc1C(=O)[O-] 556359 168224283 /nfs/dbraw/zinc/22/42/83/168224283.db2.gz KISMEIDIHLMTCQ-UHFFFAOYSA-N -1 0 166.176 1.702 50 0 in-vitro ADAARM COc1c(C)cc(CC(=O)[O-])cc1C 3750747 168224435 /nfs/dbraw/zinc/22/44/35/168224435.db2.gz MSFCUVPXQKJUPH-UHFFFAOYSA-N -1 0 194.230 1.939 50 0 ADAARM COc1c(F)cccc1CC(=O)[O-] 38529734 168224681 /nfs/dbraw/zinc/22/46/81/168224681.db2.gz IWXZLDFRMHPZRQ-UHFFFAOYSA-N -1 0 184.166 1.461 50 0 ADAARM COc1c(F)cc(C(=O)[O-])cc1F 2572866 168224906 /nfs/dbraw/zinc/22/49/06/168224906.db2.gz YOWQTTYAQQPSHM-UHFFFAOYSA-N -1 0 188.129 1.672 50 0 in-vitro ADAARM COc1c(F)cc(F)cc1C(=O)[O-] 12359176 168225336 /nfs/dbraw/zinc/22/53/36/168225336.db2.gz MEVHLVDNBMQMNH-UHFFFAOYSA-N -1 0 188.129 1.672 50 0 in-vitro ADAARM COc1c(F)ccc(F)c1C(=O)[O-] 16158098 168225476 /nfs/dbraw/zinc/22/54/76/168225476.db2.gz LFXJCALGZMNDHA-UHFFFAOYSA-N -1 0 188.129 1.672 50 0 in-vitro ADAARM COc1c(F)cccc1C(=O)[O-] 2571505 168225479 /nfs/dbraw/zinc/22/54/79/168225479.db2.gz MEOOXZGGYVXUSG-UHFFFAOYSA-N -1 0 170.139 1.533 50 0 in-vitro ADAARM COc1c(Cl)ccnc1C(=O)[O-] 85344966 168225631 /nfs/dbraw/zinc/22/56/31/168225631.db2.gz HRIXILRILGXVGH-UHFFFAOYSA-N -1 0 187.582 1.442 50 0 in-vitro ADAARM COc1c(F)ccc(C(=O)[O-])c1N 51951633 168225666 /nfs/dbraw/zinc/22/56/66/168225666.db2.gz GDMDGZTWBKBRRA-UHFFFAOYSA-N -1 0 185.154 1.115 50 0 ADAARM COc1c([O-])c2ccccc2[nH]c1=O 264599 168225773 /nfs/dbraw/zinc/22/57/73/168225773.db2.gz RWEKAFBWZRTGBL-UHFFFAOYSA-N -1 0 191.186 1.242 50 0 ADAARM COc1c(F)ccc(C(=O)[O-])c1F 2579307 168225831 /nfs/dbraw/zinc/22/58/31/168225831.db2.gz KWLIGHXPUYUTBH-UHFFFAOYSA-N -1 0 188.129 1.672 50 0 in-vitro ADAARM COc1c(F)cccc1/C=C/C(=O)[O-] 71867265 168226105 /nfs/dbraw/zinc/22/61/05/168226105.db2.gz FMYBYMHWQVOYKV-AATRIKPKSA-N -1 0 196.177 1.932 50 0 ADAARM COc1c(F)cccc1CCC(=O)[O-] 71867268 168226148 /nfs/dbraw/zinc/22/61/48/168226148.db2.gz JFYYVXMSIGWFHZ-UHFFFAOYSA-N -1 0 198.193 1.852 50 0 ADAARM COc1c(O)cccc1C(=O)[O-] 2513709 168226404 /nfs/dbraw/zinc/22/64/04/168226404.db2.gz DSMHCSBCMFQGAZ-UHFFFAOYSA-N -1 0 168.148 1.099 50 0 in-vitro ADAARM COc1cc(/C=C/C(=O)[O-])ccc1F 2504933 168226507 /nfs/dbraw/zinc/22/65/07/168226507.db2.gz NVEDFCULNXTLOA-HWKANZROSA-N -1 0 196.177 1.932 50 0 ADAARM COc1cc(/C=C\C(=O)[O-])ccc1O 6004762 168227363 /nfs/dbraw/zinc/22/73/63/168227363.db2.gz KSEBMYQBYZTDHS-HYXAFXHYSA-N -1 0 194.186 1.499 50 0 biogenic,in-vitro ADAARM COc1cc(/C=C/C(=O)[O-])ccc1O 58258 168227733 /nfs/dbraw/zinc/22/77/33/168227733.db2.gz KSEBMYQBYZTDHS-HWKANZROSA-N -1 0 194.186 1.499 50 0 endogenous,in-man ADAARM COc1c([O-])ccc(C=O)c1Cl 1621360 168227747 /nfs/dbraw/zinc/22/77/47/168227747.db2.gz TZGDDUJFJAZQEB-UHFFFAOYSA-N -1 0 186.594 1.867 50 0 in-vitro ADAARM COc1cc(C)c(C(=O)[O-])cc1OC 2143648 168228288 /nfs/dbraw/zinc/22/82/88/168228288.db2.gz PRPBPUNVOHTNDA-UHFFFAOYSA-N -1 0 196.202 1.710 50 0 ADAARM COc1cc(C(=O)[O-])ncc1C 35570300 168228301 /nfs/dbraw/zinc/22/83/01/168228301.db2.gz OHHQLTUHTXAIMV-UHFFFAOYSA-N -1 0 167.164 1.097 50 0 in-vitro ADAARM COc1cc(C(=O)[O-])c(Cl)cn1 40448628 168228313 /nfs/dbraw/zinc/22/83/13/168228313.db2.gz LXHHWKXYDKBINP-UHFFFAOYSA-N -1 0 187.582 1.442 50 0 in-vitro ADAARM COc1cc(C(=O)[O-])cc(C)n1 82852497 168228382 /nfs/dbraw/zinc/22/83/82/168228382.db2.gz UZYXMXIKGJJYDL-UHFFFAOYSA-N -1 0 167.164 1.097 50 0 in-vitro ADAARM COc1cc(C)c(C(=O)[O-])cn1 72222972 168228424 /nfs/dbraw/zinc/22/84/24/168228424.db2.gz VWBCUYWPDAPXRV-UHFFFAOYSA-N -1 0 167.164 1.097 50 0 in-vitro ADAARM COc1cc(C)c(C(=O)[O-])c(OC)n1 95119 168228426 /nfs/dbraw/zinc/22/84/26/168228426.db2.gz RICRROFIBBRMAO-UHFFFAOYSA-N -1 0 197.190 1.105 50 0 ADAARM COc1cc(C(=O)[O-])cc(OC)c1C 5212129 168228463 /nfs/dbraw/zinc/22/84/63/168228463.db2.gz QIBMVRYNEXOCCF-UHFFFAOYSA-N -1 0 196.202 1.710 50 0 in-vitro ADAARM COc1cc(C(=O)[O-])c(F)cc1N 63772434 168228509 /nfs/dbraw/zinc/22/85/09/168228509.db2.gz AOFWIQANMFITAG-UHFFFAOYSA-N -1 0 185.154 1.115 50 0 in-vitro ADAARM COc1cc(C(=O)[O-])ccc1O 338275 168228515 /nfs/dbraw/zinc/22/85/15/168228515.db2.gz WKOLLVMJNQIZCI-UHFFFAOYSA-N -1 0 168.148 1.099 50 0 endogenous,in-man ADAARM COc1cc(C(=O)[O-])cc(F)c1F 2539970 168228556 /nfs/dbraw/zinc/22/85/56/168228556.db2.gz ABWUPGYAHCQXHK-UHFFFAOYSA-N -1 0 188.129 1.672 50 0 ADAARM COc1cc(C(=O)[O-])cc2n[nH]cc12 44184962 168228663 /nfs/dbraw/zinc/22/86/63/168228663.db2.gz RHHMAAWHLLTKQV-UHFFFAOYSA-N -1 0 192.174 1.270 50 0 in-vitro ADAARM COc1cc(C(=O)[O-])cc2ncoc12 78496479 168228740 /nfs/dbraw/zinc/22/87/40/168228740.db2.gz HDPGCDJCDBGUJJ-UHFFFAOYSA-N -1 0 193.158 1.535 50 0 ADAARM COc1cc(C(=O)[O-])c(OC)cc1C 39343001 168228757 /nfs/dbraw/zinc/22/87/57/168228757.db2.gz PNZIMKOKTLDCBE-UHFFFAOYSA-N -1 0 196.202 1.710 50 0 ADAARM COc1cc(C(=O)[O-])cc2c1OCO2 14489944 168228790 /nfs/dbraw/zinc/22/87/90/168228790.db2.gz AOHAPDDBNAPPIN-UHFFFAOYSA-N -1 0 196.158 1.122 50 0 endogenous,in-man ADAARM COc1cc(C(=O)[O-])cc(Cl)n1 163166 168228827 /nfs/dbraw/zinc/22/88/27/168228827.db2.gz PJQBTHQTVJMCFX-UHFFFAOYSA-N -1 0 187.582 1.442 50 0 in-vitro ADAARM COc1cc(C(=O)[O-])ccc1C 4219023 168228987 /nfs/dbraw/zinc/22/89/87/168228987.db2.gz CEAVPXDEPGAVDA-UHFFFAOYSA-N -1 0 166.176 1.702 50 0 ADAARM COc1cc(C(=O)[O-])cc(O)c1OC 393126 168229027 /nfs/dbraw/zinc/22/90/27/168229027.db2.gz WFIBQVFJXGQICQ-UHFFFAOYSA-N -1 0 198.174 1.108 50 0 endogenous,in-man ADAARM COc1cc(C(=O)[O-])c(F)cc1C 95080196 168229034 /nfs/dbraw/zinc/22/90/34/168229034.db2.gz NLOLGIGDSLJISN-UHFFFAOYSA-N -1 0 184.166 1.841 50 0 ADAARM COc1cc(C(=O)[O-])cc(OC)c1O 156386 168229208 /nfs/dbraw/zinc/22/92/08/168229208.db2.gz JMSVCTWVEWCHDZ-UHFFFAOYSA-N -1 0 198.174 1.108 50 0 endogenous,in-man ADAARM COc1cc(C)c(C(=O)[O-])c(OC)c1 393056 168229303 /nfs/dbraw/zinc/22/93/03/168229303.db2.gz FRBJDEWCBGUODU-UHFFFAOYSA-N -1 0 196.202 1.710 50 0 in-vitro ADAARM COc1cc(C(C)=O)ccc1C(=O)[O-] 143997235 168229319 /nfs/dbraw/zinc/22/93/19/168229319.db2.gz OFDZQWIOLLRCOX-UHFFFAOYSA-N -1 0 194.186 1.596 50 0 ADAARM COc1cc(C(=O)[O-])cc2c1CCO2 218820615 168229339 /nfs/dbraw/zinc/22/93/39/168229339.db2.gz HRIWCVZFEMKJCJ-UHFFFAOYSA-N -1 0 194.186 1.328 50 0 ADAARM COc1cc(C(=O)[O-])cnc1Cl 66322831 168229453 /nfs/dbraw/zinc/22/94/53/168229453.db2.gz WJPYILBWBQBKMD-UHFFFAOYSA-N -1 0 187.582 1.442 50 0 in-vitro ADAARM COc1cc(C(=O)[O-])c(N)cc1C 95640769 168229511 /nfs/dbraw/zinc/22/95/11/168229511.db2.gz ALKNPNFSCRLOBJ-UHFFFAOYSA-N -1 0 181.191 1.284 50 0 in-vitro ADAARM COc1cc(C(=O)[O-])ccc1F 4255934 168229560 /nfs/dbraw/zinc/22/95/60/168229560.db2.gz LWGCZCMLPRMKIZ-UHFFFAOYSA-N -1 0 170.139 1.533 50 0 in-vitro ADAARM COc1cc(C)c(CC(=O)[O-])cc1C 12404885 168229585 /nfs/dbraw/zinc/22/95/85/168229585.db2.gz BZYRUMRNNRVIAW-UHFFFAOYSA-N -1 0 194.230 1.939 50 0 ADAARM COc1cc(C(=O)[O-])c(N)cc1F 39090179 168229613 /nfs/dbraw/zinc/22/96/13/168229613.db2.gz IRDKEEYUZLEIGW-UHFFFAOYSA-N -1 0 185.154 1.115 50 0 in-vitro ADAARM COc1cc(C)cc(C(=O)[O-])c1N 8317054 168230605 /nfs/dbraw/zinc/23/06/05/168230605.db2.gz MZBBOQIBKZOHDX-UHFFFAOYSA-N -1 0 181.191 1.284 50 0 in-vitro ADAARM COc1cc(C)c(N)cc1C(=O)[O-] 95080337 168230706 /nfs/dbraw/zinc/23/07/06/168230706.db2.gz HAHOYCUGVXDJIQ-UHFFFAOYSA-N -1 0 181.191 1.284 50 0 ADAARM COc1cc(C)cc(C(=O)[O-])c1 1720480 168230754 /nfs/dbraw/zinc/23/07/54/168230754.db2.gz ALUKWQVSCATDLJ-UHFFFAOYSA-N -1 0 166.176 1.702 50 0 biogenic,in-vitro ADAARM COc1cc(C)c(N)c(C(=O)[O-])c1 61568317 168230915 /nfs/dbraw/zinc/23/09/15/168230915.db2.gz XXPURUMOXCPQJB-UHFFFAOYSA-N -1 0 181.191 1.284 50 0 in-vitro ADAARM COc1cc(C)cc(C(=O)[O-])c1O 1701224 168231183 /nfs/dbraw/zinc/23/11/83/168231183.db2.gz WSPPAIWUMWEZIT-UHFFFAOYSA-N -1 0 182.175 1.407 50 0 in-vitro ADAARM COc1cc(CC(=O)[O-])ccc1C 7989020 168231851 /nfs/dbraw/zinc/23/18/51/168231851.db2.gz XCHVZBMNFXWCTR-UHFFFAOYSA-N -1 0 180.203 1.631 50 0 in-vitro ADAARM COc1cc(C=O)cc(F)c1[O-] 2583624 168231862 /nfs/dbraw/zinc/23/18/62/168231862.db2.gz OOGOFUKAJDPHDJ-UHFFFAOYSA-N -1 0 170.139 1.352 50 0 ADAARM COc1cc(CC(=O)[O-])ccc1C=O 95215926 168231919 /nfs/dbraw/zinc/23/19/19/168231919.db2.gz GDSVMLDRJFKCMQ-UHFFFAOYSA-N -1 0 194.186 1.135 50 0 ADAARM COc1cc(C=O)ccc1[S-] 38342441 168232078 /nfs/dbraw/zinc/23/20/78/168232078.db2.gz KMBODSUCXVBFCD-UHFFFAOYSA-N -1 0 168.217 1.796 50 0 in-vitro ADAARM COc1cc(C=O)cc(OC)c1[O-] 152926 168232084 /nfs/dbraw/zinc/23/20/84/168232084.db2.gz KCDXJAYRVLXPFO-UHFFFAOYSA-N -1 0 182.175 1.222 50 0 in-vitro,metabolite ADAARM COc1cc(C)ccc1OCC(=O)[O-] 1460021 168232143 /nfs/dbraw/zinc/23/21/43/168232143.db2.gz UKBBJABLUBELSL-UHFFFAOYSA-N -1 0 196.202 1.467 50 0 in-vitro ADAARM COc1cc(C=O)cc(C(=O)[O-])c1 85210095 168232166 /nfs/dbraw/zinc/23/21/66/168232166.db2.gz DYXJFLKQBAPWDM-UHFFFAOYSA-N -1 0 180.159 1.206 50 0 in-vitro ADAARM COc1cc(C)cnc1C(=O)[O-] 97053838 168232256 /nfs/dbraw/zinc/23/22/56/168232256.db2.gz PTONMAXVFRANPC-UHFFFAOYSA-N -1 0 167.164 1.097 50 0 in-vitro ADAARM COc1cc(C=O)c(Cl)cc1[O-] 1621446 168232334 /nfs/dbraw/zinc/23/23/34/168232334.db2.gz ZOKLABLCKDZYOP-UHFFFAOYSA-N -1 0 186.594 1.867 50 0 in-vitro ADAARM COc1cc(C2(C(=O)[O-])CC2)ccn1 83278650 168232337 /nfs/dbraw/zinc/23/23/37/168232337.db2.gz HVWNYPQMLIJPKZ-UHFFFAOYSA-N -1 0 193.202 1.206 50 0 ADAARM COc1cc(C=O)cc(Cl)c1[O-] 78232 168232434 /nfs/dbraw/zinc/23/24/34/168232434.db2.gz ONIVKFDMLVBDRK-UHFFFAOYSA-N -1 0 186.594 1.867 50 0 in-vitro ADAARM COc1cc(CC(=O)[O-])ccc1O 388262 168232445 /nfs/dbraw/zinc/23/24/45/168232445.db2.gz QRMZSPFSDQBLIX-UHFFFAOYSA-N -1 0 182.175 1.028 50 0 endogenous,in-man ADAARM COc1cc(C=O)ccc1C(=O)[O-] 90525621 168232575 /nfs/dbraw/zinc/23/25/75/168232575.db2.gz QAYQOARPTBPKMR-UHFFFAOYSA-N -1 0 180.159 1.206 50 0 ADAARM COc1cc(CC(=O)[O-])ccc1F 14628858 168232814 /nfs/dbraw/zinc/23/28/14/168232814.db2.gz YNNVYROHVVBVFI-UHFFFAOYSA-N -1 0 184.166 1.461 50 0 in-vitro ADAARM COc1cc(CCC(=O)[O-])ccc1F 36294299 168232833 /nfs/dbraw/zinc/23/28/33/168232833.db2.gz ANPCCWWNYXSFDQ-UHFFFAOYSA-N -1 0 198.193 1.852 50 0 ADAARM COc1cc(CCC(=O)[O-])ccn1 71973374 168232845 /nfs/dbraw/zinc/23/28/45/168232845.db2.gz UIRMZWVSXQGAQI-UHFFFAOYSA-N -1 0 181.191 1.107 50 0 in-vitro ADAARM COc1cc(C)ccc1C(=O)[O-] 410029 168232915 /nfs/dbraw/zinc/23/29/15/168232915.db2.gz SOWDWUPMHVDZGL-UHFFFAOYSA-N -1 0 166.176 1.702 50 0 in-vitro ADAARM COc1cc(CC(=O)[O-])cc(OC)c1 395572 168232953 /nfs/dbraw/zinc/23/29/53/168232953.db2.gz FFPAFDDLAGTGPQ-UHFFFAOYSA-N -1 0 196.202 1.331 50 0 ADAARM COc1cc(C=O)cc(C=O)c1[O-] 294997 168233060 /nfs/dbraw/zinc/23/30/60/168233060.db2.gz YVNRFQCFZVYDRO-UHFFFAOYSA-N -1 0 180.159 1.026 50 0 ADAARM COc1cc(C)sc1C(=O)[O-] 39384366 168233149 /nfs/dbraw/zinc/23/31/49/168233149.db2.gz IYTOVCKSPJGCOJ-UHFFFAOYSA-N -1 0 172.205 1.763 50 0 in-vitro ADAARM COc1cc(CCC(=O)[O-])ccc1O 156571 168233161 /nfs/dbraw/zinc/23/31/61/168233161.db2.gz BOLQJTPHPSDZHR-UHFFFAOYSA-N -1 0 196.202 1.418 50 0 biogenic,in-vitro ADAARM COc1cc(Cl)c([O-])c(C=O)c1 96295161 168233344 /nfs/dbraw/zinc/23/33/44/168233344.db2.gz QBMCHZROYVXWMF-UHFFFAOYSA-N -1 0 186.594 1.867 50 0 ADAARM COc1cc(Cl)nc(C(=O)[O-])c1 2518228 168233634 /nfs/dbraw/zinc/23/36/34/168233634.db2.gz OIBUWIYWLUXEAM-UHFFFAOYSA-N -1 0 187.582 1.442 50 0 ADAARM COc1cc(Cl)c(C(=O)[O-])cn1 66324202 168233736 /nfs/dbraw/zinc/23/37/36/168233736.db2.gz FQOJVFQTZCHKRW-UHFFFAOYSA-N -1 0 187.582 1.442 50 0 ADAARM COc1cc(Cl)cc(C(=O)[O-])n1 34574555 168234451 /nfs/dbraw/zinc/23/44/51/168234451.db2.gz CIOQPFUXWMRYQW-UHFFFAOYSA-N -1 0 187.582 1.442 50 0 ADAARM COc1cc(F)c(C(=O)[O-])c(F)c1 2585163 168234916 /nfs/dbraw/zinc/23/49/16/168234916.db2.gz LGHVYSAINQRZJQ-UHFFFAOYSA-N -1 0 188.129 1.672 50 0 in-vitro ADAARM COc1cc(F)c(C(=O)[O-])cc1F 83256084 168234935 /nfs/dbraw/zinc/23/49/35/168234935.db2.gz RQVYGORJRNFUOO-UHFFFAOYSA-N -1 0 188.129 1.672 50 0 in-vitro ADAARM COc1cc(F)ccc1CC(=O)[O-] 12359212 168234974 /nfs/dbraw/zinc/23/49/74/168234974.db2.gz TUHNRCPWPMJXQN-UHFFFAOYSA-N -1 0 184.166 1.461 50 0 ADAARM COc1cc(N)c(C(=O)[O-])cc1F 95743036 168235003 /nfs/dbraw/zinc/23/50/03/168235003.db2.gz NKAKHMMHWPAUDK-UHFFFAOYSA-N -1 0 185.154 1.115 50 0 ADAARM COc1cc(N(C)C)ccc1C(=O)[O-] 44199047 168235185 /nfs/dbraw/zinc/23/51/85/168235185.db2.gz IKQMYHQYUPTFKW-UHFFFAOYSA-N -1 0 195.218 1.459 50 0 ADAARM COc1cc(F)cc(/C=C/C(=O)[O-])c1 115903963 168235285 /nfs/dbraw/zinc/23/52/85/168235285.db2.gz IMYBFKQCTCBNPY-NSCUHMNNSA-N -1 0 196.177 1.932 50 0 in-vitro ADAARM COc1cc(N)c([S-])cc1OC 34100744 168235586 /nfs/dbraw/zinc/23/55/86/168235586.db2.gz FWNRXBFADOUSBR-UHFFFAOYSA-N -1 0 185.248 1.575 50 0 ADAARM COc1cc(F)cc(C(=O)[O-])c1 12471621 168235633 /nfs/dbraw/zinc/23/56/33/168235633.db2.gz WUHJSLPINVJGPW-UHFFFAOYSA-N -1 0 170.139 1.533 50 0 in-vitro ADAARM COc1cc(F)ccc1C(=O)[O-] 2568101 168235685 /nfs/dbraw/zinc/23/56/85/168235685.db2.gz UUQDNAPKWPKHMK-UHFFFAOYSA-N -1 0 170.139 1.533 50 0 in-vitro ADAARM COc1cc(F)cc(C(=O)[O-])c1N 49569150 168235687 /nfs/dbraw/zinc/23/56/87/168235687.db2.gz WCQCRQDEAFXOES-UHFFFAOYSA-N -1 0 185.154 1.115 50 0 in-vitro ADAARM COc1cc(F)c(C(=O)[O-])cc1N 118318256 168235838 /nfs/dbraw/zinc/23/58/38/168235838.db2.gz RYSZZPZUYNLTOV-UHFFFAOYSA-N -1 0 185.154 1.115 50 0 ADAARM COc1cc(Cl)ncc1C(=O)[O-] 38540816 168235897 /nfs/dbraw/zinc/23/58/97/168235897.db2.gz DFXUFJAAXAJWSA-UHFFFAOYSA-N -1 0 187.582 1.442 50 0 in-vitro ADAARM COc1cc(F)c(F)cc1C(=O)[O-] 12359172 168235955 /nfs/dbraw/zinc/23/59/55/168235955.db2.gz GMFHKGUQWAQEIW-UHFFFAOYSA-N -1 0 188.129 1.672 50 0 in-vitro ADAARM COc1cc(N)c(C(=O)[O-])cc1C 32911332 168236120 /nfs/dbraw/zinc/23/61/20/168236120.db2.gz MSDGNJASPRYOEY-UHFFFAOYSA-N -1 0 181.191 1.284 50 0 ADAARM COc1cc(F)ccc1/C=C/C(=O)[O-] 2504930 168236263 /nfs/dbraw/zinc/23/62/63/168236263.db2.gz CBAPVFYKWHSEKG-HWKANZROSA-N -1 0 196.177 1.932 50 0 ADAARM COc1cc(O)c(C(=O)[O-])c(OC)c1 1555724 168236592 /nfs/dbraw/zinc/23/65/92/168236592.db2.gz LEIJLTBRQHFMDL-UHFFFAOYSA-N -1 0 198.174 1.108 50 0 ADAARM COc1cc(O)cc(C(=O)[O-])c1 5046498 168236848 /nfs/dbraw/zinc/23/68/48/168236848.db2.gz TUUBOHWZSQXCSW-UHFFFAOYSA-N -1 0 168.148 1.099 50 0 in-vitro ADAARM COc1cc(O)c(C(=O)[O-])cc1OC 13541475 168237037 /nfs/dbraw/zinc/23/70/37/168237037.db2.gz RUBXSZYVSFYJQR-UHFFFAOYSA-N -1 0 198.174 1.108 50 0 ADAARM COc1cc(N)ccc1[S-] 39089260 168237725 /nfs/dbraw/zinc/23/77/25/168237725.db2.gz BRTCRDOAPARZKE-UHFFFAOYSA-N -1 0 155.222 1.566 50 0 ADAARM COc1cc([O-])ccc1C=O 1420501 168237848 /nfs/dbraw/zinc/23/78/48/168237848.db2.gz WBIZZNFQJPOKDK-UHFFFAOYSA-N -1 0 152.149 1.213 50 0 biogenic,in-vitro ADAARM COc1cc(OC)cc(C(=O)[O-])c1 66023 168238506 /nfs/dbraw/zinc/23/85/06/168238506.db2.gz IWPZKOJSYQZABD-UHFFFAOYSA-N -1 0 182.175 1.402 50 0 biogenic,in-vitro ADAARM COc1cc(OC)c(C(=O)[O-])cc1C 2525472 168239327 /nfs/dbraw/zinc/23/93/27/168239327.db2.gz WQBKBHAIWAXLPZ-UHFFFAOYSA-N -1 0 196.202 1.710 50 0 ADAARM COc1cc(OC)c(C)c(C(=O)[O-])c1 44126596 168239541 /nfs/dbraw/zinc/23/95/41/168239541.db2.gz WMPVKMPRBLTWIN-UHFFFAOYSA-N -1 0 196.202 1.710 50 0 ADAARM COc1cc2[nH]ccc2cc1C(=O)[O-] 140088913 168240143 /nfs/dbraw/zinc/24/01/43/168240143.db2.gz CPYGUSLEYFSJGL-UHFFFAOYSA-N -1 0 191.186 1.875 50 0 ADAARM COc1cc2c(c(C(=O)[O-])c1)CCC2 82388985 168240459 /nfs/dbraw/zinc/24/04/59/168240459.db2.gz VZMZWGVASHOBNB-UHFFFAOYSA-N -1 0 192.214 1.882 50 0 ADAARM COc1cc2c(cc1C(=O)[O-])CCC2 19093395 168241174 /nfs/dbraw/zinc/24/11/74/168241174.db2.gz FRPCMRDYGSQTHH-UHFFFAOYSA-N -1 0 192.214 1.882 50 0 ADAARM COc1cc2c(cc1C(=O)[O-])OCO2 14775675 168241322 /nfs/dbraw/zinc/24/13/22/168241322.db2.gz KISJQBUVHAHZFD-UHFFFAOYSA-N -1 0 196.158 1.122 50 0 in-vitro ADAARM COc1cc2cc(C(=O)[O-])[nH]c2cn1 30678217 168241638 /nfs/dbraw/zinc/24/16/38/168241638.db2.gz FDTMPCXUIHRSEB-UHFFFAOYSA-N -1 0 192.174 1.270 50 0 in-vitro ADAARM COc1ccc(-c2nc(=O)o[n-]2)cc1 13119465 168242150 /nfs/dbraw/zinc/24/21/50/168242150.db2.gz XWAXHIDHWALRFG-UHFFFAOYSA-N -1 0 192.174 1.039 50 0 ADAARM COc1ccc(/C=C/C(=O)[O-])cc1O 156055 168242285 /nfs/dbraw/zinc/24/22/85/168242285.db2.gz QURCVMIEKCOAJU-HWKANZROSA-N -1 0 194.186 1.499 50 0 in-man,metabolite ADAARM COc1ccc(/C=C/C(=O)[O-])cc1F 2504929 168242711 /nfs/dbraw/zinc/24/27/11/168242711.db2.gz VKZYEBQHWQTZKA-HWKANZROSA-N -1 0 196.177 1.932 50 0 in-vitro ADAARM COc1ccc(/C=C/C(=O)[O-])nc1 75569043 168242757 /nfs/dbraw/zinc/24/27/57/168242757.db2.gz BTZPAAGHZIUZGH-HWKANZROSA-N -1 0 179.175 1.188 50 0 in-vitro ADAARM COc1ccc(/C=C/C(=O)[O-])cc1N 83255026 168243172 /nfs/dbraw/zinc/24/31/72/168243172.db2.gz XCTVDUGJHAXXOH-HWKANZROSA-N -1 0 193.202 1.375 50 0 ADAARM COc1ccc(/C=C/C(=O)[O-])cc1 77999 168243333 /nfs/dbraw/zinc/24/33/33/168243333.db2.gz AFDXODALSZRGIH-QPJJXVBHSA-N -1 0 178.187 1.793 50 0 endogenous,in-man ADAARM COc1ccc(/C=C/C(=O)[O-])c(F)c1 2504932 168243387 /nfs/dbraw/zinc/24/33/87/168243387.db2.gz KDSPBZWHHBVYFN-HWKANZROSA-N -1 0 196.177 1.932 50 0 in-vitro ADAARM COc1cc2n[nH]cc2cc1C(=O)[O-] 42689688 168243445 /nfs/dbraw/zinc/24/34/45/168243445.db2.gz YTPLCCONLYBFTE-UHFFFAOYSA-N -1 0 192.174 1.270 50 0 in-vitro ADAARM COc1ccc(C([O-])=CC(C)=O)cc1 16138751 168243965 /nfs/dbraw/zinc/24/39/65/168243965.db2.gz PVCFQGTUBKQIMH-UHFFFAOYSA-N -1 0 192.214 1.857 50 0 in-vitro ADAARM COc1ccc(/C=C\C(=O)[O-])cc1 4701527 168245145 /nfs/dbraw/zinc/24/51/45/168245145.db2.gz AFDXODALSZRGIH-DAXSKMNVSA-N -1 0 178.187 1.793 50 0 ADAARM COc1ccc(C(=O)[O-])cc1F 225404 168245324 /nfs/dbraw/zinc/24/53/24/168245324.db2.gz HYNNNQDQEORWEU-UHFFFAOYSA-N -1 0 170.139 1.533 50 0 in-vitro ADAARM COc1ccc(C(=O)[O-])c(O)c1OC 1670010 168245341 /nfs/dbraw/zinc/24/53/41/168245341.db2.gz CJFQIVAOBBTJCI-UHFFFAOYSA-N -1 0 198.174 1.108 50 0 biogenic,in-vitro ADAARM COc1ccc(C(=O)[O-])c(C)c1 403424 168245451 /nfs/dbraw/zinc/24/54/51/168245451.db2.gz MSVRGYOYISBGTH-UHFFFAOYSA-N -1 0 166.176 1.702 50 0 in-vitro ADAARM COc1ccc(C(=O)[O-])cc1N(C)C 49582130 168245464 /nfs/dbraw/zinc/24/54/64/168245464.db2.gz JNUITXIBCUUIQA-UHFFFAOYSA-N -1 0 195.218 1.459 50 0 ADAARM COc1ccc(C(=O)[O-])cc1C 2562424 168245544 /nfs/dbraw/zinc/24/55/44/168245544.db2.gz DNMUMZLKDOZMEY-UHFFFAOYSA-N -1 0 166.176 1.702 50 0 in-vitro ADAARM COc1ccc(C(=O)[O-])c(OC)c1 338208 168245563 /nfs/dbraw/zinc/24/55/63/168245563.db2.gz GPVDHNVGGIAOQT-UHFFFAOYSA-N -1 0 182.175 1.402 50 0 biogenic,in-vitro ADAARM COc1ccc(C(=O)[O-])c(N)c1F 71790418 168245724 /nfs/dbraw/zinc/24/57/24/168245724.db2.gz PBKUCGDCMIJIFL-UHFFFAOYSA-N -1 0 185.154 1.115 50 0 in-vitro ADAARM COc1ccc(C(=O)[O-])c(OC)c1C 44199131 168245844 /nfs/dbraw/zinc/24/58/44/168245844.db2.gz NNTRIOQTTOYTQT-UHFFFAOYSA-N -1 0 196.202 1.710 50 0 ADAARM COc1ccc(C)c(C(=O)[O-])c1 1632799 168245924 /nfs/dbraw/zinc/24/59/24/168245924.db2.gz OJDIEULKBFEZGD-UHFFFAOYSA-N -1 0 166.176 1.702 50 0 in-vitro ADAARM COc1ccc(C(=O)[O-])cc1 332748 168245926 /nfs/dbraw/zinc/24/59/26/168245926.db2.gz ZEYHEAKUIGZSGI-UHFFFAOYSA-N -1 0 152.149 1.393 50 0 endogenous,in-man ADAARM COc1ccc(C(C)(C)C(=O)[O-])nc1 98214114 168245929 /nfs/dbraw/zinc/24/59/29/168245929.db2.gz GJTRCGGDBSABRK-UHFFFAOYSA-N -1 0 195.218 1.452 50 0 ADAARM COc1ccc(C)c(C(=O)[O-])c1N 37395766 168245948 /nfs/dbraw/zinc/24/59/48/168245948.db2.gz RIZUORRXYRGMKQ-UHFFFAOYSA-N -1 0 181.191 1.284 50 0 in-vitro ADAARM COc1ccc(C(=O)[O-])c(F)c1F 2586026 168245974 /nfs/dbraw/zinc/24/59/74/168245974.db2.gz OBSJPUVORWCLNA-UHFFFAOYSA-N -1 0 188.129 1.672 50 0 in-vitro ADAARM COc1ccc(C(=O)[O-])cc1O 402986 168246030 /nfs/dbraw/zinc/24/60/30/168246030.db2.gz LBKFGYZQBSGRHY-UHFFFAOYSA-N -1 0 168.148 1.099 50 0 biogenic,in-man ADAARM COc1ccc(C(=O)[O-])nc1Cl 5046328 168246064 /nfs/dbraw/zinc/24/60/64/168246064.db2.gz NLIPRLLFFMVAMU-UHFFFAOYSA-N -1 0 187.582 1.442 50 0 in-vitro ADAARM COc1ccc(C)c(OC)c1C(=O)[O-] 75598929 168246348 /nfs/dbraw/zinc/24/63/48/168246348.db2.gz FZXXCOREGQDGHV-UHFFFAOYSA-N -1 0 196.202 1.710 50 0 ADAARM COc1ccc(C(=O)[O-])cc1OC 392017 168246463 /nfs/dbraw/zinc/24/64/63/168246463.db2.gz DAUAQNGYDSHRET-UHFFFAOYSA-N -1 0 182.175 1.402 50 0 biogenic,in-man ADAARM COc1ccc(C(=O)[O-])c(O)c1 162391 168246572 /nfs/dbraw/zinc/24/65/72/168246572.db2.gz MRIXVKKOHPQOFK-UHFFFAOYSA-N -1 0 168.148 1.099 50 0 biogenic,in-vitro ADAARM COc1ccc(C(=O)[O-])cc1C=O 44185419 168246623 /nfs/dbraw/zinc/24/66/23/168246623.db2.gz LAQPQIRPQCMEHG-UHFFFAOYSA-N -1 0 180.159 1.206 50 0 in-vitro ADAARM COc1ccc(C(=O)[O-])c(C)n1 66322858 168246687 /nfs/dbraw/zinc/24/66/87/168246687.db2.gz FVJDKDPPYPBOEP-UHFFFAOYSA-N -1 0 167.164 1.097 50 0 in-vitro ADAARM COc1ccc(C(=O)[O-])c(Cl)n1 32911427 168246693 /nfs/dbraw/zinc/24/66/93/168246693.db2.gz JPBUYRWPJMVZKX-UHFFFAOYSA-N -1 0 187.582 1.442 50 0 in-vitro ADAARM COc1ccc(C(=O)[O-])c(C)c1OC 26894067 168246698 /nfs/dbraw/zinc/24/66/98/168246698.db2.gz OUEJXYZKZCQELU-UHFFFAOYSA-N -1 0 196.202 1.710 50 0 ADAARM COc1ccc(C=O)c(C(=O)[O-])c1 4299107 168246853 /nfs/dbraw/zinc/24/68/53/168246853.db2.gz LMWSIQGMRIVDCJ-UHFFFAOYSA-N -1 0 180.159 1.206 50 0 ADAARM COc1ccc(C2(C(=O)[O-])CC2)cc1 394733 168247094 /nfs/dbraw/zinc/24/70/94/168247094.db2.gz WCPFQQHADRJANG-UHFFFAOYSA-N -1 0 192.214 1.811 50 0 in-vitro ADAARM COc1ccc(C=O)c([O-])c1Cl 39615186 168247693 /nfs/dbraw/zinc/24/76/93/168247693.db2.gz REYOHTMEPVOOHY-UHFFFAOYSA-N -1 0 186.594 1.867 50 0 in-vitro ADAARM COc1ccc(C)cc1C(=O)[O-] 2507915 168248115 /nfs/dbraw/zinc/24/81/15/168248115.db2.gz QEFQGRZFYWPDSU-UHFFFAOYSA-N -1 0 166.176 1.702 50 0 in-vitro ADAARM COc1ccc(C2(C(=O)[O-])CC2)cn1 83278649 168248168 /nfs/dbraw/zinc/24/81/68/168248168.db2.gz CASNAIUVQSOWSE-UHFFFAOYSA-N -1 0 193.202 1.206 50 0 ADAARM COc1ccc(C)cc1CC(=O)[O-] 1656247 168248222 /nfs/dbraw/zinc/24/82/22/168248222.db2.gz GHVGGBAEPWMNGB-UHFFFAOYSA-N -1 0 180.203 1.631 50 0 in-vitro ADAARM COc1ccc(C)nc1C(=O)[O-] 75555011 168248228 /nfs/dbraw/zinc/24/82/28/168248228.db2.gz YXPKQDCZXAWFNN-UHFFFAOYSA-N -1 0 167.164 1.097 50 0 ADAARM COc1ccc(C2(C(=O)[O-])CC2)nc1 83278647 168248271 /nfs/dbraw/zinc/24/82/71/168248271.db2.gz ACZPLQXXNITDMJ-UHFFFAOYSA-N -1 0 193.202 1.206 50 0 ADAARM COc1ccc(CC(=O)[O-])cc1OC 156504 168248647 /nfs/dbraw/zinc/24/86/47/168248647.db2.gz WUAXWQRULBZETB-UHFFFAOYSA-N -1 0 196.202 1.331 50 0 endogenous,in-man ADAARM COc1ccc(CC(=O)[O-])c(F)c1 14628856 168248698 /nfs/dbraw/zinc/24/86/98/168248698.db2.gz WGODSCYEKWDSAV-UHFFFAOYSA-N -1 0 184.166 1.461 50 0 in-vitro ADAARM COc1ccc(CCC(=O)[O-])cc1F 8075023 168248783 /nfs/dbraw/zinc/24/87/83/168248783.db2.gz KBFWVRMLCVYIRL-UHFFFAOYSA-N -1 0 198.193 1.852 50 0 in-vitro ADAARM COc1ccc(CCC(=O)[O-])cn1 83273919 168248844 /nfs/dbraw/zinc/24/88/44/168248844.db2.gz AVKMBNIMMCMCBT-UHFFFAOYSA-N -1 0 181.191 1.107 50 0 in-vitro ADAARM COc1ccc(CC(=O)[O-])cc1O 2146885 168249403 /nfs/dbraw/zinc/24/94/03/168249403.db2.gz BWXLCOBSWMQCGP-UHFFFAOYSA-N -1 0 182.175 1.028 50 0 endogenous,in-man ADAARM COc1ccc(CC(=O)[O-])c(C)c1 3750817 168249421 /nfs/dbraw/zinc/24/94/21/168249421.db2.gz VYKZQEAQZIYXFI-UHFFFAOYSA-N -1 0 180.203 1.631 50 0 ADAARM COc1ccc(CCC(=O)[O-])cc1O 3847173 168249465 /nfs/dbraw/zinc/24/94/65/168249465.db2.gz ZVIJTQFTLXXGJA-UHFFFAOYSA-N -1 0 196.202 1.418 50 0 biogenic,in-vitro ADAARM COc1ccc(CCC(=O)[O-])cc1N 57882890 168249521 /nfs/dbraw/zinc/24/95/21/168249521.db2.gz KBNCQCURLYEOQW-UHFFFAOYSA-N -1 0 195.218 1.295 50 0 in-vitro ADAARM COc1ccc(CC(=O)[O-])cc1F 2169688 168249578 /nfs/dbraw/zinc/24/95/78/168249578.db2.gz VURNBRZIFABCRU-UHFFFAOYSA-N -1 0 184.166 1.461 50 0 in-vitro ADAARM COc1ccc(CCC(=O)[O-])cc1 391192 168249647 /nfs/dbraw/zinc/24/96/47/168249647.db2.gz FIUFLISGGHNPSM-UHFFFAOYSA-N -1 0 180.203 1.712 50 0 biogenic,in-vitro ADAARM COc1ccc(CC(=O)[O-])cc1C 2168482 168249852 /nfs/dbraw/zinc/24/98/52/168249852.db2.gz GYBWDAKGSPTODN-UHFFFAOYSA-N -1 0 180.203 1.631 50 0 in-vitro ADAARM COc1ccc(CC(=O)[O-])cc1 157067 168249978 /nfs/dbraw/zinc/24/99/78/168249978.db2.gz NRPFNQUDKRYCNX-UHFFFAOYSA-N -1 0 166.176 1.322 50 0 endogenous,in-man ADAARM COc1ccc(C=O)cc1C(=O)[O-] 16226823 168250099 /nfs/dbraw/zinc/25/00/99/168250099.db2.gz TTZPGMWNBQKNKX-UHFFFAOYSA-N -1 0 180.159 1.206 50 0 in-vitro ADAARM COc1ccc(CCC(=O)[O-])c(F)c1 74238534 168250132 /nfs/dbraw/zinc/25/01/32/168250132.db2.gz KLEYADLSRYOXMC-UHFFFAOYSA-N -1 0 198.193 1.852 50 0 in-vitro ADAARM COc1ccc(CC(=O)[O-])c(OC)c1 156375 168250155 /nfs/dbraw/zinc/25/01/55/168250155.db2.gz ZFXFMGARFHRTTO-UHFFFAOYSA-N -1 0 196.202 1.331 50 0 in-vitro ADAARM COc1ccc(C[S@@](=O)[O-])cc1 145277484 168250404 /nfs/dbraw/zinc/25/04/04/168250404.db2.gz FHNQTMMJWMHMOB-UHFFFAOYSA-N -1 0 186.232 1.417 50 0 ADAARM COc1ccc(C[C@@H](C)C(=O)[O-])cc1 9280443 168250473 /nfs/dbraw/zinc/25/04/73/168250473.db2.gz ZLBZKSGFGIEZGQ-MRVPVSSYSA-N -1 0 194.230 1.958 50 0 in-vitro ADAARM COc1ccc(C[C@H](C)C(=O)[O-])cc1 9280442 168250517 /nfs/dbraw/zinc/25/05/17/168250517.db2.gz ZLBZKSGFGIEZGQ-QMMMGPOBSA-N -1 0 194.230 1.958 50 0 in-vitro ADAARM COc1ccc(COCC(=O)[O-])cc1 2386350 168251486 /nfs/dbraw/zinc/25/14/86/168251486.db2.gz XNXTXCKLOBWPQA-UHFFFAOYSA-N -1 0 196.202 1.296 50 0 in-vitro ADAARM COc1ccc(C[C@@H](F)C(=O)[O-])cc1 88157643 168251597 /nfs/dbraw/zinc/25/15/97/168251597.db2.gz FJWJIRKWPOGGCM-SECBINFHSA-N -1 0 198.193 1.660 50 0 ADAARM COc1ccc(F)cc1C(=O)[O-] 403411 168252012 /nfs/dbraw/zinc/25/20/12/168252012.db2.gz WPXFJBPJUGMYOD-UHFFFAOYSA-N -1 0 170.139 1.533 50 0 in-vitro ADAARM COc1ccc(Cl)c(C(=O)[O-])n1 44787403 168252087 /nfs/dbraw/zinc/25/20/87/168252087.db2.gz WFMJTDBJJUEDDH-UHFFFAOYSA-N -1 0 187.582 1.442 50 0 in-vitro ADAARM COc1ccc(F)cc1/C=C/C(=O)[O-] 2504931 168252150 /nfs/dbraw/zinc/25/21/50/168252150.db2.gz WWZPWGXNJORULY-GORDUTHDSA-N -1 0 196.177 1.932 50 0 ADAARM COc1ccc(F)c(C(=O)[O-])c1 2564420 168252157 /nfs/dbraw/zinc/25/21/57/168252157.db2.gz REDSLTKMNCCQBC-UHFFFAOYSA-N -1 0 170.139 1.533 50 0 in-vitro ADAARM COc1ccc(F)c(N)c1C(=O)[O-] 71790417 168252177 /nfs/dbraw/zinc/25/21/77/168252177.db2.gz VUQCDRYOWXVSPB-UHFFFAOYSA-N -1 0 185.154 1.115 50 0 in-vitro ADAARM COc1ccc(F)cc1C(=O)C(=O)[O-] 36893475 168252454 /nfs/dbraw/zinc/25/24/54/168252454.db2.gz XVHHDGKPYSLUQG-UHFFFAOYSA-N -1 0 198.149 1.102 50 0 in-vitro ADAARM COc1ccc(F)c([S-])c1N 40450026 168252883 /nfs/dbraw/zinc/25/28/83/168252883.db2.gz DADATWGUAPZGFD-UHFFFAOYSA-N -1 0 173.212 1.705 50 0 ADAARM COc1ccc(F)cc1CCC(=O)[O-] 57490373 168252921 /nfs/dbraw/zinc/25/29/21/168252921.db2.gz JYWLXEJMMZKQBW-UHFFFAOYSA-N -1 0 198.193 1.852 50 0 ADAARM COc1ccc(F)cc1CC(=O)[O-] 1732073 168252934 /nfs/dbraw/zinc/25/29/34/168252934.db2.gz WGZCWKASVDIAOH-UHFFFAOYSA-N -1 0 184.166 1.461 50 0 in-vitro ADAARM COc1ccc(F)c(C(=O)[O-])c1F 2527824 168252962 /nfs/dbraw/zinc/25/29/62/168252962.db2.gz YYZBRPSJLASNKL-UHFFFAOYSA-N -1 0 188.129 1.672 50 0 in-vitro ADAARM COc1ccc(F)c(CC(=O)[O-])c1 75902405 168252989 /nfs/dbraw/zinc/25/29/89/168252989.db2.gz FQQPGAGVFVTCDB-UHFFFAOYSA-N -1 0 184.166 1.461 50 0 in-vitro ADAARM COc1ccc(F)c(F)c1C(=O)[O-] 2528400 168253373 /nfs/dbraw/zinc/25/33/73/168253373.db2.gz MMTKYWQMCSZCGW-UHFFFAOYSA-N -1 0 188.129 1.672 50 0 in-vitro ADAARM COc1ccc(F)cc1[S@@](=O)[O-] 82530300 168254848 /nfs/dbraw/zinc/25/48/48/168254848.db2.gz FTCAUZPRNNESPF-UHFFFAOYSA-N -1 0 190.195 1.415 50 0 ADAARM COc1ccc(N)c([S-])c1 56677959 168254928 /nfs/dbraw/zinc/25/49/28/168254928.db2.gz QHALDOSHHZPRRB-UHFFFAOYSA-N -1 0 155.222 1.566 50 0 in-vitro ADAARM COc1ccc(NCC(=O)[O-])cc1 269336 168255313 /nfs/dbraw/zinc/25/53/13/168255313.db2.gz NJVJSULZTHOJGT-UHFFFAOYSA-N -1 0 181.191 1.192 50 0 ADAARM COc1ccc(SCC(=O)[O-])cc1 325843 168255726 /nfs/dbraw/zinc/25/57/26/168255726.db2.gz WPRFIGTZKOUYRL-UHFFFAOYSA-N -1 0 198.243 1.872 50 0 in-vitro ADAARM COc1ccc(OC)c([S-])c1 409230 168256127 /nfs/dbraw/zinc/25/61/27/168256127.db2.gz SESUUAOAUZDHHP-UHFFFAOYSA-N -1 0 170.233 1.993 50 0 in-vitro ADAARM COc1ccc([S-])c(N)c1 31361549 168256130 /nfs/dbraw/zinc/25/61/30/168256130.db2.gz KIDLBEYNOGVICH-UHFFFAOYSA-N -1 0 155.222 1.566 50 0 in-vitro ADAARM COc1ccc([C@@H](C)C(=O)[O-])cc1 2035284 168256151 /nfs/dbraw/zinc/25/61/51/168256151.db2.gz KBDLTYNZHQRMQC-SSDOTTSWSA-N -1 0 180.203 1.883 50 0 in-vitro ADAARM COc1ccc([S-])cc1OC 19735104 168256202 /nfs/dbraw/zinc/25/62/02/168256202.db2.gz MTKAJLNGIVXZIS-UHFFFAOYSA-N -1 0 170.233 1.993 50 0 in-vitro ADAARM COc1ccc(OC)c(CC(=O)[O-])c1 331741 168256391 /nfs/dbraw/zinc/25/63/91/168256391.db2.gz BBZDYQUXRFATHZ-UHFFFAOYSA-N -1 0 196.202 1.331 50 0 in-vitro ADAARM COc1ccc([S-])c(OC)c1 19735366 168256454 /nfs/dbraw/zinc/25/64/54/168256454.db2.gz FZHTUELUUNCLRZ-UHFFFAOYSA-N -1 0 170.233 1.993 50 0 in-vitro ADAARM COc1ccc(OCC(=O)[O-])cc1C 79112018 168256557 /nfs/dbraw/zinc/25/65/57/168256557.db2.gz ILLWAUAYSUJNML-UHFFFAOYSA-N -1 0 196.202 1.467 50 0 ADAARM COc1ccc(O[C@@H](C)C(=O)[O-])cc1 73632 168256666 /nfs/dbraw/zinc/25/66/66/168256666.db2.gz MIEKOFWWHVOKQX-ZETCQYMHSA-N -1 0 196.202 1.547 50 0 endogenous,in-man ADAARM COc1ccc(OCC(=O)[O-])cc1 78023 168256671 /nfs/dbraw/zinc/25/66/71/168256671.db2.gz BHFSBJHPPFJCOS-UHFFFAOYSA-N -1 0 182.175 1.159 50 0 ADAARM COc1ccc([S-])cc1 19735099 168256881 /nfs/dbraw/zinc/25/68/81/168256881.db2.gz NIFAOMSJMGEFTQ-UHFFFAOYSA-N -1 0 140.207 1.984 50 0 in-vitro ADAARM COc1ccc(O[C@H](C)C(=O)[O-])cc1 73634 168256933 /nfs/dbraw/zinc/25/69/33/168256933.db2.gz MIEKOFWWHVOKQX-SSDOTTSWSA-N -1 0 196.202 1.547 50 0 endogenous,in-man ADAARM COc1ccc(OCCC(=O)[O-])cc1 110481 168256954 /nfs/dbraw/zinc/25/69/54/168256954.db2.gz SGTCAUQLJIKBMM-UHFFFAOYSA-N -1 0 196.202 1.549 50 0 in-vitro ADAARM COc1ccc([C@@H]2C[C@H]2C(=O)[O-])cc1 19894097 168257341 /nfs/dbraw/zinc/25/73/41/168257341.db2.gz CCTYOCDEILYYEF-VHSXEESVSA-N -1 0 192.214 1.883 50 0 in-vitro ADAARM COc1ccc([C@@H]2C[C@@H]2C(=O)[O-])cc1 19894095 168257874 /nfs/dbraw/zinc/25/78/74/168257874.db2.gz CCTYOCDEILYYEF-UWVGGRQHSA-N -1 0 192.214 1.883 50 0 ADAARM COc1ccc([C@@H]2O[C@H]2C(=O)[O-])cc1 5360668 168258464 /nfs/dbraw/zinc/25/84/64/168258464.db2.gz CUHUYVNPCQYRLG-DTWKUNHWSA-N -1 0 194.186 1.220 50 0 ADAARM COc1ccc([C@@H]2O[C@@H]2C(=O)[O-])cc1 4063198 168258481 /nfs/dbraw/zinc/25/84/81/168258481.db2.gz CUHUYVNPCQYRLG-IUCAKERBSA-N -1 0 194.186 1.220 50 0 biogenic ADAARM COc1ccc([C@@H](OC)C(=O)[O-])cc1 34370665 168258520 /nfs/dbraw/zinc/25/85/20/168258520.db2.gz WHGLWFDLHAFGMG-SECBINFHSA-N -1 0 196.202 1.467 50 0 ADAARM COc1ccc([C@H]2C[C@@H]2C(=O)[O-])cc1 19894096 168259268 /nfs/dbraw/zinc/25/92/68/168259268.db2.gz CCTYOCDEILYYEF-ZJUUUORDSA-N -1 0 192.214 1.883 50 0 ADAARM COc1ccc([C@H](C)C(=O)[O-])cc1 1760583 168259623 /nfs/dbraw/zinc/25/96/23/168259623.db2.gz KBDLTYNZHQRMQC-ZETCQYMHSA-N -1 0 180.203 1.883 50 0 in-vitro ADAARM COc1ccc([C@H](OC)C(=O)[O-])cc1 34370664 168260076 /nfs/dbraw/zinc/26/00/76/168260076.db2.gz WHGLWFDLHAFGMG-VIFPVBQESA-N -1 0 196.202 1.467 50 0 ADAARM COc1ccc([S@@](=O)[O-])c(C)c1 71499798 168260323 /nfs/dbraw/zinc/26/03/23/168260323.db2.gz IFGNLQZORDQZMT-UHFFFAOYSA-N -1 0 186.232 1.584 50 0 ADAARM COc1ccc([C@H]2C[C@H]2C(=O)[O-])cc1 19894099 168260398 /nfs/dbraw/zinc/26/03/98/168260398.db2.gz CCTYOCDEILYYEF-NXEZZACHSA-N -1 0 192.214 1.883 50 0 ADAARM COc1ccc([S@](=O)[O-])cc1 34541184 168260445 /nfs/dbraw/zinc/26/04/45/168260445.db2.gz YVZWQPOTHRMEQW-UHFFFAOYSA-N -1 0 172.205 1.276 50 0 in-vitro ADAARM COc1ccc([C@H]2O[C@H]2C(=O)[O-])cc1 2102413 168260626 /nfs/dbraw/zinc/26/06/26/168260626.db2.gz CUHUYVNPCQYRLG-RKDXNWHRSA-N -1 0 194.186 1.220 50 0 ADAARM COc1ccc([S@@](=O)[O-])cc1F 82530299 168260633 /nfs/dbraw/zinc/26/06/33/168260633.db2.gz VAMGBBJZOKUPCJ-UHFFFAOYSA-N -1 0 190.195 1.415 50 0 ADAARM COc1ccc([C@H]2O[C@@H]2C(=O)[O-])cc1 5360547 168260691 /nfs/dbraw/zinc/26/06/91/168260691.db2.gz CUHUYVNPCQYRLG-BDAKNGLRSA-N -1 0 194.186 1.220 50 0 ADAARM COc1ccc([S@@](=O)[O-])cc1C 71499795 168260712 /nfs/dbraw/zinc/26/07/12/168260712.db2.gz XTWVVEJUBNEPAE-UHFFFAOYSA-N -1 0 186.232 1.584 50 0 ADAARM COc1ccc2c([O-])cc(=O)oc2c1 58031 168261098 /nfs/dbraw/zinc/26/10/98/168261098.db2.gz MJBHLQMPKBMZSF-UHFFFAOYSA-N -1 0 192.170 1.507 50 0 in-vitro ADAARM COc1ccc2c(c1)CC[C@@H]2C(=O)[O-] 34165313 168261487 /nfs/dbraw/zinc/26/14/87/168261487.db2.gz KWQZTFAAOCBAHM-JTQLQIEISA-N -1 0 192.214 1.810 50 0 ADAARM COc1ccc2c(c1)CC[C@H]2C(=O)[O-] 34165314 168261493 /nfs/dbraw/zinc/26/14/93/168261493.db2.gz KWQZTFAAOCBAHM-SNVBAGLBSA-N -1 0 192.214 1.810 50 0 ADAARM COc1ccc2c(c1)C[C@H](C(=O)[O-])O2 7078258 168261819 /nfs/dbraw/zinc/26/18/19/168261819.db2.gz FAWZPILQQANJKM-SECBINFHSA-N -1 0 194.186 1.083 50 0 in-vitro ADAARM COc1ccc2c(c1)C[C@@H](C(=O)[O-])O2 7078262 168262006 /nfs/dbraw/zinc/26/20/06/168262006.db2.gz FAWZPILQQANJKM-VIFPVBQESA-N -1 0 194.186 1.083 50 0 in-vitro ADAARM COc1ccc2c([O-])cc(=O)[nH]c2c1 100004906 168262177 /nfs/dbraw/zinc/26/21/77/168262177.db2.gz RUWKOLGTLOFEMK-UHFFFAOYSA-N -1 0 191.186 1.242 50 0 in-vitro ADAARM COc1ccc2[nH]c(=O)cc([O-])c2c1 5687045 168262333 /nfs/dbraw/zinc/26/23/33/168262333.db2.gz WESHEVMBMNIKSZ-UHFFFAOYSA-N -1 0 191.186 1.220 50 0 ADAARM COc1ccc2c(c1)[C@@H](C(=O)[O-])CC2 33851946 168263339 /nfs/dbraw/zinc/26/33/39/168263339.db2.gz NYAXSJZIUOHLMW-VIFPVBQESA-N -1 0 192.214 1.810 50 0 in-vitro ADAARM COc1ccc2c(c1)[C@H](C(=O)[O-])CC2 33851945 168263496 /nfs/dbraw/zinc/26/34/96/168263496.db2.gz NYAXSJZIUOHLMW-SECBINFHSA-N -1 0 192.214 1.810 50 0 in-vitro ADAARM COc1ccc2cc(C(=O)[O-])[nH]c2c1 489014 168264745 /nfs/dbraw/zinc/26/47/45/168264745.db2.gz XNBGANWAZJWOHS-UHFFFAOYSA-N -1 0 191.186 1.875 50 0 biogenic ADAARM COc1ccc2oc(=O)cc([O-])c2c1 185259 168265804 /nfs/dbraw/zinc/26/58/04/168265804.db2.gz KFXXRRQBVLINPH-UHFFFAOYSA-N -1 0 192.170 1.507 50 0 biogenic,in-vitro ADAARM COc1ccc2[n-]cc(F)c(=O)c2n1 75411857 168265926 /nfs/dbraw/zinc/26/59/26/168265926.db2.gz BZXHFOPWZZWASH-UHFFFAOYSA-N -1 0 194.165 1.483 50 0 ADAARM COc1ccc2[nH]c(C(=O)[O-])nc2c1 30677821 168266058 /nfs/dbraw/zinc/26/60/58/168266058.db2.gz GYPYWLKJBRSMIM-UHFFFAOYSA-N -1 0 192.174 1.270 50 0 in-vitro ADAARM COc1ccc2ncc(C(=O)[O-])n2c1 89201995 168266114 /nfs/dbraw/zinc/26/61/14/168266114.db2.gz HIUHJNOOMXAGST-UHFFFAOYSA-N -1 0 192.174 1.041 50 0 ADAARM COc1ccc2[nH]c(=O)cc([O-])c2c1 95670344 168266230 /nfs/dbraw/zinc/26/62/30/168266230.db2.gz HBHIHNYMVBNMOI-UHFFFAOYSA-N -1 0 191.186 1.655 50 0 in-vitro ADAARM COc1ccc2[nH]nc(C(=O)[O-])c2c1 2513826 168266840 /nfs/dbraw/zinc/26/68/40/168266840.db2.gz RSERHJPLECECPR-UHFFFAOYSA-N -1 0 192.174 1.270 50 0 in-vitro ADAARM COc1ccc2nc(C(=O)[O-])cn2c1 84352485 168266849 /nfs/dbraw/zinc/26/68/49/168266849.db2.gz IZMWSZOKMOYZDD-UHFFFAOYSA-N -1 0 192.174 1.041 50 0 in-vitro ADAARM COc1cccc(CC(=O)[O-])c1F 75902406 168267318 /nfs/dbraw/zinc/26/73/18/168267318.db2.gz HALRNJGSUZBJGT-UHFFFAOYSA-N -1 0 184.166 1.461 50 0 in-vitro ADAARM COc1cccc(CC(=O)[O-])c1OC 1871361 168267420 /nfs/dbraw/zinc/26/74/20/168267420.db2.gz UZULEJNWMHZSGY-UHFFFAOYSA-N -1 0 196.202 1.331 50 0 in-vitro ADAARM COc1cccc(/C=C/C(=O)[O-])c1 74801 168267488 /nfs/dbraw/zinc/26/74/88/168267488.db2.gz LZPNXAULYJPXEH-AATRIKPKSA-N -1 0 178.187 1.793 50 0 biogenic,in-vitro ADAARM COc1cccc(C2(C(=O)[O-])CC2)n1 83278648 168267525 /nfs/dbraw/zinc/26/75/25/168267525.db2.gz QWOZINGRPSBARY-UHFFFAOYSA-N -1 0 193.202 1.206 50 0 ADAARM COc1cccc(C2(C(=O)[O-])CC2)c1 20357709 168267578 /nfs/dbraw/zinc/26/75/78/168267578.db2.gz OKGXVHRWLUXELM-UHFFFAOYSA-N -1 0 192.214 1.811 50 0 in-vitro ADAARM COc1cccc(CC(=O)[O-])c1O 44224489 168267598 /nfs/dbraw/zinc/26/75/98/168267598.db2.gz TUOUXQPLAUPJOT-UHFFFAOYSA-N -1 0 182.175 1.028 50 0 ADAARM COc1cccc(C(=O)[O-])c1C 2572321 168267607 /nfs/dbraw/zinc/26/76/07/168267607.db2.gz JPCISVSOTKMFPG-UHFFFAOYSA-N -1 0 166.176 1.702 50 0 in-vitro ADAARM COc1cccc(CC(=O)[O-])c1 153280 168267772 /nfs/dbraw/zinc/26/77/72/168267772.db2.gz LEGPZHPSIPPYIO-UHFFFAOYSA-N -1 0 166.176 1.322 50 0 in-man ADAARM COc1cccc(C(=O)[O-])c1F 2577882 168267782 /nfs/dbraw/zinc/26/77/82/168267782.db2.gz AVGWCJLTQZQLCN-UHFFFAOYSA-N -1 0 170.139 1.533 50 0 in-vitro ADAARM COc1cccc(C(=O)[O-])c1O 162392 168267839 /nfs/dbraw/zinc/26/78/39/168267839.db2.gz AUZQQIPZESHNMG-UHFFFAOYSA-N -1 0 168.148 1.099 50 0 biogenic,in-man ADAARM COc1cccc(C(C)(C)C(=O)[O-])n1 98214124 168268162 /nfs/dbraw/zinc/26/81/62/168268162.db2.gz OIUOUKNNDKIAOD-UHFFFAOYSA-N -1 0 195.218 1.452 50 0 ADAARM COc1cccc(C)c1C(=O)[O-] 390855 168268180 /nfs/dbraw/zinc/26/81/80/168268180.db2.gz MICCJGFEXKNBLU-UHFFFAOYSA-N -1 0 166.176 1.702 50 0 in-vitro ADAARM COc1cccc(CCC(=O)[O-])c1F 75902136 168268348 /nfs/dbraw/zinc/26/83/48/168268348.db2.gz JQMDQYQPJUKGMU-UHFFFAOYSA-N -1 0 198.193 1.852 50 0 in-vitro ADAARM COc1cccc(C(=O)[O-])c1C=O 39275149 168268364 /nfs/dbraw/zinc/26/83/64/168268364.db2.gz YIZSVEAVNICESG-UHFFFAOYSA-N -1 0 180.159 1.206 50 0 ADAARM COc1cccc(CCC(=O)[O-])c1 389697 168268388 /nfs/dbraw/zinc/26/83/88/168268388.db2.gz BJJQJLOZWBZEGA-UHFFFAOYSA-N -1 0 180.203 1.712 50 0 endogenous,in-man ADAARM COc1cccc(C(=O)[O-])c1OC 388566 168268454 /nfs/dbraw/zinc/26/84/54/168268454.db2.gz FODBVCSYJKNBLO-UHFFFAOYSA-N -1 0 182.175 1.402 50 0 in-vitro ADAARM COc1cccc(C([O-])=CC(C)=O)c1 100047218 168268462 /nfs/dbraw/zinc/26/84/62/168268462.db2.gz HUXYMKWEORLDII-UHFFFAOYSA-N -1 0 192.214 1.857 50 0 in-vitro ADAARM COc1cccc(/C=C\C(=O)[O-])c1 8580187 168268465 /nfs/dbraw/zinc/26/84/65/168268465.db2.gz LZPNXAULYJPXEH-WAYWQWQTSA-N -1 0 178.187 1.793 50 0 ADAARM COc1cccc(CCC(=O)[O-])n1 78676139 168268543 /nfs/dbraw/zinc/26/85/43/168268543.db2.gz SOKYGEMGIBOLIQ-UHFFFAOYSA-N -1 0 181.191 1.107 50 0 in-vitro ADAARM COc1cccc(COCC(=O)[O-])c1 19505366 168269171 /nfs/dbraw/zinc/26/91/71/168269171.db2.gz LQNKDMKBLOHKKX-UHFFFAOYSA-N -1 0 196.202 1.296 50 0 ADAARM COc1cccc(F)c1CC(=O)[O-] 2567365 168269880 /nfs/dbraw/zinc/26/98/80/168269880.db2.gz SXCFMVORODAUBP-UHFFFAOYSA-N -1 0 184.166 1.461 50 0 in-vitro ADAARM COc1cccc(F)c1C(=O)[O-] 404093 168270023 /nfs/dbraw/zinc/27/00/23/168270023.db2.gz XLNQGZLCGVLNMF-UHFFFAOYSA-N -1 0 170.139 1.533 50 0 in-vitro ADAARM COc1cccc(OCCC(=O)[O-])c1 4257832 168270379 /nfs/dbraw/zinc/27/03/79/168270379.db2.gz JKTUZDBNDYMNLO-UHFFFAOYSA-N -1 0 196.202 1.549 50 0 in-vitro ADAARM COc1cccc(OC)c1C(=O)[O-] 388567 168270435 /nfs/dbraw/zinc/27/04/35/168270435.db2.gz MBIZFBDREVRUHY-UHFFFAOYSA-N -1 0 182.175 1.402 50 0 endogenous,in-man ADAARM COc1cccc(OC)c1[S-] 34827593 168270534 /nfs/dbraw/zinc/27/05/34/168270534.db2.gz XFYHALUXZFWGQO-UHFFFAOYSA-N -1 0 170.233 1.993 50 0 in-vitro ADAARM COc1cccc(NCC(=O)[O-])c1 8702683 168270671 /nfs/dbraw/zinc/27/06/71/168270671.db2.gz SKFZRKRPFROPDR-UHFFFAOYSA-N -1 0 181.191 1.192 50 0 in-vitro ADAARM COc1cccc(O[C@@H](C)C(=O)[O-])c1 4512047 168270842 /nfs/dbraw/zinc/27/08/42/168270842.db2.gz QAVOEPJGKZAZIG-ZETCQYMHSA-N -1 0 196.202 1.547 50 0 in-vitro ADAARM COc1cccc(O[C@H](C)C(=O)[O-])c1 4512048 168271072 /nfs/dbraw/zinc/27/10/72/168271072.db2.gz QAVOEPJGKZAZIG-SSDOTTSWSA-N -1 0 196.202 1.547 50 0 in-vitro ADAARM COc1cccc(OC)c1CC(=O)[O-] 13339706 168271123 /nfs/dbraw/zinc/27/11/23/168271123.db2.gz QFBYQIUBLBNTDO-UHFFFAOYSA-N -1 0 196.202 1.331 50 0 ADAARM COc1cccc([C@@H](C)C(=O)[O-])c1 19726379 168271290 /nfs/dbraw/zinc/27/12/90/168271290.db2.gz SJGKYVCZSNGHPC-SSDOTTSWSA-N -1 0 180.203 1.883 50 0 in-vitro ADAARM COc1cccc(O)c1C(=O)[O-] 160506 168271319 /nfs/dbraw/zinc/27/13/19/168271319.db2.gz AAUQLHHARJUJEH-UHFFFAOYSA-N -1 0 168.148 1.099 50 0 biogenic,in-vitro ADAARM COc1cccc(SCC(=O)[O-])c1 336270 168271330 /nfs/dbraw/zinc/27/13/30/168271330.db2.gz LMSQEBMMWJHLQK-UHFFFAOYSA-N -1 0 198.243 1.872 50 0 in-vitro ADAARM COc1cccc(NCCC(=O)[O-])c1 20133720 168271352 /nfs/dbraw/zinc/27/13/52/168271352.db2.gz GXUUIWAHDCGIFS-UHFFFAOYSA-N -1 0 195.218 1.582 50 0 in-vitro ADAARM COc1cccc([S-])c1 388351 168271408 /nfs/dbraw/zinc/27/14/08/168271408.db2.gz QMVAZEHZOPDGHA-UHFFFAOYSA-N -1 0 140.207 1.984 50 0 in-vitro ADAARM COc1cccc(OCC(=O)[O-])c1 151411 168271699 /nfs/dbraw/zinc/27/16/99/168271699.db2.gz AHDPQRIYMMZJTF-UHFFFAOYSA-N -1 0 182.175 1.159 50 0 in-vitro ADAARM COc1cccc([C@H](C)C(=O)[O-])c1 19726380 168272128 /nfs/dbraw/zinc/27/21/28/168272128.db2.gz SJGKYVCZSNGHPC-ZETCQYMHSA-N -1 0 180.203 1.883 50 0 in-vitro ADAARM COc1cccc([C@H]2O[C@@H]2C(=O)[O-])c1 67801534 168272261 /nfs/dbraw/zinc/27/22/61/168272261.db2.gz PYLUKEGOOLJJDC-BDAKNGLRSA-N -1 0 194.186 1.220 50 0 ADAARM COc1cccc([C@H]2O[C@H]2C(=O)[O-])c1 67801530 168272534 /nfs/dbraw/zinc/27/25/34/168272534.db2.gz PYLUKEGOOLJJDC-RKDXNWHRSA-N -1 0 194.186 1.220 50 0 ADAARM COc1cccc([C@@H]2O[C@@H]2C(=O)[O-])c1 67801536 168272619 /nfs/dbraw/zinc/27/26/19/168272619.db2.gz PYLUKEGOOLJJDC-IUCAKERBSA-N -1 0 194.186 1.220 50 0 ADAARM COc1cccc([C@@H]2O[C@H]2C(=O)[O-])c1 67801533 168272639 /nfs/dbraw/zinc/27/26/39/168272639.db2.gz PYLUKEGOOLJJDC-DTWKUNHWSA-N -1 0 194.186 1.220 50 0 ADAARM COc1cccc2[nH]c(C(=O)[O-])cc12 489156 168272658 /nfs/dbraw/zinc/27/26/58/168272658.db2.gz ZZAVIQXQBBOHBB-UHFFFAOYSA-N -1 0 191.186 1.875 50 0 biogenic,in-vitro ADAARM COc1cccc2c(C(=O)[O-])c[nH]c12 2547987 168272709 /nfs/dbraw/zinc/27/27/09/168272709.db2.gz MSALXMDIYCKASR-UHFFFAOYSA-N -1 0 191.186 1.875 50 0 in-vitro ADAARM COc1cccc([S@@](=O)[O-])c1 34257281 168272779 /nfs/dbraw/zinc/27/27/79/168272779.db2.gz HOYVIXAASVMDMN-UHFFFAOYSA-N -1 0 172.205 1.276 50 0 ADAARM COc1cccc([C@H]2C[C@@H]2C(=O)[O-])c1 20392268 168272843 /nfs/dbraw/zinc/27/28/43/168272843.db2.gz SEQTZPLHSZFWIY-ZJUUUORDSA-N -1 0 192.214 1.883 50 0 in-vitro ADAARM COc1cccc([C@H]2C[C@H]2C(=O)[O-])c1 31829277 168272867 /nfs/dbraw/zinc/27/28/67/168272867.db2.gz SEQTZPLHSZFWIY-NXEZZACHSA-N -1 0 192.214 1.883 50 0 in-vitro ADAARM COc1cccc2[nH]cc(C(=O)[O-])c12 2547989 168273002 /nfs/dbraw/zinc/27/30/02/168273002.db2.gz CWWWWJZMLMUDIM-UHFFFAOYSA-N -1 0 191.186 1.875 50 0 in-vitro ADAARM COc1cccc([C@@H]2C[C@@H]2C(=O)[O-])c1 20392266 168273006 /nfs/dbraw/zinc/27/30/06/168273006.db2.gz SEQTZPLHSZFWIY-UWVGGRQHSA-N -1 0 192.214 1.883 50 0 in-vitro ADAARM COc1cccc([C@@H]2C[C@H]2C(=O)[O-])c1 31829276 168273034 /nfs/dbraw/zinc/27/30/34/168273034.db2.gz SEQTZPLHSZFWIY-VHSXEESVSA-N -1 0 192.214 1.883 50 0 in-vitro ADAARM COc1cccc2c(C(=O)[O-])cnn12 96320954 168273182 /nfs/dbraw/zinc/27/31/82/168273182.db2.gz DFTMUTQRNVENKC-UHFFFAOYSA-N -1 0 192.174 1.041 50 0 ADAARM COc1cccc2c(C(=O)[O-])n[nH]c12 2547960 168273240 /nfs/dbraw/zinc/27/32/40/168273240.db2.gz DSUBKQPNJIQYOT-UHFFFAOYSA-N -1 0 192.174 1.270 50 0 ADAARM COc1cccc2c([O-])cc(=O)[nH]c12 12341507 168273521 /nfs/dbraw/zinc/27/35/21/168273521.db2.gz ASLMYMBTHPUUJA-UHFFFAOYSA-N -1 0 191.186 1.655 50 0 ADAARM COc1cccc2scc([O-])c12 38880935 168274226 /nfs/dbraw/zinc/27/42/26/168274226.db2.gz ARQJATDEYFRVBO-UHFFFAOYSA-N -1 0 180.228 1.984 50 0 ADAARM COc1cccc2c([O-])cc(=O)oc12 199771443 168274465 /nfs/dbraw/zinc/27/44/65/168274465.db2.gz ABCLPXHJIKFYLL-UHFFFAOYSA-N -1 0 192.170 1.507 50 0 ADAARM COc1cccc2c1[C@@H](C(=O)[O-])CC2 57488486 168275152 /nfs/dbraw/zinc/27/51/52/168275152.db2.gz YTRPVQNMQBEQTH-QMMMGPOBSA-N -1 0 192.214 1.810 50 0 in-vitro ADAARM COc1cccc2c1[C@H](C(=O)[O-])CC2 57488484 168275721 /nfs/dbraw/zinc/27/57/21/168275721.db2.gz YTRPVQNMQBEQTH-MRVPVSSYSA-N -1 0 192.214 1.810 50 0 in-vitro ADAARM COc1cccc2[nH]nc(C(=O)[O-])c12 14985008 168276055 /nfs/dbraw/zinc/27/60/55/168276055.db2.gz UNCWFHMSYTUYDL-UHFFFAOYSA-N -1 0 192.174 1.270 50 0 in-vitro ADAARM COc1cccc2cc(C(=O)[O-])[nH]c12 6019177 168276453 /nfs/dbraw/zinc/27/64/53/168276453.db2.gz WYPRTJYUDCZXGF-UHFFFAOYSA-N -1 0 191.186 1.875 50 0 ADAARM COc1cccc2oc(=O)cc([O-])c12 199269868 168276577 /nfs/dbraw/zinc/27/65/77/168276577.db2.gz LFFCJEOKCYTBDD-UHFFFAOYSA-N -1 0 192.170 1.507 50 0 ADAARM COc1ccccc1-c1nc(=O)o[n-]1 21365166 168276750 /nfs/dbraw/zinc/27/67/50/168276750.db2.gz MSTIXYRDYWLYJY-UHFFFAOYSA-N -1 0 192.174 1.451 50 0 ADAARM COc1ccccc1/C=C\C(=O)[O-] 4528951 168276771 /nfs/dbraw/zinc/27/67/71/168276771.db2.gz FEGVSPGUHMGGBO-SREVYHEPSA-N -1 0 178.187 1.793 50 0 in-vitro ADAARM COc1ccccc1/C=C/C(=O)[O-] 149577 168276861 /nfs/dbraw/zinc/27/68/61/168276861.db2.gz FEGVSPGUHMGGBO-VOTSOKGWSA-N -1 0 178.187 1.793 50 0 biogenic,in-vitro ADAARM COc1ccccc1[C@H]1C[C@@H]1C(=O)[O-] 20391996 168277482 /nfs/dbraw/zinc/27/74/82/168277482.db2.gz QWTOSVJYKMLFEP-BDAKNGLRSA-N -1 0 192.214 1.883 50 0 ADAARM COc1ccccc1[C@@H]1O[C@@H]1C(=O)[O-] 1702952 168277492 /nfs/dbraw/zinc/27/74/92/168277492.db2.gz YGWHNUMBAAAKPS-IUCAKERBSA-N -1 0 194.186 1.220 50 0 ADAARM COc1ccccc1[C@H]1C[C@H]1C(=O)[O-] 31829257 168277612 /nfs/dbraw/zinc/27/76/12/168277612.db2.gz QWTOSVJYKMLFEP-RKDXNWHRSA-N -1 0 192.214 1.883 50 0 ADAARM COc1ccccc1[S@](=O)[O-] 15769048 168277626 /nfs/dbraw/zinc/27/76/26/168277626.db2.gz FLEOBKHAPXSNGY-UHFFFAOYSA-N -1 0 172.205 1.276 50 0 in-vitro ADAARM COc1ccccc1[C@@H]1O[C@H]1C(=O)[O-] 1702954 168277647 /nfs/dbraw/zinc/27/76/47/168277647.db2.gz YGWHNUMBAAAKPS-DTWKUNHWSA-N -1 0 194.186 1.220 50 0 ADAARM COc1ccccc1[C@H]1O[C@H]1C(=O)[O-] 1702955 168277808 /nfs/dbraw/zinc/27/78/08/168277808.db2.gz YGWHNUMBAAAKPS-RKDXNWHRSA-N -1 0 194.186 1.220 50 0 ADAARM COc1ccn2ccnc2c1C(=O)[O-] 89202635 168277942 /nfs/dbraw/zinc/27/79/42/168277942.db2.gz AYKFTXZIWVTYQM-UHFFFAOYSA-N -1 0 192.174 1.041 50 0 ADAARM COc1cccnc1C(C)(C)C(=O)[O-] 98214094 168278121 /nfs/dbraw/zinc/27/81/21/168278121.db2.gz WAYFUUNEOQRPAM-UHFFFAOYSA-N -1 0 195.218 1.452 50 0 ADAARM COc1ccccc1[C@H]1O[C@@H]1C(=O)[O-] 1702953 168278175 /nfs/dbraw/zinc/27/81/75/168278175.db2.gz YGWHNUMBAAAKPS-BDAKNGLRSA-N -1 0 194.186 1.220 50 0 ADAARM COc1ccnc(C(=O)[O-])c1C 97447443 168278270 /nfs/dbraw/zinc/27/82/70/168278270.db2.gz FJMADWMAKBONLU-UHFFFAOYSA-N -1 0 167.164 1.097 50 0 ADAARM COc1ccccc1[C@H](OC)C(=O)[O-] 88189372 168278451 /nfs/dbraw/zinc/27/84/51/168278451.db2.gz DIALDHOCFXDVAH-VIFPVBQESA-N -1 0 196.202 1.467 50 0 ADAARM COc1ccccc1[C@H](C)C(=O)[O-] 401335 168278513 /nfs/dbraw/zinc/27/85/13/168278513.db2.gz NUSLQDOXLCYVTQ-ZETCQYMHSA-N -1 0 180.203 1.883 50 0 in-vitro ADAARM COc1ccnc(C2(C(=O)[O-])CC2)c1 75086750 168278581 /nfs/dbraw/zinc/27/85/81/168278581.db2.gz LFQGUEGXPAMXEH-UHFFFAOYSA-N -1 0 193.202 1.206 50 0 ADAARM COc1ccn2cc(C(=O)[O-])nc2c1 84352481 168278731 /nfs/dbraw/zinc/27/87/31/168278731.db2.gz MGQAEKZHTQUATF-UHFFFAOYSA-N -1 0 192.174 1.041 50 0 in-vitro ADAARM COc1cccn2cc(C(=O)[O-])nc12 36222702 168278743 /nfs/dbraw/zinc/27/87/43/168278743.db2.gz KYIVMSMDDXMNOA-UHFFFAOYSA-N -1 0 192.174 1.041 50 0 in-vitro ADAARM COc1ccn2ncc(C(=O)[O-])c2c1 71372376 168278831 /nfs/dbraw/zinc/27/88/31/168278831.db2.gz MYQWMXXRZQCCHN-UHFFFAOYSA-N -1 0 192.174 1.041 50 0 ADAARM COc1cccnc1CCC(=O)[O-] 83273916 168278879 /nfs/dbraw/zinc/27/88/79/168278879.db2.gz YTGHQTCQVYPJID-UHFFFAOYSA-N -1 0 181.191 1.107 50 0 in-vitro ADAARM COc1ccn2c(C(=O)[O-])cnc2c1 89202142 168278884 /nfs/dbraw/zinc/27/88/84/168278884.db2.gz MSNJGLIZTIZCLS-UHFFFAOYSA-N -1 0 192.174 1.041 50 0 in-vitro ADAARM COc1cccnc1C1(C(=O)[O-])CC1 83278646 168278886 /nfs/dbraw/zinc/27/88/86/168278886.db2.gz QJPDWZMBNKZWKY-UHFFFAOYSA-N -1 0 193.202 1.206 50 0 ADAARM COc1ccsc1C(=O)[O-] 1396995 168279303 /nfs/dbraw/zinc/27/93/03/168279303.db2.gz LSSMRBBQCHSDNS-UHFFFAOYSA-N -1 0 158.178 1.455 50 0 in-vitro ADAARM COc1cnc(C(F)(F)F)[n-]c1=O 16698758 168279326 /nfs/dbraw/zinc/27/93/26/168279326.db2.gz WSVRCCWDOQCOKA-UHFFFAOYSA-N -1 0 194.112 1.210 50 0 ADAARM COc1cnc(Cl)c(C(=O)[O-])c1 39316981 168279478 /nfs/dbraw/zinc/27/94/78/168279478.db2.gz AJKXOHPNDQHYDM-UHFFFAOYSA-N -1 0 187.582 1.442 50 0 in-vitro ADAARM COc1cnc(C)cc1C(=O)[O-] 98103326 168279516 /nfs/dbraw/zinc/27/95/16/168279516.db2.gz HDLPWXZKGGFVRT-UHFFFAOYSA-N -1 0 167.164 1.097 50 0 ADAARM COc1cnc(C(=O)[O-])cc1Cl 95761295 168279597 /nfs/dbraw/zinc/27/95/97/168279597.db2.gz PCBUUNZNBZYPNJ-UHFFFAOYSA-N -1 0 187.582 1.442 50 0 in-vitro ADAARM COc1cnc(C(=O)[O-])c(C)c1 113546505 168279731 /nfs/dbraw/zinc/27/97/31/168279731.db2.gz DBNKNBWKNLLPLN-UHFFFAOYSA-N -1 0 167.164 1.097 50 0 in-vitro ADAARM COc1cnc(C(=O)[O-])c(Cl)c1 91301506 168279766 /nfs/dbraw/zinc/27/97/66/168279766.db2.gz NYOBDBZFHLWEJL-UHFFFAOYSA-N -1 0 187.582 1.442 50 0 ADAARM COc1ccnc(Cl)c1C(=O)[O-] 98086085 168280286 /nfs/dbraw/zinc/28/02/86/168280286.db2.gz ZBHVWHBZHRBHRQ-UHFFFAOYSA-N -1 0 187.582 1.442 50 0 in-vitro ADAARM COc1cncc(/C=C/C(=O)[O-])c1 34300089 168281148 /nfs/dbraw/zinc/28/11/48/168281148.db2.gz MSXLMJSPKJQXBE-NSCUHMNNSA-N -1 0 179.175 1.188 50 0 in-vitro ADAARM COc1cncc(Cl)c1C(=O)[O-] 38950362 168281550 /nfs/dbraw/zinc/28/15/50/168281550.db2.gz PAUHOSGGUVTDAE-UHFFFAOYSA-N -1 0 187.582 1.442 50 0 in-vitro ADAARM COc1cncc(CCC(=O)[O-])c1 95347890 168281666 /nfs/dbraw/zinc/28/16/66/168281666.db2.gz HPNFHDVAEVPXQT-UHFFFAOYSA-N -1 0 181.191 1.107 50 0 in-vitro ADAARM COc1cnc2[nH]cc(C(=O)[O-])c2c1 44712759 168281976 /nfs/dbraw/zinc/28/19/76/168281976.db2.gz XYCDATHBLOHRCZ-UHFFFAOYSA-N -1 0 192.174 1.270 50 0 in-vitro ADAARM COc1cncc(C(=O)[O-])c1C 97447441 168282002 /nfs/dbraw/zinc/28/20/02/168282002.db2.gz XAMYHQRTBWLEQO-UHFFFAOYSA-N -1 0 167.164 1.097 50 0 in-vitro ADAARM COc1nc(C)ccc1C(=O)[O-] 31775917 168282654 /nfs/dbraw/zinc/28/26/54/168282654.db2.gz CLNDEEXLZYTRKR-UHFFFAOYSA-N -1 0 167.164 1.097 50 0 in-vitro ADAARM COc1csc(C(=O)[O-])c1OC 75578422 168282936 /nfs/dbraw/zinc/28/29/36/168282936.db2.gz TYTHJHBOCYLVCY-UHFFFAOYSA-N -1 0 188.204 1.464 50 0 ADAARM COc1csc(C(=O)[O-])c1 20080825 168283162 /nfs/dbraw/zinc/28/31/62/168283162.db2.gz RZKNUGQFDJQRJO-UHFFFAOYSA-N -1 0 158.178 1.455 50 0 in-vitro ADAARM COc1nc(C)cc(C)c1C(=O)[O-] 84519 168283382 /nfs/dbraw/zinc/28/33/82/168283382.db2.gz OILYJALBGQMVGR-UHFFFAOYSA-N -1 0 181.191 1.405 50 0 in-vitro ADAARM COc1nc(C)c(C(=O)[O-])s1 19093085 168283524 /nfs/dbraw/zinc/28/35/24/168283524.db2.gz NNMGTKSNBXYSER-UHFFFAOYSA-N -1 0 173.193 1.158 50 0 in-vitro ADAARM COc1nc(C(=O)[O-])ccc1Cl 71256517 168283587 /nfs/dbraw/zinc/28/35/87/168283587.db2.gz UPTNUQSNINVJKT-UHFFFAOYSA-N -1 0 187.582 1.442 50 0 in-vitro ADAARM COc1cscc1C(=O)[O-] 160870 168283693 /nfs/dbraw/zinc/28/36/93/168283693.db2.gz KEYPLCJVNVJJQK-UHFFFAOYSA-N -1 0 158.178 1.455 50 0 in-vitro ADAARM COc1nc(C(F)(F)F)cc(=O)[n-]1 39117342 168284006 /nfs/dbraw/zinc/28/40/06/168284006.db2.gz ILOOCRYHYUMTKL-UHFFFAOYSA-N -1 0 194.112 1.210 50 0 in-vitro ADAARM COc1nc2c(cc1C(=O)[O-])CCC2 19089893 168284121 /nfs/dbraw/zinc/28/41/21/168284121.db2.gz KYIDUKKOMMQHMY-UHFFFAOYSA-N -1 0 193.202 1.277 50 0 in-vitro ADAARM COc1nc(Cl)ccc1C(=O)[O-] 59953278 168284187 /nfs/dbraw/zinc/28/41/87/168284187.db2.gz BWEDPOXJDWAJGX-UHFFFAOYSA-N -1 0 187.582 1.442 50 0 in-vitro ADAARM COc1nc2[nH]ccc2cc1C(=O)[O-] 95937305 168284874 /nfs/dbraw/zinc/28/48/74/168284874.db2.gz OFECBEHVWNGOTM-UHFFFAOYSA-N -1 0 192.174 1.270 50 0 ADAARM COc1ncc(C(=O)[O-])cc1C 72221933 168285785 /nfs/dbraw/zinc/28/57/85/168285785.db2.gz XJXUPIMYYIFYBX-UHFFFAOYSA-N -1 0 167.164 1.097 50 0 in-vitro ADAARM COc1ncc(Cl)cc1C(=O)[O-] 32911355 168286126 /nfs/dbraw/zinc/28/61/26/168286126.db2.gz DPIJNAABZCWXFD-UHFFFAOYSA-N -1 0 187.582 1.442 50 0 in-vitro ADAARM COc1ncc(C(=O)[O-])cc1Cl 2539938 168286273 /nfs/dbraw/zinc/28/62/73/168286273.db2.gz FUBFUAARMGZWPE-UHFFFAOYSA-N -1 0 187.582 1.442 50 0 in-vitro ADAARM COc1ncc(C)cc1C(=O)[O-] 39961303 168286529 /nfs/dbraw/zinc/28/65/29/168286529.db2.gz SXAHXCKRWVFPKB-UHFFFAOYSA-N -1 0 167.164 1.097 50 0 in-vitro ADAARM COc1nccc(C(=O)[O-])c1C 71863951 168287434 /nfs/dbraw/zinc/28/74/34/168287434.db2.gz KFDYCRPBLIHWCR-UHFFFAOYSA-N -1 0 167.164 1.097 50 0 ADAARM COc1ncccc1/C=C/C(=O)[O-] 12359562 168287644 /nfs/dbraw/zinc/28/76/44/168287644.db2.gz MTVRDAQJMCORAQ-SNAWJCMRSA-N -1 0 179.175 1.188 50 0 ADAARM COc1ncccc1CCC(=O)[O-] 83823286 168287787 /nfs/dbraw/zinc/28/77/87/168287787.db2.gz NCTIRVTVGMLEBW-UHFFFAOYSA-N -1 0 181.191 1.107 50 0 in-vitro ADAARM COc1nccc2c(C(=O)[O-])c[nH]c12 44713172 168288334 /nfs/dbraw/zinc/28/83/34/168288334.db2.gz FPAVTJNQFCYODW-UHFFFAOYSA-N -1 0 192.174 1.270 50 0 in-vitro ADAARM COc1nccc(Cl)c1C(=O)[O-] 95761212 168288533 /nfs/dbraw/zinc/28/85/33/168288533.db2.gz UEVADXSCNZVVQF-UHFFFAOYSA-N -1 0 187.582 1.442 50 0 in-vitro ADAARM COc1nccc(C(=O)[O-])c1Cl 72482152 168288963 /nfs/dbraw/zinc/28/89/63/168288963.db2.gz GLKKQNFVOGCQFU-UHFFFAOYSA-N -1 0 187.582 1.442 50 0 in-vitro ADAARM CP(C)(=O)c1ccccc1C(=O)[O-] 277808 168289670 /nfs/dbraw/zinc/28/96/70/168289670.db2.gz ZVUKMPRMHHHNQW-UHFFFAOYSA-N -1 0 198.158 1.633 50 0 ADAARM CP(C)(=O)c1cccc(C(=O)[O-])c1 301408 168289753 /nfs/dbraw/zinc/28/97/53/168289753.db2.gz OVFGCNZVBFMNAT-UHFFFAOYSA-N -1 0 198.158 1.633 50 0 ADAARM COn1cc(C(=O)[O-])c2ccccc21 6019396 168290203 /nfs/dbraw/zinc/29/02/03/168290203.db2.gz NYXZLEZAQMDQPX-UHFFFAOYSA-N -1 0 191.186 1.398 50 0 biogenic ADAARM COc1sccc1C(=O)[O-] 39258742 168290935 /nfs/dbraw/zinc/29/09/35/168290935.db2.gz KNSMYEOGUCQNPB-UHFFFAOYSA-N -1 0 158.178 1.455 50 0 ADAARM CP(C)(=O)CCC(=O)[O-] 301406 168290962 /nfs/dbraw/zinc/29/09/62/168290962.db2.gz YXTRSSULJNSBFN-UHFFFAOYSA-N -1 0 150.114 1.084 50 0 ADAARM CS(=O)(=O)c1ccc([S-])cc1 35348147 168294978 /nfs/dbraw/zinc/29/49/78/168294978.db2.gz KNYOZQSRZUOPRI-UHFFFAOYSA-N -1 0 188.273 1.379 50 0 in-vitro ADAARM CS(=O)(=O)c1ccccc1[S-] 35348396 168295727 /nfs/dbraw/zinc/29/57/27/168295727.db2.gz ZLOGESSJTFSWKR-UHFFFAOYSA-N -1 0 188.273 1.379 50 0 in-vitro ADAARM CSC(C)(C)C(=O)[O-] 39256277 168296116 /nfs/dbraw/zinc/29/61/16/168296116.db2.gz CDFNSDKSYUXWQO-UHFFFAOYSA-N -1 0 134.200 1.213 50 0 ADAARM CSC1(C(=O)[O-])CCC1 39065929 168296267 /nfs/dbraw/zinc/29/62/67/168296267.db2.gz VYIRBKPXROSGEQ-UHFFFAOYSA-N -1 0 146.211 1.357 50 0 in-vitro ADAARM CSC(=S)NCCCC(=O)[O-] 71774281 168297197 /nfs/dbraw/zinc/29/71/97/168297197.db2.gz JQATYBMVAFRQNM-UHFFFAOYSA-N -1 0 193.293 1.089 50 0 ADAARM CSCC(C)(C)C(=O)[O-] 34236408 168298958 /nfs/dbraw/zinc/29/89/58/168298958.db2.gz FQIWBMWNNPWQTI-UHFFFAOYSA-N -1 0 148.227 1.460 50 0 in-vitro ADAARM CSCCCC(=O)[O-] 6019705 168299731 /nfs/dbraw/zinc/29/97/31/168299731.db2.gz VDSUAILXEZKWIZ-UHFFFAOYSA-N -1 0 134.200 1.214 50 0 in-vitro ADAARM C[C@H](OCc1ccncc1)C(=O)[O-] 135514154 343964689 /nfs/dbraw/zinc/96/46/89/343964689.db2.gz HVQSRRJNRHSNEF-ZETCQYMHSA-N -1 0 181.191 1.071 50 0 ADAARM CSCCCCCC(=O)[O-] 38996204 168300553 /nfs/dbraw/zinc/30/05/53/168300553.db2.gz IXKKFBLONLRKMR-UHFFFAOYSA-N -1 0 162.254 1.994 50 0 ADAARM CSCCCCC(=O)[O-] 14589132 168300725 /nfs/dbraw/zinc/30/07/25/168300725.db2.gz ANODPCBOJOJJDK-UHFFFAOYSA-N -1 0 148.227 1.604 50 0 in-vitro ADAARM CSCC[C@@H](C(=O)[O-])n1cccc1 19261531 168301349 /nfs/dbraw/zinc/30/13/49/168301349.db2.gz GRDNIFBDBJCFGX-QMMMGPOBSA-N -1 0 199.275 1.867 50 0 ADAARM CSC[C@@H](C)C(=O)[O-] 34128013 168301905 /nfs/dbraw/zinc/30/19/05/168301905.db2.gz LJGHYEQLQGHZJS-SCSAIBSYSA-N -1 0 134.200 1.070 50 0 in-vitro ADAARM CSCC[C@H](C(=O)[O-])n1cccc1 19261533 168302465 /nfs/dbraw/zinc/30/24/65/168302465.db2.gz GRDNIFBDBJCFGX-MRVPVSSYSA-N -1 0 199.275 1.867 50 0 ADAARM CSC[C@H](C)C(=O)[O-] 34128011 168304241 /nfs/dbraw/zinc/30/42/41/168304241.db2.gz LJGHYEQLQGHZJS-BYPYZUCNSA-N -1 0 134.200 1.070 50 0 in-vitro ADAARM CSCc1cccnc1C(=O)[O-] 62766702 168304533 /nfs/dbraw/zinc/30/45/33/168304533.db2.gz HEHAGHLFSPCACP-UHFFFAOYSA-N -1 0 183.232 1.643 50 0 in-vitro ADAARM CSCc1ccc(C(=O)[O-])o1 2619089 168304710 /nfs/dbraw/zinc/30/47/10/168304710.db2.gz XGXXQCKZGHPNSE-UHFFFAOYSA-N -1 0 172.205 1.841 50 0 in-vitro ADAARM CS[C@@H](C(=O)[O-])C(C)(C)C 95348159 168305762 /nfs/dbraw/zinc/30/57/62/168305762.db2.gz AAZGYBWJHDIPMX-YFKPBYRVSA-N -1 0 162.254 1.849 50 0 ADAARM CS[C@@H](C)CCC(=O)[O-] 50955987 168306448 /nfs/dbraw/zinc/30/64/48/168306448.db2.gz XFPKXJGAGPLNNE-YFKPBYRVSA-N -1 0 148.227 1.603 50 0 in-vitro ADAARM CS[C@@H](C)CC(=O)[O-] 5734781 168306492 /nfs/dbraw/zinc/30/64/92/168306492.db2.gz QWAKSOMWGWIYQP-BYPYZUCNSA-N -1 0 134.200 1.213 50 0 ADAARM CS[C@@H](C(=O)[O-])C(C)C 38063403 168306545 /nfs/dbraw/zinc/30/65/45/168306545.db2.gz GOOVJDJKUPKFBP-RXMQYKEDSA-N -1 0 148.227 1.459 50 0 ADAARM CS[C@@H]1CCC[C@@H]1C(=O)[O-] 62766666 168306582 /nfs/dbraw/zinc/30/65/82/168306582.db2.gz MWERMNICRWLMSW-NTSWFWBYSA-N -1 0 160.238 1.603 50 0 in-vitro ADAARM CS[C@@H]1CCC[C@H]1C(=O)[O-] 62766668 168306911 /nfs/dbraw/zinc/30/69/11/168306911.db2.gz MWERMNICRWLMSW-PHDIDXHHSA-N -1 0 160.238 1.603 50 0 in-vitro ADAARM CSCc1n[n-]c(=S)o1 13120718 168306924 /nfs/dbraw/zinc/30/69/24/168306924.db2.gz XSBNZQOVLWBDMP-UHFFFAOYSA-N -1 0 162.239 1.221 50 0 in-vitro ADAARM CS[C@H]1CCC[C@H]1C(=O)[O-] 62766669 168307351 /nfs/dbraw/zinc/30/73/51/168307351.db2.gz MWERMNICRWLMSW-RITPCOANSA-N -1 0 160.238 1.603 50 0 in-vitro ADAARM CS[C@H](C(=O)[O-])C(C)(C)C 95348158 168307410 /nfs/dbraw/zinc/30/74/10/168307410.db2.gz AAZGYBWJHDIPMX-RXMQYKEDSA-N -1 0 162.254 1.849 50 0 ADAARM CS[C@H](C)CC(=O)[O-] 5751156 168307546 /nfs/dbraw/zinc/30/75/46/168307546.db2.gz QWAKSOMWGWIYQP-SCSAIBSYSA-N -1 0 134.200 1.213 50 0 ADAARM CS[C@H](C)CCC(=O)[O-] 50955991 168307837 /nfs/dbraw/zinc/30/78/37/168307837.db2.gz XFPKXJGAGPLNNE-RXMQYKEDSA-N -1 0 148.227 1.603 50 0 in-vitro ADAARM CS[C@H]1CCC[C@@H]1C(=O)[O-] 62766667 168308165 /nfs/dbraw/zinc/30/81/65/168308165.db2.gz MWERMNICRWLMSW-WDSKDSINSA-N -1 0 160.238 1.603 50 0 in-vitro ADAARM CS[C@H](C(=O)[O-])C(C)C 38063402 168308504 /nfs/dbraw/zinc/30/85/04/168308504.db2.gz GOOVJDJKUPKFBP-YFKPBYRVSA-N -1 0 148.227 1.459 50 0 ADAARM CSc1cc(C(=O)[O-])ccc1N 8390515 168309007 /nfs/dbraw/zinc/30/90/07/168309007.db2.gz MHHCJLGVHNXIDJ-UHFFFAOYSA-N -1 0 183.232 1.689 50 0 in-vitro ADAARM CSc1cc(C(=O)[O-])ccn1 38063444 168309301 /nfs/dbraw/zinc/30/93/01/168309301.db2.gz KNSRPLWLSAKKIO-UHFFFAOYSA-N -1 0 169.205 1.502 50 0 ADAARM CSc1cc(C=O)ccc1[O-] 90556912 168309405 /nfs/dbraw/zinc/30/94/05/168309405.db2.gz RLCCVYXEGMAEJW-UHFFFAOYSA-N -1 0 168.217 1.927 50 0 in-vitro ADAARM CSc1[nH]c(=O)cc(C)c1C(=O)[O-] 3888518 168309585 /nfs/dbraw/zinc/30/95/85/168309585.db2.gz CJGDBMKBUQJAFY-UHFFFAOYSA-N -1 0 199.231 1.103 50 0 in-vitro ADAARM CSc1cc(C(=O)[O-])co1 328579355 168309988 /nfs/dbraw/zinc/30/99/88/168309988.db2.gz CHTXNWPABCMYSJ-UHFFFAOYSA-N -1 0 158.178 1.700 50 0 ADAARM CSc1ccc(C(=O)[O-])cn1 335029 168310754 /nfs/dbraw/zinc/31/07/54/168310754.db2.gz LOXVLEHIADFMDD-UHFFFAOYSA-N -1 0 169.205 1.502 50 0 in-vitro ADAARM CSc1ccc(O)c(C(=O)[O-])c1 4787230 168311057 /nfs/dbraw/zinc/31/10/57/168311057.db2.gz DATDARDTUZHWMK-UHFFFAOYSA-N -1 0 184.216 1.812 50 0 in-vitro ADAARM CSc1ccc(N)cc1C(=O)[O-] 38064087 168311312 /nfs/dbraw/zinc/31/13/12/168311312.db2.gz SMVYKRHYDNFARE-UHFFFAOYSA-N -1 0 183.232 1.689 50 0 ADAARM CSc1ccc(C(=O)[O-])o1 50909683 168311481 /nfs/dbraw/zinc/31/14/81/168311481.db2.gz PNYVTYSSGKJUSE-UHFFFAOYSA-N -1 0 158.178 1.700 50 0 in-vitro ADAARM CSc1ccc(OCC(=O)[O-])cc1 2559881 168311598 /nfs/dbraw/zinc/31/15/98/168311598.db2.gz OVKQUYSTJGUONY-UHFFFAOYSA-N -1 0 198.243 1.872 50 0 ADAARM CSc1cccc(C(=O)[O-])n1 335034 168311983 /nfs/dbraw/zinc/31/19/83/168311983.db2.gz KDCZJBIMHDPTJP-UHFFFAOYSA-N -1 0 169.205 1.502 50 0 ADAARM CSc1ccccc1OCC(=O)[O-] 14007639 168312082 /nfs/dbraw/zinc/31/20/82/168312082.db2.gz FMIXTGCPNDLWNP-UHFFFAOYSA-N -1 0 198.243 1.872 50 0 in-vitro ADAARM CSc1cccnc1C(=O)[O-] 39213894 168312478 /nfs/dbraw/zinc/31/24/78/168312478.db2.gz NGRLXBWYDYLQLI-UHFFFAOYSA-N -1 0 169.205 1.502 50 0 ADAARM CSc1cccc(C(=O)[O-])c1O 95712426 168312541 /nfs/dbraw/zinc/31/25/41/168312541.db2.gz TZRMFKCHBWZNIF-UHFFFAOYSA-N -1 0 184.216 1.812 50 0 ADAARM CSc1ccc([S@@](=O)[O-])cc1 82530168 168312952 /nfs/dbraw/zinc/31/29/52/168312952.db2.gz RZIZUQDVYMMKPV-UHFFFAOYSA-N -1 0 188.273 1.989 50 0 ADAARM CSc1nc(C(=O)[O-])cs1 19093647 168313672 /nfs/dbraw/zinc/31/36/72/168313672.db2.gz KTXGEQDZJYTMBM-UHFFFAOYSA-N -1 0 175.234 1.563 50 0 in-vitro ADAARM CSc1cncc(C(=O)[O-])c1 335012 168314633 /nfs/dbraw/zinc/31/46/33/168314633.db2.gz FQCSMNSGVUHKKF-UHFFFAOYSA-N -1 0 169.205 1.502 50 0 in-vitro ADAARM CSc1nc(C)nc(C)c1C(=O)[O-] 12505297 168315128 /nfs/dbraw/zinc/31/51/28/168315128.db2.gz SGMMJXDBNPPTOD-UHFFFAOYSA-N -1 0 198.247 1.514 50 0 in-vitro ADAARM CSc1nc(C)cc(C(=O)[O-])n1 32628029 168315159 /nfs/dbraw/zinc/31/51/59/168315159.db2.gz IKUATPPOUXOXJY-UHFFFAOYSA-N -1 0 184.220 1.205 50 0 in-vitro ADAARM CSc1nc2[n-]cnc(=O)c2s1 6995910 168315655 /nfs/dbraw/zinc/31/56/55/168315655.db2.gz SQCCFCWTEILHEB-UHFFFAOYSA-N -1 0 199.260 1.102 50 0 ADAARM CSc1ncc(F)c(=O)[n-]1 8952557 168315917 /nfs/dbraw/zinc/31/59/17/168315917.db2.gz VSCLCCQOVQNZLO-UHFFFAOYSA-N -1 0 160.173 1.043 50 0 ADAARM CSc1ncc(Cl)c(=O)[n-]1 8469245 168316216 /nfs/dbraw/zinc/31/62/16/168316216.db2.gz UXTNYZWGVQQIEW-UHFFFAOYSA-N -1 0 176.628 1.558 50 0 ADAARM CSc1nnc(C(C)(C)C)c(=O)[n-]1 4624403 168316490 /nfs/dbraw/zinc/31/64/90/168316490.db2.gz MIWRSUQXSCLDNV-UHFFFAOYSA-N -1 0 199.279 1.597 50 0 ADAARM CSc1ncccc1C(=O)[O-] 91633 168316708 /nfs/dbraw/zinc/31/67/08/168316708.db2.gz COPSJQVPEUUOKY-UHFFFAOYSA-N -1 0 169.205 1.502 50 0 in-vitro ADAARM CSc1ncc(C(=O)[O-])c(C)n1 2578169 168316915 /nfs/dbraw/zinc/31/69/15/168316915.db2.gz AOPKZVQATOWLNA-UHFFFAOYSA-N -1 0 184.220 1.205 50 0 in-vitro ADAARM CSc1ncc(/C=C/C(=O)[O-])cn1 14608594 168316978 /nfs/dbraw/zinc/31/69/78/168316978.db2.gz WPRBLLNMSHVARX-NSCUHMNNSA-N -1 0 196.231 1.296 50 0 in-vitro ADAARM CSc1nsc(C)c1C(=O)[O-] 2508369 168317325 /nfs/dbraw/zinc/31/73/25/168317325.db2.gz JZFLOFPBDHTWCO-UHFFFAOYSA-N -1 0 189.261 1.872 50 0 ADAARM CSc1n[n-]c(=S)s1 2269606 168317417 /nfs/dbraw/zinc/31/74/17/168317417.db2.gz CFWGYKRJMYXYND-UHFFFAOYSA-N -1 0 164.280 1.549 50 0 in-vitro ADAARM CSc1nc(=S)s[n-]1 2569840 168317551 /nfs/dbraw/zinc/31/75/51/168317551.db2.gz UCNLRHTYRUUSGJ-UHFFFAOYSA-N -1 0 164.280 1.549 50 0 ADAARM C[C@@H](C(=O)[O-])C(C)(F)F 238856017 168325033 /nfs/dbraw/zinc/32/50/33/168325033.db2.gz UPSSYIZYZMXRTP-VKHMYHEASA-N -1 0 138.113 1.362 50 0 ADAARM C[C@@H](C(=O)[O-])C(C)(C)C 5362423 168325050 /nfs/dbraw/zinc/32/50/50/168325050.db2.gz ILBXYVICWFMUPR-YFKPBYRVSA-N -1 0 130.187 1.753 50 0 in-vitro ADAARM C[C@@H](C(=O)[O-])C(=O)OC(C)(C)C 71791759 168325114 /nfs/dbraw/zinc/32/51/14/168325114.db2.gz IDARKWFFLKAWQP-YFKPBYRVSA-N -1 0 174.196 1.049 50 0 ADAARM C[C@@H](C(=O)[O-])C(F)(F)F 34566699 168325225 /nfs/dbraw/zinc/32/52/25/168325225.db2.gz DQOGDQIDOONUSK-REOHCLBHSA-N -1 0 142.076 1.269 50 0 in-vitro ADAARM C[C@@H](C(=O)[O-])C(=O)c1ccccc1 2163694 168326361 /nfs/dbraw/zinc/32/63/61/168326361.db2.gz VNCQTTDYACAVDT-SSDOTTSWSA-N -1 0 178.187 1.590 50 0 ADAARM C[C@@H](C(=O)[O-])C1CCCC1 19726594 168326931 /nfs/dbraw/zinc/32/69/31/168326931.db2.gz HXUKLEOOKNOIJM-ZCFIWIBFSA-N -1 0 142.198 1.897 50 0 in-vitro ADAARM C[C@@H](C(=O)[O-])C1CCC1 19726548 168326969 /nfs/dbraw/zinc/32/69/69/168326969.db2.gz RHFMBAUXLFDCJS-RXMQYKEDSA-N -1 0 128.171 1.507 50 0 in-vitro ADAARM C[C@@H](C(=O)[O-])N(C)c1ccccc1 11851993 168327148 /nfs/dbraw/zinc/32/71/48/168327148.db2.gz BEIMQZCXRUNTAS-QMMMGPOBSA-N -1 0 179.219 1.596 50 0 ADAARM C[C@@H](C(=O)[O-])C1CCOCC1 82405725 168327230 /nfs/dbraw/zinc/32/72/30/168327230.db2.gz XJRLYKKGTVXRRP-ZCFIWIBFSA-N -1 0 158.197 1.134 50 0 in-vitro ADAARM C[C@@H](C(=O)[O-])[C@@H]1CCSC1 82850225 168327796 /nfs/dbraw/zinc/32/77/96/168327796.db2.gz ZGZSXVRLQNAKIE-PHDIDXHHSA-N -1 0 160.238 1.460 50 0 ADAARM C[C@@H](C(=O)[O-])C1=CCCC1 39203339 168327851 /nfs/dbraw/zinc/32/78/51/168327851.db2.gz CQIAXGXUTFQFMG-ZCFIWIBFSA-N -1 0 140.182 1.817 50 0 ADAARM C[C@@H](C(=O)[O-])c1ccc(C=O)cc1 22059666 168327867 /nfs/dbraw/zinc/32/78/67/168327867.db2.gz IAXYHYOWEQQFMC-SSDOTTSWSA-N -1 0 178.187 1.687 50 0 in-vitro ADAARM C[C@@H](C(=O)[O-])C1CC1 19726500 168327984 /nfs/dbraw/zinc/32/79/84/168327984.db2.gz AMOJMSPUYHSMKI-SCSAIBSYSA-N -1 0 114.144 1.117 50 0 in-vitro ADAARM C[C@@H](C(=O)[O-])[C@H]1CCSC1 82850227 168328069 /nfs/dbraw/zinc/32/80/69/168328069.db2.gz ZGZSXVRLQNAKIE-RITPCOANSA-N -1 0 160.238 1.460 50 0 ADAARM C[C@@H](C(=O)[O-])C1CCC(C)(O)CC1 98209802 168328170 /nfs/dbraw/zinc/32/81/70/168328170.db2.gz YTLACJLUJODPDX-ZNFPMYQNSA-N -1 0 186.251 1.648 50 0 in-vitro ADAARM C[C@@H](C(=O)[O-])N1CCc2ccccc21 11851966 168328342 /nfs/dbraw/zinc/32/83/42/168328342.db2.gz CJXXGRUDOJACAH-QMMMGPOBSA-N -1 0 191.230 1.522 50 0 in-vitro ADAARM C[C@@H](C(=O)[O-])c1ccc(Cl)nc1 66319056 168328419 /nfs/dbraw/zinc/32/84/19/168328419.db2.gz DRPAFECWIBKIAL-RXMQYKEDSA-N -1 0 185.610 1.923 50 0 in-vitro ADAARM C[C@@H](C(=O)[O-])C1CCSCC1 82399298 168328550 /nfs/dbraw/zinc/32/85/50/168328550.db2.gz ZFHPYBUZJJQABY-ZCFIWIBFSA-N -1 0 174.265 1.850 50 0 ADAARM C[C@@H](C(=O)[O-])c1ccc(N(C)C)cc1 40740199 168328872 /nfs/dbraw/zinc/32/88/72/168328872.db2.gz QLFOCZZNJVZGKW-MRVPVSSYSA-N -1 0 193.246 1.941 50 0 in-vitro ADAARM C[C@@H](C(=O)[O-])c1ccccc1 391878 168328904 /nfs/dbraw/zinc/32/89/04/168328904.db2.gz YPGCWEMNNLXISK-SSDOTTSWSA-N -1 0 150.177 1.875 50 0 endogenous,in-man ADAARM C[C@@H](C(=O)[O-])c1ccco1 19726377 168329007 /nfs/dbraw/zinc/32/90/07/168329007.db2.gz RECIZLOZHLQXAC-RXMQYKEDSA-N -1 0 140.138 1.468 50 0 in-vitro ADAARM C[C@@H](C(=O)[O-])c1cccc(N)c1 95079584 168329090 /nfs/dbraw/zinc/32/90/90/168329090.db2.gz UMVOCNFWVVRKKE-ZCFIWIBFSA-N -1 0 165.192 1.457 50 0 ADAARM C[C@@H](C(=O)[O-])c1cccs1 19726351 168329165 /nfs/dbraw/zinc/32/91/65/168329165.db2.gz KTKWUKAYWFMQSO-RXMQYKEDSA-N -1 0 156.206 1.936 50 0 in-vitro ADAARM C[C@@H](C(=O)[O-])c1cn2ccccc2n1 82885991 168329483 /nfs/dbraw/zinc/32/94/83/168329483.db2.gz SBLIWECNVKRHET-SSDOTTSWSA-N -1 0 190.202 1.522 50 0 ADAARM C[C@@H](C(=O)[O-])c1ccsc1 39403489 168329666 /nfs/dbraw/zinc/32/96/66/168329666.db2.gz MDHJHWOTXDVWRS-RXMQYKEDSA-N -1 0 156.206 1.936 50 0 in-vitro ADAARM C[C@@H](C(=O)[O-])c1cccnc1 38972962 168329846 /nfs/dbraw/zinc/32/98/46/168329846.db2.gz RVSGAPGURIPIFA-ZCFIWIBFSA-N -1 0 151.165 1.270 50 0 in-vitro ADAARM C[C@@H](C(=O)[O-])c1cn2ccsc2n1 34929203 168329857 /nfs/dbraw/zinc/32/98/57/168329857.db2.gz IYSLDKRLUATOEC-RXMQYKEDSA-N -1 0 196.231 1.584 50 0 ADAARM C[C@@H](C(=O)[O-])n1cc(Cl)cn1 2731955 168329885 /nfs/dbraw/zinc/32/98/85/168329885.db2.gz WTNFOIQEOSAJAG-BYPYZUCNSA-N -1 0 174.587 1.182 50 0 in-vitro ADAARM C[C@@H](C(=O)[O-])c1ccc2c(c1)OCO2 36156912 168329923 /nfs/dbraw/zinc/32/99/23/168329923.db2.gz VUNWUTPFVAAMOC-ZCFIWIBFSA-N -1 0 194.186 1.603 50 0 in-vitro ADAARM C[C@@H](C(=O)[O-])n1nnc2ccccc21 192743 168329934 /nfs/dbraw/zinc/32/99/34/168329934.db2.gz MCHYXZGLOIXABY-LURJTMIESA-N -1 0 191.190 1.077 50 0 in-vitro ADAARM C[C@@H](C(=O)[O-])n1cccc1 106408 168329990 /nfs/dbraw/zinc/32/99/90/168329990.db2.gz MTHRJNLVFAQKOG-LURJTMIESA-N -1 0 139.154 1.134 50 0 in-vitro ADAARM C[C@@H](C(=O)[O-])c1ccncc1 34550858 168330033 /nfs/dbraw/zinc/33/00/33/168330033.db2.gz OOXKSUTUUWFMBF-ZCFIWIBFSA-N -1 0 151.165 1.270 50 0 in-vitro ADAARM C[C@@H](C(=O)[O-])c1nccs1 82845956 168330243 /nfs/dbraw/zinc/33/02/43/168330243.db2.gz HGPIZXJLSUAKDV-SCSAIBSYSA-N -1 0 157.194 1.331 50 0 ADAARM C[C@@H](C(=O)[O-])c1ccccn1 40432528 168330280 /nfs/dbraw/zinc/33/02/80/168330280.db2.gz FAHOLXKLEQTYTL-ZCFIWIBFSA-N -1 0 151.165 1.270 50 0 in-vitro ADAARM C[C@@H](C(=O)[O-])n1nc2ccccc2n1 356386 168330331 /nfs/dbraw/zinc/33/03/31/168330331.db2.gz VVFDXKZSXMHONU-LURJTMIESA-N -1 0 191.190 1.077 50 0 ADAARM C[C@@H](C(=O)[O-])c1cncc(F)c1 52248357 168330383 /nfs/dbraw/zinc/33/03/83/168330383.db2.gz ZWLLJWRVHONCDT-RXMQYKEDSA-N -1 0 169.155 1.409 50 0 ADAARM C[C@@H](C(=O)[O-])c1ccc(N)cc1 2001347 168330405 /nfs/dbraw/zinc/33/04/05/168330405.db2.gz WOMVICAMAQURRN-ZCFIWIBFSA-N -1 0 165.192 1.457 50 0 ADAARM C[C@@H](C(=O)[O-])n1ccc(C2CC2)n1 12357643 168330451 /nfs/dbraw/zinc/33/04/51/168330451.db2.gz SGKQDTRMEGROBF-LURJTMIESA-N -1 0 180.207 1.406 50 0 in-vitro ADAARM C[C@@H](C(=O)[O-])c1ccc(O)cc1 901642 168330550 /nfs/dbraw/zinc/33/05/50/168330550.db2.gz ZHMMPVANGNPCBW-ZCFIWIBFSA-N -1 0 166.176 1.580 50 0 endogenous,in-man ADAARM C[C@@H](C(=O)[O-])n1cnc2ccccc21 169616122 168330553 /nfs/dbraw/zinc/33/05/53/168330553.db2.gz KPWHLUYPAQJXFJ-ZETCQYMHSA-N -1 0 190.202 1.682 50 0 ADAARM C[C@@H](CC(=O)[O-])C(=O)c1ccccc1 39246686 168332939 /nfs/dbraw/zinc/33/29/39/168332939.db2.gz YBDWBJYRJYONCB-QMMMGPOBSA-N -1 0 192.214 1.980 50 0 in-vitro ADAARM C[C@@H](CC(=O)[O-])C1CCC1 82839042 168333056 /nfs/dbraw/zinc/33/30/56/168333056.db2.gz PRTZGMVAWPXGNA-LURJTMIESA-N -1 0 142.198 1.897 50 0 ADAARM C[C@@H](CC(=O)[O-])C1CC1 20259949 168333290 /nfs/dbraw/zinc/33/32/90/168333290.db2.gz UGFAKPKHHOAZHY-YFKPBYRVSA-N -1 0 128.171 1.507 50 0 in-vitro ADAARM C[C@@H](CC(=O)[O-])CC(=O)N1CCCC1 9849508 168334153 /nfs/dbraw/zinc/33/41/53/168334153.db2.gz RQAHARVRSGSJNY-MRVPVSSYSA-N -1 0 199.250 1.110 50 0 ADAARM C[C@@H](CC(=O)[O-])N(C)c1ccccc1 34408499 168334550 /nfs/dbraw/zinc/33/45/50/168334550.db2.gz BMXGUFVPBJTCCX-VIFPVBQESA-N -1 0 193.246 1.986 50 0 ADAARM C[C@@H](CC(=O)[O-])C(F)(F)F 4290201 168334597 /nfs/dbraw/zinc/33/45/97/168334597.db2.gz FFZMMBKGTNDVRX-VKHMYHEASA-N -1 0 156.103 1.660 50 0 in-vitro ADAARM C[C@@H](CC1CC1)C(=O)[O-] 59534610 168334825 /nfs/dbraw/zinc/33/48/25/168334825.db2.gz RYNNQBQENNRWDW-YFKPBYRVSA-N -1 0 128.171 1.507 50 0 ADAARM C[C@@H](CC(F)(F)F)C(=O)[O-] 2556476 168334881 /nfs/dbraw/zinc/33/48/81/168334881.db2.gz OBUKEMPWKGDRJV-VKHMYHEASA-N -1 0 156.103 1.660 50 0 in-vitro ADAARM C[C@@H](CC(=O)[O-])c1ccc(O)cc1 519631 168335159 /nfs/dbraw/zinc/33/51/59/168335159.db2.gz JZOJWPRZSMYTTI-ZETCQYMHSA-N -1 0 180.203 1.970 50 0 biogenic ADAARM C[C@@H](CC(=O)c1ccccc1)C(=O)[O-] 395529 168335245 /nfs/dbraw/zinc/33/52/45/168335245.db2.gz ICXWGAZLLKCSAT-QMMMGPOBSA-N -1 0 192.214 1.980 50 0 in-vitro ADAARM C[C@@H](CC(=O)[O-])c1ccco1 20259947 168335414 /nfs/dbraw/zinc/33/54/14/168335414.db2.gz OAYKXVOHCCDXHA-LURJTMIESA-N -1 0 154.165 1.858 50 0 in-vitro ADAARM C[C@@H](CC(=O)OC(C)(C)C)C(=O)[O-] 39252652 168335439 /nfs/dbraw/zinc/33/54/39/168335439.db2.gz RSLMNCHJSYDERN-LURJTMIESA-N -1 0 188.223 1.439 50 0 in-vitro ADAARM C[C@@H](CC(=O)[O-])c1ccccn1 20260012 168335472 /nfs/dbraw/zinc/33/54/72/168335472.db2.gz GXQDIIZOQIDPSW-ZETCQYMHSA-N -1 0 165.192 1.660 50 0 ADAARM C[C@@H](CC(=O)[O-])[C@H]1CCCO1 291735 168335644 /nfs/dbraw/zinc/33/56/44/168335644.db2.gz BRDOSYLBBARPLO-NKWVEPMBSA-N -1 0 158.197 1.276 50 0 biogenic ADAARM C[C@@H](CC(=O)[O-])c1ccncc1 4203794 168335689 /nfs/dbraw/zinc/33/56/89/168335689.db2.gz KYSQGRVBIOODEO-ZETCQYMHSA-N -1 0 165.192 1.660 50 0 in-vitro ADAARM C[C@@H](CC(=O)[O-])[C@@H]1CCCO1 291738 168335710 /nfs/dbraw/zinc/33/57/10/168335710.db2.gz BRDOSYLBBARPLO-BQBZGAKWSA-N -1 0 158.197 1.276 50 0 biogenic ADAARM C[C@@H](CC(F)F)C(=O)[O-] 42750064 168335744 /nfs/dbraw/zinc/33/57/44/168335744.db2.gz FQJMZYJZHKJOHM-VKHMYHEASA-N -1 0 138.113 1.362 50 0 in-vitro ADAARM C[C@@H](CC(=O)[O-])NC(=O)C1CCCC1 37412061 168335782 /nfs/dbraw/zinc/33/57/82/168335782.db2.gz IDKCQGQZFMIZCU-ZETCQYMHSA-N -1 0 199.250 1.156 50 0 in-vitro ADAARM C[C@@H](CC(=O)[O-])Oc1ccccc1 6020367 168335830 /nfs/dbraw/zinc/33/58/30/168335830.db2.gz FBJWHMYVHYDATM-QMMMGPOBSA-N -1 0 180.203 1.929 50 0 ADAARM C[C@@H](CC(=O)[O-])c1ccc(N)cc1 75855392 168335932 /nfs/dbraw/zinc/33/59/32/168335932.db2.gz IOMPUNXBXXRHAN-ZETCQYMHSA-N -1 0 179.219 1.847 50 0 ADAARM C[C@@H](CC(=O)[O-])c1cccnc1 20259961 168336169 /nfs/dbraw/zinc/33/61/69/168336169.db2.gz SHXGPDZSJHUZIH-ZETCQYMHSA-N -1 0 165.192 1.660 50 0 ADAARM C[C@@H](CC(=O)[O-])n1cccc1 36981639 168336247 /nfs/dbraw/zinc/33/62/47/168336247.db2.gz XNVBCXDROBEFKR-ZETCQYMHSA-N -1 0 153.181 1.524 50 0 in-vitro ADAARM C[C@@H](CN(C)c1ccccc1)C(=O)[O-] 49807082 168340542 /nfs/dbraw/zinc/34/05/42/168340542.db2.gz TUHDVYVSPCSJTP-VIFPVBQESA-N -1 0 193.246 1.844 50 0 ADAARM C[C@@H](COCc1ccccc1)C(=O)[O-] 34276992 168351948 /nfs/dbraw/zinc/35/19/48/168351948.db2.gz PRXXYKBFWWHJGR-VIFPVBQESA-N -1 0 194.230 1.924 50 0 in-vitro ADAARM C[C@@H](C[C@H]1CCCO1)C(=O)[O-] 34567000 168352076 /nfs/dbraw/zinc/35/20/76/168352076.db2.gz IHVOMWXXVTYVBQ-NKWVEPMBSA-N -1 0 158.197 1.276 50 0 ADAARM C[C@@H](COCC(=O)[O-])c1ccccc1 148366614 168352494 /nfs/dbraw/zinc/35/24/94/168352494.db2.gz USYWNHKVZFGJLS-VIFPVBQESA-N -1 0 194.230 1.891 50 0 ADAARM C[C@@H](CSC(F)F)C(=O)[O-] 83050831 168352603 /nfs/dbraw/zinc/35/26/03/168352603.db2.gz CVFNNXCEWFVNDT-VKHMYHEASA-N -1 0 170.180 1.663 50 0 ADAARM C[C@@H](CSC(F)(F)F)C(=O)[O-] 71790429 168352724 /nfs/dbraw/zinc/35/27/24/168352724.db2.gz HZVCHEKQOTXKLH-VKHMYHEASA-N -1 0 188.170 1.960 50 0 in-vitro ADAARM C[C@@H](COc1ccccc1)C(=O)[O-] 35732308 168353031 /nfs/dbraw/zinc/35/30/31/168353031.db2.gz LFHCHPXROVDFHT-QMMMGPOBSA-N -1 0 180.203 1.786 50 0 in-vitro ADAARM C[C@@H](C[C@@H]1CCCO1)C(=O)[O-] 34566996 168353075 /nfs/dbraw/zinc/35/30/75/168353075.db2.gz IHVOMWXXVTYVBQ-BQBZGAKWSA-N -1 0 158.197 1.276 50 0 ADAARM C[C@@H](Cc1cccnc1)C(=O)[O-] 11633015 168353777 /nfs/dbraw/zinc/35/37/77/168353777.db2.gz DZRWATJWDHWPJW-ZETCQYMHSA-N -1 0 165.192 1.345 50 0 in-vitro ADAARM C[C@@H](Cc1ccncc1)C(=O)[O-] 11633017 168354083 /nfs/dbraw/zinc/35/40/83/168354083.db2.gz YGULNNXYUJYOSY-ZETCQYMHSA-N -1 0 165.192 1.345 50 0 ADAARM C[C@@H](Cc1ccc(O)cc1)C(=O)[O-] 34475480 168354100 /nfs/dbraw/zinc/35/41/00/168354100.db2.gz KUKBMDYLALFYFP-ZETCQYMHSA-N -1 0 180.203 1.655 50 0 ADAARM C[C@@H](Cc1ccco1)C(=O)[O-] 2042084 168354400 /nfs/dbraw/zinc/35/44/00/168354400.db2.gz BAMODTDOWULALQ-LURJTMIESA-N -1 0 154.165 1.543 50 0 ADAARM C[C@@H](Cc1ccccc1)C(=O)[O-] 395523 168354484 /nfs/dbraw/zinc/35/44/84/168354484.db2.gz MCIIDRLDHRQKPH-QMMMGPOBSA-N -1 0 164.204 1.950 50 0 in-vivo ADAARM C[C@@H](Cn1cc(Cl)cn1)C(=O)[O-] 2537647 168355655 /nfs/dbraw/zinc/35/56/55/168355655.db2.gz KQFNSKFMSFIBEY-YFKPBYRVSA-N -1 0 188.614 1.257 50 0 ADAARM C[C@@H](NC(=O)CC1CCCC1)C(=O)[O-] 21955523 168376318 /nfs/dbraw/zinc/37/63/18/168376318.db2.gz IMQKSNHIZCHGSN-SSDOTTSWSA-N -1 0 199.250 1.156 50 0 in-vitro ADAARM C[C@@H](NC(=O)C1CCCCC1)C(=O)[O-] 16711902 168376482 /nfs/dbraw/zinc/37/64/82/168376482.db2.gz LYBZCFYXVCCLLS-SSDOTTSWSA-N -1 0 199.250 1.156 50 0 ADAARM C[C@@H](NC(=O)CC(C)(C)C)C(=O)[O-] 22222604 168377895 /nfs/dbraw/zinc/37/78/95/168377895.db2.gz VTWGNAOOGHTLEK-ZCFIWIBFSA-N -1 0 187.239 1.012 50 0 ADAARM C[C@@H](Nc1ccccc1)C(=O)[O-] 332272 168385697 /nfs/dbraw/zinc/38/56/97/168385697.db2.gz XWKAVQKJQBISOL-SSDOTTSWSA-N -1 0 165.192 1.572 50 0 ADAARM C[C@@H](Nc1ccc(F)cc1)C(=O)[O-] 4264425 168386264 /nfs/dbraw/zinc/38/62/64/168386264.db2.gz LSUMRSDDJQOTNQ-ZCFIWIBFSA-N -1 0 183.182 1.711 50 0 ADAARM C[C@@H](O)c1ccc(C(=O)[O-])cc1 3597288 168398654 /nfs/dbraw/zinc/39/86/54/168398654.db2.gz UBXQIJLWYJGCCO-ZCFIWIBFSA-N -1 0 166.176 1.438 50 0 ADAARM C[C@@H](OC1CCCC1)C(=O)[O-] 35222167 168401617 /nfs/dbraw/zinc/40/16/17/168401617.db2.gz AFGBXZOYRLZLGP-ZCFIWIBFSA-N -1 0 158.197 1.419 50 0 in-vitro ADAARM C[C@@H](Oc1ccccc1)C(=O)[O-] 265136 168402729 /nfs/dbraw/zinc/40/27/29/168402729.db2.gz SXERGJJQSKIUIC-SSDOTTSWSA-N -1 0 166.176 1.539 50 0 in-vitro ADAARM C[C@@H](Oc1cccc(N)c1)C(=O)[O-] 8702167 168402751 /nfs/dbraw/zinc/40/27/51/168402751.db2.gz CBMBJWPVJSOBKP-ZCFIWIBFSA-N -1 0 181.191 1.121 50 0 ADAARM C[C@@H](SCc1ccco1)C(=O)[O-] 4866821 168402884 /nfs/dbraw/zinc/40/28/84/168402884.db2.gz QHUGWSPVCLPCMI-ZCFIWIBFSA-N -1 0 186.232 1.986 50 0 ADAARM C[C@@H](SC[C@@H]1CCCO1)C(=O)[O-] 19426961 168402930 /nfs/dbraw/zinc/40/29/30/168402930.db2.gz OHEUPOGKVVYHST-RQJHMYQMSA-N -1 0 190.264 1.372 50 0 in-vitro ADAARM C[C@@H](OC[C@H]1CCCCO1)C(=O)[O-] 19517902 168402975 /nfs/dbraw/zinc/40/29/75/168402975.db2.gz IRLQQMAIHXIZDR-HTQZYQBOSA-N -1 0 188.223 1.045 50 0 in-vitro ADAARM C[C@@H](SC(F)(F)F)C(=O)[O-] 32627241 168402990 /nfs/dbraw/zinc/40/29/90/168402990.db2.gz ZGFPYJPXOSZWPH-UWTATZPHSA-N -1 0 174.143 1.713 50 0 in-vitro ADAARM C[C@@H](OCc1ccncc1)C(=O)[O-] 134192105 168403129 /nfs/dbraw/zinc/40/31/29/168403129.db2.gz HVQSRRJNRHSNEF-SSDOTTSWSA-N -1 0 181.191 1.071 50 0 ADAARM C[C@@H](Oc1cccc(F)c1)C(=O)[O-] 6659903 168403142 /nfs/dbraw/zinc/40/31/42/168403142.db2.gz HHNWBAYKSQUOFN-ZCFIWIBFSA-N -1 0 184.166 1.678 50 0 in-vitro ADAARM C[C@@H](Oc1cccc(C=O)c1)C(=O)[O-] 3882263 168403340 /nfs/dbraw/zinc/40/33/40/168403340.db2.gz RQNVJMDOWVHJHD-SSDOTTSWSA-N -1 0 194.186 1.351 50 0 in-vitro ADAARM C[C@@H](c1ccccc1)[C@](C)(O)C(=O)[O-] 72266527 168406467 /nfs/dbraw/zinc/40/64/67/168406467.db2.gz VHLFCAAQEUXARG-KWQFWETISA-N -1 0 194.230 1.626 50 0 in-vitro ADAARM C[C@@H]1C(=O)Nc2ccc(C(=O)[O-])cc21 19936336 168409275 /nfs/dbraw/zinc/40/92/75/168409275.db2.gz ZJEIYTWOLUIVIH-YFKPBYRVSA-N -1 0 191.186 1.440 50 0 ADAARM C[C@@H]1CC(=O)CC[C@@H]1C(=O)[O-] 39246947 168409940 /nfs/dbraw/zinc/40/99/40/168409940.db2.gz HUZUVHCSCARZQU-VDTYLAMSSA-N -1 0 156.181 1.076 50 0 in-vitro ADAARM C[C@@H]1CCC[C@@H](OCC(=O)[O-])C1 20506759 168423978 /nfs/dbraw/zinc/42/39/78/168423978.db2.gz IWUPRZKKCJLIEJ-HTQZYQBOSA-N -1 0 172.224 1.666 50 0 in-vitro ADAARM C[C@@H]1CCC[C@@H](C(=O)[O-])C1 4529576 168425417 /nfs/dbraw/zinc/42/54/17/168425417.db2.gz CIFSKZDQGRCLBN-RNFRBKRXSA-N -1 0 142.198 1.897 50 0 in-vitro ADAARM C[C@@H]1CCC[C@H](CC(=O)[O-])O1 14724307 168425952 /nfs/dbraw/zinc/42/59/52/168425952.db2.gz URCFGFMSZBUDDP-RNFRBKRXSA-N -1 0 158.197 1.419 50 0 ADAARM C[C@@H]1CCC[C@H](C(=O)[O-])C1 389542 168426083 /nfs/dbraw/zinc/42/60/83/168426083.db2.gz CIFSKZDQGRCLBN-RQJHMYQMSA-N -1 0 142.198 1.897 50 0 in-vitro ADAARM C[C@@H]1CCC[C@@]1(C)C(=O)[O-] 75528835 168427025 /nfs/dbraw/zinc/42/70/25/168427025.db2.gz JXMSFZKDBXONOL-HTRCEHHLSA-N -1 0 142.198 1.897 50 0 ADAARM C[C@@H]1CCC[C@@H]1C(=O)[O-] 1602500 168427069 /nfs/dbraw/zinc/42/70/69/168427069.db2.gz YDUMDNFZGQAOJB-RITPCOANSA-N -1 0 128.171 1.507 50 0 in-vitro ADAARM C[C@@H]1CC[C@@H](CCC(=O)[O-])O1 74942072 168436984 /nfs/dbraw/zinc/43/69/84/168436984.db2.gz SNNKEQXXSTZBPS-RQJHMYQMSA-N -1 0 158.197 1.419 50 0 ADAARM C[C@H]1CC[C@H](C(=O)[O-])CC1 100008251 168437451 /nfs/dbraw/zinc/43/74/51/168437451.db2.gz QTDXSEZXAPHVBI-KNVOCYPGSA-N -1 0 142.198 1.897 50 0 ADAARM C[C@@H]1CC[C@H](CCC(=O)[O-])O1 74942068 168441080 /nfs/dbraw/zinc/44/10/80/168441080.db2.gz SNNKEQXXSTZBPS-RNFRBKRXSA-N -1 0 158.197 1.419 50 0 ADAARM C[C@@H]1CC[C@H](CC(=O)[O-])C1 39218324 168441384 /nfs/dbraw/zinc/44/13/84/168441384.db2.gz BXPUDAKSSKGBHP-RQJHMYQMSA-N -1 0 142.198 1.897 50 0 in-vitro ADAARM C[C@@H]1CCc2c(C(=O)[O-])n[nH]c21 15444630 168443702 /nfs/dbraw/zinc/44/37/02/168443702.db2.gz NFQIURPKSWTDGP-SCSAIBSYSA-N -1 0 166.180 1.158 50 0 in-vitro ADAARM C[C@@H]1CCc2[nH]nc(C(=O)[O-])c2C1 4992753 168444283 /nfs/dbraw/zinc/44/42/83/168444283.db2.gz TYDZWBIBMZLMSH-RXMQYKEDSA-N -1 0 180.207 1.233 50 0 in-vitro ADAARM C[C@@H]1COc2ccc(C(=O)[O-])cc21 83256851 168462272 /nfs/dbraw/zinc/46/22/72/168462272.db2.gz QMXMIBODMIVZLU-ZCFIWIBFSA-N -1 0 178.187 1.881 50 0 in-vitro ADAARM C[C@@H]1C[C@@H](C(=O)[O-])CCC1=O 76591499 168464678 /nfs/dbraw/zinc/46/46/78/168464678.db2.gz XXRPOQQKFJTUQF-RITPCOANSA-N -1 0 156.181 1.076 50 0 in-vitro ADAARM C[C@@H]1C[C@@]2(C)C[C@H](C(=O)O2)[C@@H]1C(=O)[O-] 4011842 168472219 /nfs/dbraw/zinc/47/22/19/168472219.db2.gz BTIKJPRUQUGBSU-LGVNZDMBSA-N -1 0 198.218 1.049 50 0 ADAARM C[C@@H]1C[C@@]2(CCO1)C[C@@H]2C(=O)[O-] 70371746 168472891 /nfs/dbraw/zinc/47/28/91/168472891.db2.gz DOXNJAUSMFCCSE-BHNWBGBOSA-N -1 0 170.208 1.276 50 0 in-vitro ADAARM C[C@@H]1C[C@]2(CCO1)C[C@@H]2C(=O)[O-] 70371748 168480970 /nfs/dbraw/zinc/48/09/70/168480970.db2.gz DOXNJAUSMFCCSE-ZXFLCMHBSA-N -1 0 170.208 1.276 50 0 in-vitro ADAARM C[C@@H]1Cc2cc(C(=O)[O-])ccc2O1 4124566 168481207 /nfs/dbraw/zinc/48/12/07/168481207.db2.gz NXNQXQFRCVUXIN-ZCFIWIBFSA-N -1 0 178.187 1.708 50 0 in-vitro ADAARM C[C@@H]1Cc2ccccc2N1CC(=O)[O-] 11863666 168481612 /nfs/dbraw/zinc/48/16/12/168481612.db2.gz HRKSSOYXXRCQAM-MRVPVSSYSA-N -1 0 191.230 1.522 50 0 in-vitro ADAARM C[C@@]1(C(=O)[O-])CCc2ccccc21 83798363 168500140 /nfs/dbraw/zinc/50/01/40/168500140.db2.gz IJYVZCGPRUQYPX-LLVKDONJSA-N -1 0 176.215 1.975 50 0 ADAARM C[C@H](C(=O)[O-])C(=O)OC(C)(C)C 71791760 168514136 /nfs/dbraw/zinc/51/41/36/168514136.db2.gz IDARKWFFLKAWQP-RXMQYKEDSA-N -1 0 174.196 1.049 50 0 ADAARM C[C@H](C(=O)[O-])C1CCOCC1 82405724 168514314 /nfs/dbraw/zinc/51/43/14/168514314.db2.gz XJRLYKKGTVXRRP-LURJTMIESA-N -1 0 158.197 1.134 50 0 in-vitro ADAARM C[C@H](C(=O)[O-])C1CCC(C)(O)CC1 98209801 168515297 /nfs/dbraw/zinc/51/52/97/168515297.db2.gz YTLACJLUJODPDX-JEUQWKINSA-N -1 0 186.251 1.648 50 0 in-vitro ADAARM C[C@H](C(=O)[O-])n1nnc2ccccc21 192746 168516065 /nfs/dbraw/zinc/51/60/65/168516065.db2.gz MCHYXZGLOIXABY-ZCFIWIBFSA-N -1 0 191.190 1.077 50 0 in-vitro ADAARM C[C@H](C(=O)[O-])n1cccc1 106411 168516129 /nfs/dbraw/zinc/51/61/29/168516129.db2.gz MTHRJNLVFAQKOG-ZCFIWIBFSA-N -1 0 139.154 1.134 50 0 in-vitro ADAARM C[C@H](C(=O)[O-])c1cccc(N)c1 95079583 168516163 /nfs/dbraw/zinc/51/61/63/168516163.db2.gz UMVOCNFWVVRKKE-LURJTMIESA-N -1 0 165.192 1.457 50 0 ADAARM C[C@H](C(=O)[O-])c1ccsc1 39403488 168516432 /nfs/dbraw/zinc/51/64/32/168516432.db2.gz MDHJHWOTXDVWRS-YFKPBYRVSA-N -1 0 156.206 1.936 50 0 in-vitro ADAARM C[C@H](C(=O)[O-])c1nc2ccccc2[nH]1 2244245 168516658 /nfs/dbraw/zinc/51/66/58/168516658.db2.gz ODWFHOJKRNDFFL-LURJTMIESA-N -1 0 190.202 1.751 50 0 ADAARM C[C@H](C(=O)[O-])c1cncc(F)c1 52248356 168517219 /nfs/dbraw/zinc/51/72/19/168517219.db2.gz ZWLLJWRVHONCDT-YFKPBYRVSA-N -1 0 169.155 1.409 50 0 ADAARM C[C@H](C(=O)[O-])c1ccccc1 391877 168517253 /nfs/dbraw/zinc/51/72/53/168517253.db2.gz YPGCWEMNNLXISK-ZETCQYMHSA-N -1 0 150.177 1.875 50 0 endogenous,in-man ADAARM C[C@H](CC(=O)[O-])N(C)c1ccccc1 49807084 168521172 /nfs/dbraw/zinc/52/11/72/168521172.db2.gz BMXGUFVPBJTCCX-SECBINFHSA-N -1 0 193.246 1.986 50 0 ADAARM C[C@H](CC(=O)[O-])NC(=O)C1CCCC1 37412063 168521607 /nfs/dbraw/zinc/52/16/07/168521607.db2.gz IDKCQGQZFMIZCU-SSDOTTSWSA-N -1 0 199.250 1.156 50 0 in-vitro ADAARM C[C@H](CC(F)(F)F)C(=O)[O-] 5239698 168522313 /nfs/dbraw/zinc/52/23/13/168522313.db2.gz OBUKEMPWKGDRJV-GSVOUGTGSA-N -1 0 156.103 1.660 50 0 in-vitro ADAARM C[C@H](CC(=O)OC(C)(C)C)C(=O)[O-] 2386547 168522840 /nfs/dbraw/zinc/52/28/40/168522840.db2.gz RSLMNCHJSYDERN-ZCFIWIBFSA-N -1 0 188.223 1.439 50 0 in-vitro ADAARM C[C@H](CC(=O)[O-])c1ccc(N)cc1 75855393 168522959 /nfs/dbraw/zinc/52/29/59/168522959.db2.gz IOMPUNXBXXRHAN-SSDOTTSWSA-N -1 0 179.219 1.847 50 0 ADAARM C[C@H](COCc1ccccc1)C(=O)[O-] 34276993 168537324 /nfs/dbraw/zinc/53/73/24/168537324.db2.gz PRXXYKBFWWHJGR-SECBINFHSA-N -1 0 194.230 1.924 50 0 in-vitro ADAARM C[C@H](C[C@@H]1CCCO1)C(=O)[O-] 34566998 168538571 /nfs/dbraw/zinc/53/85/71/168538571.db2.gz IHVOMWXXVTYVBQ-RQJHMYQMSA-N -1 0 158.197 1.276 50 0 ADAARM C[C@H](Cc1ccccc1)C(=O)[O-] 395524 168538966 /nfs/dbraw/zinc/53/89/66/168538966.db2.gz MCIIDRLDHRQKPH-MRVPVSSYSA-N -1 0 164.204 1.950 50 0 in-vitro ADAARM C[C@H](Cc1ccncc1)C(=O)[O-] 11633018 168539256 /nfs/dbraw/zinc/53/92/56/168539256.db2.gz YGULNNXYUJYOSY-SSDOTTSWSA-N -1 0 165.192 1.345 50 0 ADAARM C[C@H](Cn1cc(Cl)cn1)C(=O)[O-] 2731964 168540051 /nfs/dbraw/zinc/54/00/51/168540051.db2.gz KQFNSKFMSFIBEY-RXMQYKEDSA-N -1 0 188.614 1.257 50 0 ADAARM C[C@H](OCc1ccc(F)cc1)C(=O)[O-] 116453823 168587819 /nfs/dbraw/zinc/58/78/19/168587819.db2.gz QREUQTVFOZOMOW-ZETCQYMHSA-N -1 0 198.193 1.815 50 0 ADAARM C[C@H](Oc1ccccc1)C(=O)[O-] 265135 168588004 /nfs/dbraw/zinc/58/80/04/168588004.db2.gz SXERGJJQSKIUIC-ZETCQYMHSA-N -1 0 166.176 1.539 50 0 in-vitro ADAARM C[C@H](Oc1ccc(CO)cc1)C(=O)[O-] 6425650 168588270 /nfs/dbraw/zinc/58/82/70/168588270.db2.gz JAGQEBFPJYEGCS-ZETCQYMHSA-N -1 0 196.202 1.031 50 0 ADAARM C[C@H](Oc1cccc(C=O)c1)C(=O)[O-] 3882262 168588301 /nfs/dbraw/zinc/58/83/01/168588301.db2.gz RQNVJMDOWVHJHD-ZETCQYMHSA-N -1 0 194.186 1.351 50 0 in-vitro ADAARM C[C@H](Sc1nncs1)C(=O)[O-] 22202922 168590267 /nfs/dbraw/zinc/59/02/67/168590267.db2.gz SFHYUQDITCVKIT-VKHMYHEASA-N -1 0 190.249 1.103 50 0 in-vitro ADAARM C[C@H](c1ccccc1)[C@@H](O)C(=O)[O-] 31170138 168591085 /nfs/dbraw/zinc/59/10/85/168591085.db2.gz QLCVGHRWKIOGCM-VXNVDRBHSA-N -1 0 180.203 1.236 50 0 in-vitro ADAARM C[C@H](c1ccccc1)[C@@](C)(O)C(=O)[O-] 72266530 168591336 /nfs/dbraw/zinc/59/13/36/168591336.db2.gz VHLFCAAQEUXARG-LDYMZIIASA-N -1 0 194.230 1.626 50 0 in-vitro ADAARM C[C@H]1C=CCC[C@@H]1C(=O)[O-] 3641953 168593095 /nfs/dbraw/zinc/59/30/95/168593095.db2.gz YEOSVLLFIBOGLI-BQBZGAKWSA-N -1 0 140.182 1.673 50 0 ADAARM C[C@H]1CC(=O)CC[C@@H]1C(=O)[O-] 39246948 168594625 /nfs/dbraw/zinc/59/46/25/168594625.db2.gz HUZUVHCSCARZQU-FSPLSTOPSA-N -1 0 156.181 1.076 50 0 in-vitro ADAARM C[C@H]1CCCC=C1C(=O)[O-] 96307255 168597384 /nfs/dbraw/zinc/59/73/84/168597384.db2.gz DCXQIBDJDGKXQL-LURJTMIESA-N -1 0 140.182 1.817 50 0 ADAARM C[C@H]1CCC/C1=C\C(=O)[O-] 59683055 168597587 /nfs/dbraw/zinc/59/75/87/168597587.db2.gz KGBLMIOXQBDRHG-YXXZKMSWSA-N -1 0 140.182 1.817 50 0 ADAARM C[C@H]1CCCC[C@H]1C(=O)NCC(=O)[O-] 13609482 168601238 /nfs/dbraw/zinc/60/12/38/168601238.db2.gz ZZWQSFOCJWXTNU-JGVFFNPUSA-N -1 0 199.250 1.014 50 0 ADAARM C[C@H]1CCCC[C@@H]1OCC(=O)[O-] 19514202 168602033 /nfs/dbraw/zinc/60/20/33/168602033.db2.gz BASUHQLZULYDMP-YUMQZZPRSA-N -1 0 172.224 1.666 50 0 in-vitro ADAARM C[C@H]1CCCC[C@H]1OCC(=O)[O-] 19514206 168603075 /nfs/dbraw/zinc/60/30/75/168603075.db2.gz BASUHQLZULYDMP-JGVFFNPUSA-N -1 0 172.224 1.666 50 0 in-vitro ADAARM C[C@H]1CCC[C@@H](C(=O)[O-])C1 4529577 168608435 /nfs/dbraw/zinc/60/84/35/168608435.db2.gz CIFSKZDQGRCLBN-NKWVEPMBSA-N -1 0 142.198 1.897 50 0 in-vitro ADAARM C[C@H]1CCC[C@@H]1CC(=O)[O-] 1442750 168609985 /nfs/dbraw/zinc/60/99/85/168609985.db2.gz LTGYZEGVCXVRLE-NKWVEPMBSA-N -1 0 142.198 1.897 50 0 in-vitro ADAARM C[C@H]1CCC[C@H]1C(=O)[O-] 1602497 168612686 /nfs/dbraw/zinc/61/26/86/168612686.db2.gz YDUMDNFZGQAOJB-NTSWFWBYSA-N -1 0 128.171 1.507 50 0 in-vitro ADAARM C[C@H]1CCC[C@H]1CC(=O)[O-] 1442748 168613512 /nfs/dbraw/zinc/61/35/12/168613512.db2.gz LTGYZEGVCXVRLE-BQBZGAKWSA-N -1 0 142.198 1.897 50 0 in-vitro ADAARM C[C@H]1CC[C@H](CC(=O)[O-])C1 39218325 168625068 /nfs/dbraw/zinc/62/50/68/168625068.db2.gz BXPUDAKSSKGBHP-BQBZGAKWSA-N -1 0 142.198 1.897 50 0 in-vitro ADAARM C[C@H]1CCc2c(C(=O)[O-])n[nH]c21 15444633 168626296 /nfs/dbraw/zinc/62/62/96/168626296.db2.gz NFQIURPKSWTDGP-BYPYZUCNSA-N -1 0 166.180 1.158 50 0 in-vitro ADAARM C[C@H]1Cc2cc(C(=O)[O-])ccc2O1 4124568 168666109 /nfs/dbraw/zinc/66/61/09/168666109.db2.gz NXNQXQFRCVUXIN-LURJTMIESA-N -1 0 178.187 1.708 50 0 in-vitro ADAARM C[C@H]1Cc2cc(CC(=O)[O-])ccc2O1 11729969 168667259 /nfs/dbraw/zinc/66/72/59/168667259.db2.gz BPMMAGXJCCLHSC-ZETCQYMHSA-N -1 0 192.214 1.637 50 0 in-vitro ADAARM C[C@H]1Oc2ccccc2O[C@@H]1C(=O)[O-] 477612 168672863 /nfs/dbraw/zinc/67/28/63/168672863.db2.gz PBEHOGACXXHTFO-MUWHJKNJSA-N -1 0 194.186 1.300 50 0 in-vitro ADAARM C[C@H]1Oc2ccccc2O[C@H]1C(=O)[O-] 477615 168673463 /nfs/dbraw/zinc/67/34/63/168673463.db2.gz PBEHOGACXXHTFO-HZGVNTEJSA-N -1 0 194.186 1.300 50 0 in-vitro ADAARM C[C@H]1[C@H](C2CC2)[C@@H]1C(=O)[O-] 23841101 168677480 /nfs/dbraw/zinc/67/74/80/168677480.db2.gz AIEKCBPJFJEROH-UBKIQSJTSA-N -1 0 140.182 1.363 50 0 ADAARM C[C@]1(C(=O)[O-])C[C@]1(F)Cl 34348299 168683959 /nfs/dbraw/zinc/68/39/59/168683959.db2.gz SNBFEECZTLYGBU-RFZPGFLSSA-N -1 0 152.552 1.386 50 0 in-vitro ADAARM C[C@]1(C(=O)[O-])CC=CCC1 5764275 168684461 /nfs/dbraw/zinc/68/44/61/168684461.db2.gz FKOPGCJIAFSDAO-QMMMGPOBSA-N -1 0 140.182 1.817 50 0 in-vitro ADAARM C[C@]1(C(=O)[O-])COc2ccccc2O1 24576828 168684657 /nfs/dbraw/zinc/68/46/57/168684657.db2.gz PNXYEGILYPEDQA-SNVBAGLBSA-N -1 0 194.186 1.301 50 0 in-vitro ADAARM C[C@]1(C2CC2)C[C@H]1C(=O)[O-] 4844038 168685090 /nfs/dbraw/zinc/68/50/90/168685090.db2.gz UEHLZRCCIWVHBH-POYBYMJQSA-N -1 0 140.182 1.507 50 0 ADAARM C[C@]1(C(=O)[O-])CCCCCC[C@H]1O 478221 168685099 /nfs/dbraw/zinc/68/50/99/168685099.db2.gz BGGPGJVAVXLMBC-SCZZXKLOSA-N -1 0 186.251 1.792 50 0 ADAARM C[C@]1(C(=O)[O-])O[C@H]1c1ccccc1 1733941 168685125 /nfs/dbraw/zinc/68/51/25/168685125.db2.gz UPEAOFCHTFWNFG-WPRPVWTQSA-N -1 0 178.187 1.601 50 0 in-vitro ADAARM C[C@]1(C(=O)[O-])CCCCCC[C@@H]1O 478225 168685231 /nfs/dbraw/zinc/68/52/31/168685231.db2.gz BGGPGJVAVXLMBC-WPRPVWTQSA-N -1 0 186.251 1.792 50 0 ADAARM C[C@]1(C(=O)[O-])CCCCO1 19090869 168685280 /nfs/dbraw/zinc/68/52/80/168685280.db2.gz KUHXTIPLGHIAGK-SSDOTTSWSA-N -1 0 144.170 1.030 50 0 in-vitro ADAARM C[C@]1(C(=O)[O-])CC1(F)F 34347220 168685289 /nfs/dbraw/zinc/68/52/89/168685289.db2.gz HLFLYOQLHYYNLT-SCSAIBSYSA-N -1 0 136.097 1.116 50 0 in-vitro ADAARM C[C@]1(C(=O)[O-])CC1(Cl)Cl 2140845 168685309 /nfs/dbraw/zinc/68/53/09/168685309.db2.gz BIUUWIKPBYWKEQ-SCSAIBSYSA-N -1 0 169.007 1.655 50 0 in-vitro ADAARM C[C@]1(CC(=O)[O-])C[C@H]1F 328579617 168686685 /nfs/dbraw/zinc/68/66/85/168686685.db2.gz RMDVXDZPYNTAPL-INEUFUBQSA-N -1 0 132.134 1.209 50 0 ADAARM Cc1[nH]c(C(=O)[O-])c(C)c1C=O 56258 168697205 /nfs/dbraw/zinc/69/72/05/168697205.db2.gz ATIAZNFYOJDAIO-UHFFFAOYSA-N -1 0 167.164 1.142 50 0 in-vitro ADAARM Cc1[nH]c(C)c(C(=O)[O-])c1C=O 5137955 168699061 /nfs/dbraw/zinc/69/90/61/168699061.db2.gz HIHMHNSVINECDT-UHFFFAOYSA-N -1 0 167.164 1.142 50 0 ADAARM Cc1[nH]cc(C(=O)[O-])c(=O)c1Cl 78210775 168699943 /nfs/dbraw/zinc/69/99/43/168699943.db2.gz IPVQQSUTDBVWSI-UHFFFAOYSA-N -1 0 187.582 1.035 50 0 in-vitro ADAARM Cc1[nH]nc(Cl)c1C(=O)[O-] 26545307 168701072 /nfs/dbraw/zinc/70/10/72/168701072.db2.gz YZRGCZRXBDFQPO-UHFFFAOYSA-N -1 0 160.560 1.070 50 0 ADAARM Cc1c(C(=O)[O-])cnn1CC(C)C 36905560 168705255 /nfs/dbraw/zinc/70/52/55/168705255.db2.gz PXSREVWYXLMXNJ-UHFFFAOYSA-N -1 0 182.223 1.546 50 0 ADAARM Cc1c(C(=O)[O-])[nH]c2c1CCCC2 40165770 168705524 /nfs/dbraw/zinc/70/55/24/168705524.db2.gz XYWSZIDFXHKQID-UHFFFAOYSA-N -1 0 179.219 1.900 50 0 ADAARM Cc1c(C(=O)[O-])ccc(F)c1F 19616259 168705575 /nfs/dbraw/zinc/70/55/75/168705575.db2.gz AGUUCAUQWFAFPR-UHFFFAOYSA-N -1 0 172.130 1.971 50 0 ADAARM Cc1c(C(=O)[O-])ccn1C 72109530 168705618 /nfs/dbraw/zinc/70/56/18/168705618.db2.gz ZQJODLRWWIIHDM-UHFFFAOYSA-N -1 0 139.154 1.032 50 0 in-vitro ADAARM Cc1c(C(=O)[O-])nc2sccn12 36378499 168706798 /nfs/dbraw/zinc/70/67/98/168706798.db2.gz JRMXUMHKCZQHSJ-UHFFFAOYSA-N -1 0 182.204 1.402 50 0 in-vitro ADAARM Cc1c(C(=O)[O-])oc2c1[C@H](O)CCC2 531630 168707204 /nfs/dbraw/zinc/70/72/04/168707204.db2.gz OTWYAVWSDOKNFY-ZCFIWIBFSA-N -1 0 196.202 1.656 50 0 ADAARM Cc1c(C(=O)[O-])nn2ccccc12 98179714 168707997 /nfs/dbraw/zinc/70/79/97/168707997.db2.gz GELYDKXMSHXTOJ-UHFFFAOYSA-N -1 0 176.175 1.341 50 0 ADAARM Cc1c(Cl)ccc(C(=O)[O-])c1N 347918 168711511 /nfs/dbraw/zinc/71/15/11/168711511.db2.gz UJRYLIKAXUSWFS-UHFFFAOYSA-N -1 0 185.610 1.929 50 0 in-vitro ADAARM Cc1c(F)ccc(C(=O)[O-])c1F 19616029 168713136 /nfs/dbraw/zinc/71/31/36/168713136.db2.gz OCJDCFUHHBCTFI-UHFFFAOYSA-N -1 0 172.130 1.971 50 0 in-vitro ADAARM Cc1c(F)cccc1C(=O)[O-] 389630 168713418 /nfs/dbraw/zinc/71/34/18/168713418.db2.gz XMKZAIHFVHJGPV-UHFFFAOYSA-N -1 0 154.140 1.832 50 0 in-vitro ADAARM Cc1c(N)cc(C(=O)[O-])cc1F 21982616 168714184 /nfs/dbraw/zinc/71/41/84/168714184.db2.gz AGSFFMYPNCKQCN-UHFFFAOYSA-N -1 0 169.155 1.415 50 0 in-vitro ADAARM Cc1c[nH]c(C)c1CCC(=O)[O-] 4202577 168720019 /nfs/dbraw/zinc/72/00/19/168720019.db2.gz SAGABBLUUSFKNW-UHFFFAOYSA-N -1 0 167.208 1.649 50 0 ADAARM Cc1c[nH]c2nccc(C(=O)[O-])c12 206023215 168720539 /nfs/dbraw/zinc/72/05/39/168720539.db2.gz WJEWWFBHUOCCBF-UHFFFAOYSA-N -1 0 176.175 1.570 50 0 ADAARM Cc1cc(C)cc(OCC(=O)[O-])c1 394321 168745455 /nfs/dbraw/zinc/74/54/55/168745455.db2.gz NIPZZANLNKBKIS-UHFFFAOYSA-N -1 0 180.203 1.767 50 0 in-vitro ADAARM Cc1cc(C)n(C(=O)CCC(=O)[O-])n1 369012 168747933 /nfs/dbraw/zinc/74/79/33/168747933.db2.gz JOJPZJUVODJARC-UHFFFAOYSA-N -1 0 196.206 1.005 50 0 ADAARM Cc1cc(C)nc(C(=O)[O-])c1 65187 168748223 /nfs/dbraw/zinc/74/82/23/168748223.db2.gz DYOKWPWMTZHTPS-UHFFFAOYSA-N -1 0 151.165 1.397 50 0 in-vitro ADAARM Cc1cc(C)n2cc(C(=O)[O-])nc2n1 20357947 168749399 /nfs/dbraw/zinc/74/93/99/168749399.db2.gz XMOXXRRTXGNQAC-UHFFFAOYSA-N -1 0 191.190 1.044 50 0 ADAARM Cc1cc(C)n2ncc(C(=O)[O-])c2n1 184233 168749483 /nfs/dbraw/zinc/74/94/83/168749483.db2.gz UWWGTDIBDPROEH-UHFFFAOYSA-N -1 0 191.190 1.044 50 0 in-vitro ADAARM Cc1cc(C=O)cc(C(=O)[O-])c1 95764046 168750466 /nfs/dbraw/zinc/75/04/66/168750466.db2.gz SFULMLBWHKPCAF-UHFFFAOYSA-N -1 0 164.160 1.506 50 0 in-vitro ADAARM Cc1cc(C=O)cc(C(=O)[O-])c1O 5765154 168751036 /nfs/dbraw/zinc/75/10/36/168751036.db2.gz AAOLKUONXGOAGA-UHFFFAOYSA-N -1 0 180.159 1.211 50 0 ADAARM Cc1cc(C=O)ccc1C(=O)[O-] 95628727 168751186 /nfs/dbraw/zinc/75/11/86/168751186.db2.gz OIWOOOJFKXTXKV-UHFFFAOYSA-N -1 0 164.160 1.506 50 0 in-vitro ADAARM Cc1cc(CCC(=O)[O-])ccn1 39120763 168751869 /nfs/dbraw/zinc/75/18/69/168751869.db2.gz NWCOFMZVFDRCBB-UHFFFAOYSA-N -1 0 165.192 1.407 50 0 in-vitro ADAARM Cc1cc(CC(=O)[O-])ncc1Cl 91351673 168752143 /nfs/dbraw/zinc/75/21/43/168752143.db2.gz ZLXPKDQNWVGMBB-UHFFFAOYSA-N -1 0 185.610 1.671 50 0 ADAARM Cc1cc(CC(=O)[O-])ccc1O 13542637 168752980 /nfs/dbraw/zinc/75/29/80/168752980.db2.gz JQJMAHBZVDMIIT-UHFFFAOYSA-N -1 0 166.176 1.328 50 0 ADAARM Cc1cc(CC(=O)[O-])cc(C)c1O 14988074 168753140 /nfs/dbraw/zinc/75/31/40/168753140.db2.gz RINPNKCWFHYQHB-UHFFFAOYSA-N -1 0 180.203 1.636 50 0 in-vitro ADAARM Cc1cc(Cl)c(C(=O)[O-])cc1N 79064394 168758110 /nfs/dbraw/zinc/75/81/10/168758110.db2.gz ZBWZWHVSMZSRTQ-UHFFFAOYSA-N -1 0 185.610 1.929 50 0 in-vitro ADAARM Cc1cc(Cl)c(C(=O)[O-])cn1 40448460 168759034 /nfs/dbraw/zinc/75/90/34/168759034.db2.gz NPFSHIQNHIGKKL-UHFFFAOYSA-N -1 0 171.583 1.742 50 0 in-vitro ADAARM Cc1cc(Cl)cc(C(=O)[O-])n1 44787405 168759230 /nfs/dbraw/zinc/75/92/30/168759230.db2.gz PEJDNNLWNHKKKF-UHFFFAOYSA-N -1 0 171.583 1.742 50 0 ADAARM Cc1cc(Cl)cc(C(=O)[O-])c1N 5697763 168759863 /nfs/dbraw/zinc/75/98/63/168759863.db2.gz KOPXCQUAFDWYOE-UHFFFAOYSA-N -1 0 185.610 1.929 50 0 in-vitro ADAARM Cc1cc(Cl)nc(C(=O)[O-])c1 21298968 168760586 /nfs/dbraw/zinc/76/05/86/168760586.db2.gz IDIRHQNTRMGBPJ-UHFFFAOYSA-N -1 0 171.583 1.742 50 0 in-vitro ADAARM Cc1cc(F)c(C(=O)[O-])cc1O 85224641 168760719 /nfs/dbraw/zinc/76/07/19/168760719.db2.gz HHMKFYPHQRSEPC-UHFFFAOYSA-N -1 0 170.139 1.538 50 0 in-vitro ADAARM Cc1cc(F)cc(C(=O)[O-])c1 2243217 168761464 /nfs/dbraw/zinc/76/14/64/168761464.db2.gz XPUFVYIUPYNLPD-UHFFFAOYSA-N -1 0 154.140 1.832 50 0 ADAARM Cc1cc(F)c(C(=O)[O-])cn1 91301459 168761465 /nfs/dbraw/zinc/76/14/65/168761465.db2.gz XCZZMOINOMKPOU-UHFFFAOYSA-N -1 0 155.128 1.227 50 0 ADAARM Cc1cc(F)cnc1C(=O)[O-] 95763686 168763779 /nfs/dbraw/zinc/76/37/79/168763779.db2.gz AJTJGMWIBKBTRW-UHFFFAOYSA-N -1 0 155.128 1.227 50 0 ADAARM Cc1cc(N)c(C(=O)[O-])cc1F 34119726 168764592 /nfs/dbraw/zinc/76/45/92/168764592.db2.gz ANSJZFWRKRROGH-UHFFFAOYSA-N -1 0 169.155 1.415 50 0 in-vitro ADAARM Cc1cc(F)ncc1C(=O)[O-] 19721282 168764845 /nfs/dbraw/zinc/76/48/45/168764845.db2.gz KFWMUBBPUAWTPO-UHFFFAOYSA-N -1 0 155.128 1.227 50 0 in-vitro ADAARM Cc1cc(O)cc(O)c1C(=O)[O-] 901157 168773769 /nfs/dbraw/zinc/77/37/69/168773769.db2.gz AMKYESDOVDKZKV-UHFFFAOYSA-N -1 0 168.148 1.104 50 0 biogenic,in-vitro ADAARM Cc1cc2c(cc1C)[C@@H](C(=O)[O-])CO2 84769030 168786242 /nfs/dbraw/zinc/78/62/42/168786242.db2.gz XQOJZDSJJIMTQW-VIFPVBQESA-N -1 0 192.214 1.864 50 0 in-vitro ADAARM Cc1cc2c(cc1C(=O)[O-])OCCO2 12446768 168787064 /nfs/dbraw/zinc/78/70/64/168787064.db2.gz VZONDJNDHJLBMY-UHFFFAOYSA-N -1 0 194.186 1.464 50 0 in-vitro ADAARM Cc1cc2c(c(C(=O)[O-])c1)OCC2 34382324 168787158 /nfs/dbraw/zinc/78/71/58/168787158.db2.gz CFBLNTQBHDORPA-UHFFFAOYSA-N -1 0 178.187 1.628 50 0 ADAARM Cc1cc2cnccc2nc1C(=O)[O-] 15810014 168789554 /nfs/dbraw/zinc/78/95/54/168789554.db2.gz WLYGHDZZQMBISN-UHFFFAOYSA-N -1 0 188.186 1.636 50 0 ADAARM Cc1cc2nccnc2cc1C(=O)[O-] 205303074 168790982 /nfs/dbraw/zinc/79/09/82/168790982.db2.gz XCCVFGPARFAYGC-UHFFFAOYSA-N -1 0 188.186 1.636 50 0 ADAARM Cc1cc2oc(N)nc2cc1C(=O)[O-] 97757422 168792398 /nfs/dbraw/zinc/79/23/98/168792398.db2.gz YBOZBODFGVLENQ-UHFFFAOYSA-N -1 0 192.174 1.417 50 0 ADAARM Cc1ccc(-c2cc(C(=O)[O-])no2)o1 13723779 168793960 /nfs/dbraw/zinc/79/39/60/168793960.db2.gz BUGNLEZOYXVUNH-UHFFFAOYSA-N -1 0 193.158 1.941 50 0 ADAARM Cc1ccc(C(=O)[O-])c(O)c1C 6070726 168799957 /nfs/dbraw/zinc/79/99/57/168799957.db2.gz YSJWNEDBIWZWOI-UHFFFAOYSA-N -1 0 166.176 1.707 50 0 ADAARM Cc1ccc(C(=O)[O-])c(O)c1 407084 168800362 /nfs/dbraw/zinc/80/03/62/168800362.db2.gz NJESAXZANHETJV-UHFFFAOYSA-N -1 0 152.149 1.399 50 0 in-vitro ADAARM Cc1ccc(C(=O)[O-])c2nc(N)oc12 228902809 168800429 /nfs/dbraw/zinc/80/04/29/168800429.db2.gz XGOVZUKVLPZFEZ-UHFFFAOYSA-N -1 0 192.174 1.417 50 0 ADAARM Cc1ccc(C(=O)[O-])c(C)c1N 71609246 168800644 /nfs/dbraw/zinc/80/06/44/168800644.db2.gz OXASAUXTASIZPW-UHFFFAOYSA-N -1 0 165.192 1.584 50 0 ADAARM Cc1ccc(C(=O)[O-])cc1 330134 168800947 /nfs/dbraw/zinc/80/09/47/168800947.db2.gz LPNBBFKOUUSUDB-UHFFFAOYSA-N -1 0 136.150 1.693 50 0 endogenous,in-man ADAARM Cc1ccc(C(=O)[O-])c(F)c1 2598027 168801000 /nfs/dbraw/zinc/80/10/00/168801000.db2.gz ALFWHEYHCZRVLO-UHFFFAOYSA-N -1 0 154.140 1.832 50 0 in-vitro ADAARM Cc1ccc(C(=O)[O-])nc1 2383150 168801046 /nfs/dbraw/zinc/80/10/46/168801046.db2.gz HWMYXZFRJDEBKC-UHFFFAOYSA-N -1 0 137.138 1.088 50 0 in-vitro ADAARM Cc1ccc(C(F)(F)C(=O)[O-])cn1 62948444 168802438 /nfs/dbraw/zinc/80/24/38/168802438.db2.gz UNQYMWDEKRCOQW-UHFFFAOYSA-N -1 0 187.145 1.566 50 0 in-vitro ADAARM Cc1ccc(C)c(C(=O)[O-])c1N 391019 168803901 /nfs/dbraw/zinc/80/39/01/168803901.db2.gz PFKMPZBEUUAELA-UHFFFAOYSA-N -1 0 165.192 1.584 50 0 in-vitro ADAARM Cc1ccc(C)c(CC(=O)[O-])c1 2146640 168804170 /nfs/dbraw/zinc/80/41/70/168804170.db2.gz RUSCTNYOPQOXDJ-UHFFFAOYSA-N -1 0 164.204 1.931 50 0 in-vitro ADAARM Cc1ccc(C)c(NC(=O)C(=O)[O-])c1 19092208 168804349 /nfs/dbraw/zinc/80/43/49/168804349.db2.gz DSLMVFQUDGKGCJ-UHFFFAOYSA-N -1 0 193.202 1.327 50 0 in-vitro ADAARM Cc1ccc(C)c([C@H](O)C(=O)[O-])c1 92058 168805958 /nfs/dbraw/zinc/80/59/58/168805958.db2.gz RJKPCVWDAMENNV-VIFPVBQESA-N -1 0 180.203 1.421 50 0 in-vitro ADAARM Cc1ccc(C)c(S(=O)(=O)[O-])c1 2013572 168806120 /nfs/dbraw/zinc/80/61/20/168806120.db2.gz IRLYGRLEBKCYPY-UHFFFAOYSA-N -1 0 186.232 1.550 50 0 ADAARM Cc1ccc(C)n1[C@H](C)C(=O)[O-] 873914 168808828 /nfs/dbraw/zinc/80/88/28/168808828.db2.gz KMPVHPUUCYAQFR-MRVPVSSYSA-N -1 0 167.208 1.751 50 0 ADAARM Cc1ccc(C)n1CC(=O)[O-] 14988204 168809218 /nfs/dbraw/zinc/80/92/18/168809218.db2.gz ZLPZIWWWXMHLEK-UHFFFAOYSA-N -1 0 153.181 1.190 50 0 in-vitro ADAARM Cc1ccc(CC(=O)[O-])cc1O 336548 168810462 /nfs/dbraw/zinc/81/04/62/168810462.db2.gz JVWHEFWNYRUQMG-UHFFFAOYSA-N -1 0 166.176 1.328 50 0 in-vitro ADAARM Cc1ccc(CC(=O)[O-])s1 2582719 168810517 /nfs/dbraw/zinc/81/05/17/168810517.db2.gz PGLXPQAKVJMSMN-UHFFFAOYSA-N -1 0 156.206 1.684 50 0 in-vitro ADAARM Cc1ccc(CC[C@H](O)C(=O)[O-])cc1 71774000 168811582 /nfs/dbraw/zinc/81/15/82/168811582.db2.gz ZDHZUIGLHDCERY-JTQLQIEISA-N -1 0 194.230 1.373 50 0 ADAARM Cc1ccc(CO)cc1C(=O)[O-] 83269897 168815326 /nfs/dbraw/zinc/81/53/26/168815326.db2.gz VATJFXXKGNSLIW-UHFFFAOYSA-N -1 0 166.176 1.186 50 0 in-vitro ADAARM Cc1ccc(Cl)c(C(=O)[O-])c1N 20362719 168817116 /nfs/dbraw/zinc/81/71/16/168817116.db2.gz QIZZHPAEYROYKH-UHFFFAOYSA-N -1 0 185.610 1.929 50 0 in-vitro ADAARM Cc1ccc(F)c(OCC(=O)[O-])c1 78869211 168819468 /nfs/dbraw/zinc/81/94/68/168819468.db2.gz JCFRRAPQGHMBLT-UHFFFAOYSA-N -1 0 184.166 1.598 50 0 ADAARM Cc1ccc(F)cc1[S@@](=O)[O-] 36533504 168820024 /nfs/dbraw/zinc/82/00/24/168820024.db2.gz BFAGJUJPOADGES-UHFFFAOYSA-N -1 0 174.196 1.715 50 0 ADAARM Cc1ccc(N2CC(=O)N=C2[O-])cc1 225683 168823520 /nfs/dbraw/zinc/82/35/20/168823520.db2.gz RFLFIALFVCLGHM-UHFFFAOYSA-N -1 0 190.202 1.051 50 0 ADAARM Cc1ccc(NC(=O)CC(=O)[O-])cc1 2701458 168824173 /nfs/dbraw/zinc/82/41/73/168824173.db2.gz BMKFYQZTVRBBDO-UHFFFAOYSA-N -1 0 193.202 1.408 50 0 in-vitro ADAARM Cc1ccc(NC(=O)C(=O)[O-])cc1 3127682 168824190 /nfs/dbraw/zinc/82/41/90/168824190.db2.gz COJGVNSLWDCUHP-UHFFFAOYSA-N -1 0 179.175 1.018 50 0 in-vitro ADAARM Cc1ccc(O)c(C(=O)[O-])c1 388280 168827929 /nfs/dbraw/zinc/82/79/29/168827929.db2.gz DLGBEGBHXSAQOC-UHFFFAOYSA-N -1 0 152.149 1.399 50 0 in-vitro ADAARM Cc1ccc(OCC(=O)[O-])c(C)c1 123148 168829758 /nfs/dbraw/zinc/82/97/58/168829758.db2.gz XRTZHWXWLUGOAT-UHFFFAOYSA-N -1 0 180.203 1.767 50 0 in-vitro ADAARM Cc1ccc(OCC(=O)[O-])cc1 84957 168829772 /nfs/dbraw/zinc/82/97/72/168829772.db2.gz SFTDDFBJWUWKMN-UHFFFAOYSA-N -1 0 166.176 1.458 50 0 in-vitro ADAARM Cc1ccc([C@@H](C)C(=O)[O-])o1 40740277 168833711 /nfs/dbraw/zinc/83/37/11/168833711.db2.gz PTZBYFNTSYSKOF-ZCFIWIBFSA-N -1 0 154.165 1.776 50 0 in-vitro ADAARM Cc1ccc(S(=O)(=O)[O-])cc1C 2039652 168834118 /nfs/dbraw/zinc/83/41/18/168834118.db2.gz WYCOJIVDCGJKDB-UHFFFAOYSA-N -1 0 186.232 1.550 50 0 in-vitro ADAARM Cc1ccc([C@@H](O)CCC(=O)[O-])cc1 4511282 168837866 /nfs/dbraw/zinc/83/78/66/168837866.db2.gz VKVBWRIOCRUFGP-JTQLQIEISA-N -1 0 194.230 1.893 50 0 ADAARM Cc1ccc([C@H](C)[C@@H](O)C(=O)[O-])cc1 71790878 168840523 /nfs/dbraw/zinc/84/05/23/168840523.db2.gz OIRVHNSYMGLIKL-WCBMZHEXSA-N -1 0 194.230 1.544 50 0 in-vitro ADAARM Cc1ccc([C@H](O)[C@@H](C)C(=O)[O-])cc1 189951 168842528 /nfs/dbraw/zinc/84/25/28/168842528.db2.gz RLGKOUQJTXYGRW-PSASIEDQSA-N -1 0 194.230 1.749 50 0 ADAARM Cc1ccc([S@@](=O)[O-])cc1C 71496508 168845351 /nfs/dbraw/zinc/84/53/51/168845351.db2.gz YNOZDBHIJZOXCD-UHFFFAOYSA-N -1 0 170.233 1.884 50 0 in-vitro ADAARM Cc1ccc([S@@](=O)[O-])c(F)c1 36533498 168845517 /nfs/dbraw/zinc/84/55/17/168845517.db2.gz AKVCGTJXTUVXRM-UHFFFAOYSA-N -1 0 174.196 1.715 50 0 ADAARM Cc1ccc2c(c1)C[C@H](CC(=O)[O-])O2 19946489 168848450 /nfs/dbraw/zinc/84/84/50/168848450.db2.gz DHADKXRBQDXCBT-SECBINFHSA-N -1 0 192.214 1.773 50 0 in-vitro ADAARM Cc1ccc2c(c1)OCC(C(=O)[O-])=C2 20272571 168850580 /nfs/dbraw/zinc/85/05/80/168850580.db2.gz XQYVMEMRJSGDIW-UHFFFAOYSA-N -1 0 190.198 1.855 50 0 ADAARM Cc1ccc2c(c1)O[C@H](C(=O)[O-])CN2 20357835 168850721 /nfs/dbraw/zinc/85/07/21/168850721.db2.gz RTDBSIZBLCKNOZ-VIFPVBQESA-N -1 0 193.202 1.253 50 0 ADAARM Cc1ccc2cc(C(=O)[O-])nc-2[nH]1 82398892 168854052 /nfs/dbraw/zinc/85/40/52/168854052.db2.gz YIUGSBDKPPYNNE-UHFFFAOYSA-N -1 0 176.175 1.570 50 0 in-vitro ADAARM Cc1ccc2nc(=S)[n-]c(=O)n2c1 71773360 168854293 /nfs/dbraw/zinc/85/42/93/168854293.db2.gz WACHYFSJCWFONB-UHFFFAOYSA-N -1 0 193.231 1.473 50 0 ADAARM Cc1ccc2cnn(CC(=O)[O-])c2c1 45921242 168855311 /nfs/dbraw/zinc/85/53/11/168855311.db2.gz WHPSTVZQFRHNML-UHFFFAOYSA-N -1 0 190.202 1.429 50 0 ADAARM Cc1ccc2[nH]nc(C(=O)[O-])c2c1 2547945 168855474 /nfs/dbraw/zinc/85/54/74/168855474.db2.gz QRTAIBBOZNHRMI-UHFFFAOYSA-N -1 0 176.175 1.570 50 0 in-vitro ADAARM Cc1ccc2nn(CC(=O)[O-])cc2c1 45921293 168856338 /nfs/dbraw/zinc/85/63/38/168856338.db2.gz DXVSFGKIJPZUNT-UHFFFAOYSA-N -1 0 190.202 1.429 50 0 ADAARM Cc1ccc2ncc(C(=O)[O-])n2c1 71478829 168856824 /nfs/dbraw/zinc/85/68/24/168856824.db2.gz KKZFEWUJXRWGJS-UHFFFAOYSA-N -1 0 176.175 1.341 50 0 in-vitro ADAARM Cc1ccc2oc(=O)cc([O-])c2c1 95483602 168857213 /nfs/dbraw/zinc/85/72/13/168857213.db2.gz WIRGBZBGYNIZIB-UHFFFAOYSA-N -1 0 176.171 1.807 50 0 biogenic,in-vitro ADAARM Cc1cccc(C(=O)C(=O)[O-])c1 39208993 168861625 /nfs/dbraw/zinc/86/16/25/168861625.db2.gz GZXVAVNQNKCFFN-UHFFFAOYSA-N -1 0 164.160 1.262 50 0 ADAARM Cc1cccc(C(=O)[O-])c1N 404287 168862590 /nfs/dbraw/zinc/86/25/90/168862590.db2.gz WNAJXPYVTFYEST-UHFFFAOYSA-N -1 0 151.165 1.275 50 0 metabolite,world ADAARM Cc1cccc(C(=O)[O-])c1 330142 168862651 /nfs/dbraw/zinc/86/26/51/168862651.db2.gz GPSDUZXPYCFOSQ-UHFFFAOYSA-N -1 0 136.150 1.693 50 0 in-vitro ADAARM Cc1cccc(C(=O)[O-])n1 336720 168862745 /nfs/dbraw/zinc/86/27/45/168862745.db2.gz LTUUGSGSUZRPRV-UHFFFAOYSA-N -1 0 137.138 1.088 50 0 in-vitro ADAARM Cc1cccc(C)c1OCC(=O)[O-] 120508 168863686 /nfs/dbraw/zinc/86/36/86/168863686.db2.gz MLBCURLNKYKBEQ-UHFFFAOYSA-N -1 0 180.203 1.767 50 0 in-vivo ADAARM Cc1cccc(C2(C(=O)[O-])COC2)c1 76635337 168863735 /nfs/dbraw/zinc/86/37/35/168863735.db2.gz PUBYOBVGHIJMER-UHFFFAOYSA-N -1 0 192.214 1.348 50 0 ADAARM Cc1cccc(N2CC(=O)N=C2[O-])c1 225685 168867074 /nfs/dbraw/zinc/86/70/74/168867074.db2.gz CBKWDWNRWBUALN-UHFFFAOYSA-N -1 0 190.202 1.051 50 0 ADAARM Cc1cccc(N)c1C(=O)[O-] 164443 168867480 /nfs/dbraw/zinc/86/74/80/168867480.db2.gz XHYVBIXKORFHFM-UHFFFAOYSA-N -1 0 151.165 1.275 50 0 in-vitro ADAARM Cc1cccc(O[C@@H](C)C(=O)[O-])c1 1459066 168871351 /nfs/dbraw/zinc/87/13/51/168871351.db2.gz NVECNFGARHPBLU-QMMMGPOBSA-N -1 0 180.203 1.847 50 0 in-vitro ADAARM Cc1cccc(OCC(=O)[O-])c1 393770 168871708 /nfs/dbraw/zinc/87/17/08/168871708.db2.gz VZECTCSEONQIPP-UHFFFAOYSA-N -1 0 166.176 1.458 50 0 in-vitro ADAARM Cc1cccc([C@@H]2O[C@H]2C(=O)[O-])c1 67801545 168874582 /nfs/dbraw/zinc/87/45/82/168874582.db2.gz YGNPNSFIJYSTIJ-DTWKUNHWSA-N -1 0 178.187 1.520 50 0 ADAARM Cc1cccc([C@H]2O[C@@H]2C(=O)[O-])c1 67801546 168876167 /nfs/dbraw/zinc/87/61/67/168876167.db2.gz YGNPNSFIJYSTIJ-BDAKNGLRSA-N -1 0 178.187 1.520 50 0 ADAARM Cc1cccc2c(CC(=O)[O-])noc12 1018235 168877123 /nfs/dbraw/zinc/87/71/23/168877123.db2.gz ZIDJLIJDLKCTSV-UHFFFAOYSA-N -1 0 191.186 1.763 50 0 in-vitro ADAARM Cc1cccc2c([O-])cc(=O)oc12 6491453 168877769 /nfs/dbraw/zinc/87/77/69/168877769.db2.gz SWTGXRICOTZSFY-UHFFFAOYSA-N -1 0 176.171 1.807 50 0 in-vitro ADAARM Cc1cccc2c1C[C@@H](C(=O)[O-])O2 98181093 168878959 /nfs/dbraw/zinc/87/89/59/168878959.db2.gz UNXKQAXYFBWEOC-VIFPVBQESA-N -1 0 178.187 1.383 50 0 in-vitro ADAARM Cc1cccc2c1O[C@@H](C(=O)[O-])C2 98181080 168879615 /nfs/dbraw/zinc/87/96/15/168879615.db2.gz NAWLSAKWLMBISU-MRVPVSSYSA-N -1 0 178.187 1.383 50 0 in-vitro ADAARM Cc1ccccc1[C@H]1O[C@@H]1C(=O)[O-] 67801540 168884131 /nfs/dbraw/zinc/88/41/31/168884131.db2.gz DELLMYLXWODDBU-BDAKNGLRSA-N -1 0 178.187 1.520 50 0 ADAARM Cc1cccn2cc(C(=O)[O-])nc12 2549452 168884660 /nfs/dbraw/zinc/88/46/60/168884660.db2.gz GZSGOOWNEOBWCG-UHFFFAOYSA-N -1 0 176.175 1.341 50 0 in-vitro ADAARM Cc1ccccc1[S@@](=O)[O-] 36533506 168885083 /nfs/dbraw/zinc/88/50/83/168885083.db2.gz VLUWLNIMIAFOSY-UHFFFAOYSA-N -1 0 156.206 1.576 50 0 ADAARM Cc1ccn(C)c1C(=O)[O-] 26441358 168887921 /nfs/dbraw/zinc/88/79/21/168887921.db2.gz SIZRIGSBZPWTOL-UHFFFAOYSA-N -1 0 139.154 1.032 50 0 in-vitro ADAARM Cc1ccn([C@@H](C)CC(=O)[O-])n1 32917842 168888030 /nfs/dbraw/zinc/88/80/30/168888030.db2.gz JGMFURPCLAFNGW-ZETCQYMHSA-N -1 0 168.196 1.227 50 0 ADAARM Cc1ccn2cc(CC(=O)[O-])nc2c1 19831690 168888391 /nfs/dbraw/zinc/88/83/91/168888391.db2.gz DWFKDSGSZDRUKL-UHFFFAOYSA-N -1 0 190.202 1.270 50 0 in-vitro ADAARM Cc1ccn(CCCC(=O)[O-])n1 12357815 168888537 /nfs/dbraw/zinc/88/85/37/168888537.db2.gz DDHNVLJTSLQYBB-UHFFFAOYSA-N -1 0 168.196 1.056 50 0 ADAARM Cc1ccnc(SCC(=O)[O-])c1 39240527 168889988 /nfs/dbraw/zinc/88/99/88/168889988.db2.gz NCSYHWIYKCKTQS-UHFFFAOYSA-N -1 0 183.232 1.567 50 0 ADAARM Cc1ccncc1CCC(=O)[O-] 39120752 168891182 /nfs/dbraw/zinc/89/11/82/168891182.db2.gz PYHZMMYMZLREKL-UHFFFAOYSA-N -1 0 165.192 1.407 50 0 in-vitro ADAARM Cc1ccsc1CC(=O)[O-] 20438879 168896052 /nfs/dbraw/zinc/89/60/52/168896052.db2.gz YTGJNMDKPCCOOT-UHFFFAOYSA-N -1 0 156.206 1.684 50 0 ADAARM Cc1cn2cc(CC(=O)[O-])nc2s1 31974096 168898637 /nfs/dbraw/zinc/89/86/37/168898637.db2.gz DMFXCYUDQZPWFQ-UHFFFAOYSA-N -1 0 196.231 1.331 50 0 ADAARM Cc1cnc(C(=O)[O-])cc1F 95763721 168900168 /nfs/dbraw/zinc/90/01/68/168900168.db2.gz APEBNSZTVWRXGT-UHFFFAOYSA-N -1 0 155.128 1.227 50 0 ADAARM Cc1cnc(C(=O)[O-])s1 20357789 168900665 /nfs/dbraw/zinc/90/06/65/168900665.db2.gz UYDGNRLMYZMDOG-UHFFFAOYSA-N -1 0 143.167 1.150 50 0 in-vitro ADAARM Cc1cnc(CCCC(=O)[O-])o1 82403943 168902294 /nfs/dbraw/zinc/90/22/94/168902294.db2.gz TWDPYVLIFPFCNO-UHFFFAOYSA-N -1 0 169.180 1.390 50 0 ADAARM Cc1cnc(F)c(C(=O)[O-])c1 71255538 168905288 /nfs/dbraw/zinc/90/52/88/168905288.db2.gz QAEHBCZQGGPDED-UHFFFAOYSA-N -1 0 155.128 1.227 50 0 in-vitro ADAARM Cc1cncc(CC(=O)[O-])c1 44375752 168909872 /nfs/dbraw/zinc/90/98/72/168909872.db2.gz CNQAFBFTQKCRFV-UHFFFAOYSA-N -1 0 151.165 1.017 50 0 ADAARM Cc1cncc(/C=C/C(=O)[O-])c1 82164153 168910385 /nfs/dbraw/zinc/91/03/85/168910385.db2.gz SUGXXVWXQDDZFV-NSCUHMNNSA-N -1 0 163.176 1.488 50 0 in-vitro ADAARM Cc1cncc(C)c1C(=O)[O-] 30677810 168910461 /nfs/dbraw/zinc/91/04/61/168910461.db2.gz BFPAYNUFGZDADB-UHFFFAOYSA-N -1 0 151.165 1.397 50 0 in-vitro ADAARM Cc1coc(/C=C/C(=O)[O-])n1 84818089 168917006 /nfs/dbraw/zinc/91/70/06/168917006.db2.gz CTCXZYRHHZVFOQ-NSCUHMNNSA-N -1 0 153.137 1.081 50 0 in-vitro ADAARM Cc1csc(=S)n1[O-] 1589244 168918987 /nfs/dbraw/zinc/91/89/87/168918987.db2.gz LOKDIDVKVVVVHK-UHFFFAOYSA-N -1 0 147.224 1.825 50 0 in-vitro ADAARM Cc1cocc1C(=O)[O-] 34363956 168919000 /nfs/dbraw/zinc/91/90/00/168919000.db2.gz XOEFJYKFWPVPNZ-UHFFFAOYSA-N -1 0 126.111 1.286 50 0 in-vitro ADAARM Cc1csc(/C=C/C(=O)[O-])n1 84766703 168919295 /nfs/dbraw/zinc/91/92/95/168919295.db2.gz ZXTYLJBGZKRLMS-NSCUHMNNSA-N -1 0 169.205 1.549 50 0 in-vitro ADAARM Cc1csc(C(=O)[O-])c1N 22114168 168919824 /nfs/dbraw/zinc/91/98/24/168919824.db2.gz AKXYKVHNZQCHMF-UHFFFAOYSA-N -1 0 157.194 1.337 50 0 in-vitro ADAARM Cc1csc(C(=O)[O-])c1 160004 168919969 /nfs/dbraw/zinc/91/99/69/168919969.db2.gz YCIVJGQMXZZPAB-UHFFFAOYSA-N -1 0 142.179 1.755 50 0 in-vitro ADAARM Cc1csc(N)c1C(=O)[O-] 20357766 168921441 /nfs/dbraw/zinc/92/14/41/168921441.db2.gz OQIFTAJMGYVKGG-UHFFFAOYSA-N -1 0 157.194 1.337 50 0 ADAARM Cc1n[n-]c(-c2cccs2)nc1=O 12336382 168924534 /nfs/dbraw/zinc/92/45/34/168924534.db2.gz XIRCMTYSHZIXFK-UHFFFAOYSA-N -1 0 193.231 1.202 50 0 ADAARM Cc1n[nH]c(C)c1[C@@H](C)CC(=O)[O-] 83255290 168925844 /nfs/dbraw/zinc/92/58/44/168925844.db2.gz LIQQUKTZYMHVQM-YFKPBYRVSA-N -1 0 182.223 1.605 50 0 ADAARM Cc1n[nH]c(C)c1[C@H](C)C(=O)[O-] 9694727 168926435 /nfs/dbraw/zinc/92/64/35/168926435.db2.gz NZNHRSWYGFKKBQ-BYPYZUCNSA-N -1 0 168.196 1.215 50 0 in-vitro ADAARM Cc1nc(C(C)C)oc1C(=O)[O-] 58518340 168934409 /nfs/dbraw/zinc/93/44/09/168934409.db2.gz VTWAJTGRBAZVFC-UHFFFAOYSA-N -1 0 169.180 1.805 50 0 in-vitro ADAARM Cc1nc(CC(=O)[O-])c(C)s1 129010 168936478 /nfs/dbraw/zinc/93/64/78/168936478.db2.gz FFPWICPYXBDRHM-UHFFFAOYSA-N -1 0 171.221 1.387 50 0 in-vitro ADAARM Cc1nc(Cl)sc1C(=O)[O-] 545160 168943586 /nfs/dbraw/zinc/94/35/86/168943586.db2.gz LDUFDQVROYUUBS-UHFFFAOYSA-N -1 0 177.612 1.803 50 0 in-vitro ADAARM Cc1nc(Cl)ccc1CC(=O)[O-] 44375588 168943768 /nfs/dbraw/zinc/94/37/68/168943768.db2.gz LDTGOJBKHDOHHF-UHFFFAOYSA-N -1 0 185.610 1.671 50 0 ADAARM Cc1nc2[nH]c(C(=O)[O-])cc2s1 82395394 168953013 /nfs/dbraw/zinc/95/30/13/168953013.db2.gz JZPNZZPOEUTIRD-UHFFFAOYSA-N -1 0 182.204 1.631 50 0 ADAARM Cc1nc2c([nH]1)[C@H](C(=O)[O-])CCC2 76089171 168954756 /nfs/dbraw/zinc/95/47/56/168954756.db2.gz HVPNECYOQDSLBF-ZCFIWIBFSA-N -1 0 180.207 1.223 50 0 ADAARM Cc1nc2ccc(C(=O)[O-])cc2o1 26894723 168956349 /nfs/dbraw/zinc/95/63/49/168956349.db2.gz GFYDDTFAVDJJAI-UHFFFAOYSA-N -1 0 177.159 1.834 50 0 ADAARM Cc1nc2cc(C(=O)[O-])ccc2o1 20222848 168956476 /nfs/dbraw/zinc/95/64/76/168956476.db2.gz ICISTTBZCYNXMA-UHFFFAOYSA-N -1 0 177.159 1.834 50 0 in-vitro ADAARM Cc1nc2cc(CC(=O)[O-])ccc2o1 1390734 168956763 /nfs/dbraw/zinc/95/67/63/168956763.db2.gz XZTMGHNOIGLWHW-UHFFFAOYSA-N -1 0 191.186 1.763 50 0 ADAARM Cc1nc2ccncc2cc1C(=O)[O-] 154209 168958062 /nfs/dbraw/zinc/95/80/62/168958062.db2.gz QPJMZENOEJWDKD-UHFFFAOYSA-N -1 0 188.186 1.636 50 0 in-vitro ADAARM Cc1nc2ncccc2cc1C(=O)[O-] 154196 168960562 /nfs/dbraw/zinc/96/05/62/168960562.db2.gz STQOBEMCYUGNTL-UHFFFAOYSA-N -1 0 188.186 1.636 50 0 in-vitro ADAARM Cc1ncc(C(=O)[O-])s1 1688638 168962270 /nfs/dbraw/zinc/96/22/70/168962270.db2.gz QCXCIYPOMMIBHO-UHFFFAOYSA-N -1 0 143.167 1.150 50 0 in-vitro ADAARM Cc1ncc(C(=O)[O-])cc1F 82406837 168962736 /nfs/dbraw/zinc/96/27/36/168962736.db2.gz LKTUUSBGSVWDAL-UHFFFAOYSA-N -1 0 155.128 1.227 50 0 ADAARM Cc1nccc(Cl)c1C(=O)[O-] 21986388 168970389 /nfs/dbraw/zinc/97/03/89/168970389.db2.gz SJURQBMTXUBKKS-UHFFFAOYSA-N -1 0 171.583 1.742 50 0 in-vitro ADAARM Cc1ncsc1CCC(=O)[O-] 2559700 168979726 /nfs/dbraw/zinc/97/97/26/168979726.db2.gz HPMBMJNAPIPXFK-UHFFFAOYSA-N -1 0 171.221 1.469 50 0 in-vitro ADAARM Cc1nn(C(C)C)c(C)c1CC(=O)[O-] 26546273 168981550 /nfs/dbraw/zinc/98/15/50/168981550.db2.gz ZERXEZOBCJYCJF-UHFFFAOYSA-N -1 0 196.250 1.708 50 0 in-vitro ADAARM Cc1nn(C)c(C)c1C[C@@H](C)C(=O)[O-] 26547040 168981785 /nfs/dbraw/zinc/98/17/85/168981785.db2.gz SYZXDAOTZRWAOH-ZCFIWIBFSA-N -1 0 196.250 1.300 50 0 in-vitro ADAARM Cc1nn(C)c(C(=O)[O-])c1Cl 333392 168981828 /nfs/dbraw/zinc/98/18/28/168981828.db2.gz BSCNPVBDEITWDU-UHFFFAOYSA-N -1 0 174.587 1.080 50 0 in-vitro ADAARM Cc1nn(C)c(C)c1/C=C/C(=O)[O-] 2565665 168981928 /nfs/dbraw/zinc/98/19/28/168981928.db2.gz CPODDZWDVLFYKN-SNAWJCMRSA-N -1 0 180.207 1.135 50 0 in-vitro ADAARM Cc1nn(C)c(Cl)c1C(=O)[O-] 161799 168983023 /nfs/dbraw/zinc/98/30/23/168983023.db2.gz RRWQERXMLIEDKJ-UHFFFAOYSA-N -1 0 174.587 1.080 50 0 in-vitro ADAARM Cc1nn(C)c2sc(C(=O)[O-])cc12 158973 168985190 /nfs/dbraw/zinc/98/51/90/168985190.db2.gz QRANSYHQSVJLHX-UHFFFAOYSA-N -1 0 196.231 1.641 50 0 in-vitro ADAARM Cc1nn(CC(=O)[O-])c2ccccc12 4110703 168985384 /nfs/dbraw/zinc/98/53/84/168985384.db2.gz LFDOOTGCEZRKSA-UHFFFAOYSA-N -1 0 190.202 1.429 50 0 ADAARM Cc1nn(CC(F)F)cc1C(=O)[O-] 20348904 168986222 /nfs/dbraw/zinc/98/62/22/168986222.db2.gz QKFOCVIKVFMEFR-UHFFFAOYSA-N -1 0 190.149 1.155 50 0 ADAARM Cc1nn(C[C@H](C)C(=O)[O-])c(C)c1C 4502557 168987444 /nfs/dbraw/zinc/98/74/44/168987444.db2.gz FSZIWKPHMFVUFJ-LURJTMIESA-N -1 0 196.250 1.529 50 0 ADAARM Cc1nnc2sc(C(=O)[O-])c(C)n12 33503342 168995039 /nfs/dbraw/zinc/99/50/39/168995039.db2.gz MNJOZCQBJCHTEM-UHFFFAOYSA-N -1 0 197.219 1.106 50 0 ADAARM Cc1nnsc1SCC(=O)[O-] 1385558 168997614 /nfs/dbraw/zinc/99/76/14/168997614.db2.gz ZBZCOMAOWSOBKS-UHFFFAOYSA-N -1 0 190.249 1.023 50 0 ADAARM Cc1noc(C)c1C(C)(C)C(=O)[O-] 77254952 168999197 /nfs/dbraw/zinc/99/91/97/168999197.db2.gz SMKLRTNSXAESAB-UHFFFAOYSA-N -1 0 183.207 1.654 50 0 in-vitro ADAARM Cc1noc(C)c1C[C@H](C)C(=O)[O-] 26547923 168999210 /nfs/dbraw/zinc/99/92/10/168999210.db2.gz PDYABMIUDRMKQX-YFKPBYRVSA-N -1 0 183.207 1.555 50 0 in-vitro ADAARM Cc1noc(Cl)c1CCC(=O)[O-] 38342298 169000802 /nfs/dbraw/zinc/00/08/02/169000802.db2.gz RZDGDNHYKLVMJR-UHFFFAOYSA-N -1 0 189.598 1.654 50 0 in-vitro ADAARM Cc1noc(Cl)c1CC(=O)[O-] 45930317 169001807 /nfs/dbraw/zinc/00/18/07/169001807.db2.gz NQYMIIDHCSQYER-UHFFFAOYSA-N -1 0 175.571 1.264 50 0 in-vitro ADAARM Cc1noc2cc(C(=O)[O-])ccc12 82869304 169002888 /nfs/dbraw/zinc/00/28/88/169002888.db2.gz LSHMEBZXWVZFLD-UHFFFAOYSA-N -1 0 177.159 1.834 50 0 ADAARM Cc1noc2ncc(C(=O)[O-])cc12 12505606 169003977 /nfs/dbraw/zinc/00/39/77/169003977.db2.gz NLIRONWJOAZNMV-UHFFFAOYSA-N -1 0 178.147 1.229 50 0 in-vitro ADAARM Cc1nsc(NC2CC2)c1C(=O)[O-] 21950390 169004165 /nfs/dbraw/zinc/00/41/65/169004165.db2.gz KKSGNJMNLUYXQP-UHFFFAOYSA-N -1 0 198.247 1.724 50 0 ADAARM Cc1nsc(C)c1C(=O)[O-] 82406050 169004314 /nfs/dbraw/zinc/00/43/14/169004314.db2.gz QFUYZERHMQJGCA-UHFFFAOYSA-N -1 0 157.194 1.458 50 0 in-vitro ADAARM Cc1nscc1CC(=O)[O-] 82845940 169006516 /nfs/dbraw/zinc/00/65/16/169006516.db2.gz SNFHLTIWXIQVKK-UHFFFAOYSA-N -1 0 157.194 1.079 50 0 ADAARM Cc1oc(C)c(C(=O)[O-])c1C 4218859 169006863 /nfs/dbraw/zinc/00/68/63/169006863.db2.gz BAZBYDHOWMSZBD-UHFFFAOYSA-N -1 0 154.165 1.903 50 0 in-vitro ADAARM Cc1nscc1C(=O)[O-] 20441948 169007182 /nfs/dbraw/zinc/00/71/82/169007182.db2.gz BOTUFHIAKJCIPY-UHFFFAOYSA-N -1 0 143.167 1.150 50 0 in-vitro ADAARM Cc1nsc2ncc(C(=O)[O-])cc12 12907619 169007717 /nfs/dbraw/zinc/00/77/17/169007717.db2.gz OUNNJHFIXIZXES-UHFFFAOYSA-N -1 0 194.215 1.698 50 0 in-vitro ADAARM Cc1oc(C(C)C)nc1C(=O)[O-] 38530121 169007816 /nfs/dbraw/zinc/00/78/16/169007816.db2.gz JBJZTLXRNSABDA-UHFFFAOYSA-N -1 0 169.180 1.805 50 0 ADAARM Cc1oc(C2CC2)nc1C(=O)[O-] 51075534 169008171 /nfs/dbraw/zinc/00/81/71/169008171.db2.gz MCIWPTRDTKMNDP-UHFFFAOYSA-N -1 0 167.164 1.559 50 0 in-vitro ADAARM Cc1oc2c(c1C(=O)[O-])C(=O)CCC2 20082938 169008540 /nfs/dbraw/zinc/00/85/40/169008540.db2.gz RDTZWOOKIBKFCJ-UHFFFAOYSA-N -1 0 194.186 1.805 50 0 biogenic,in-vitro ADAARM Cc1occc1C(=O)[O-] 152320 169012107 /nfs/dbraw/zinc/01/21/07/169012107.db2.gz CFGQZVOVFIZRMN-UHFFFAOYSA-N -1 0 126.111 1.286 50 0 in-vitro ADAARM Cc1onc(C(C)C)c1C(=O)[O-] 4384427 169012426 /nfs/dbraw/zinc/01/24/26/169012426.db2.gz TYGXTLZIBFXYQP-UHFFFAOYSA-N -1 0 169.180 1.805 50 0 in-vitro ADAARM Cc1onc(-c2ccco2)c1C(=O)[O-] 16719727 169012808 /nfs/dbraw/zinc/01/28/08/169012808.db2.gz YUJZEBYXWIDUAX-UHFFFAOYSA-N -1 0 193.158 1.941 50 0 ADAARM Cc1onc(C(C)(C)C)c1C(=O)[O-] 19682374 169013080 /nfs/dbraw/zinc/01/30/80/169013080.db2.gz UKBDFVBVJCUFQV-UHFFFAOYSA-N -1 0 183.207 1.979 50 0 in-vitro ADAARM Cc1onc(C(F)(F)F)c1C(=O)[O-] 72209510 169013124 /nfs/dbraw/zinc/01/31/24/169013124.db2.gz NKEMTGNAWYMKQA-UHFFFAOYSA-N -1 0 195.096 1.700 50 0 ADAARM Cc1o[n-]c(=O)c1Br 79490795 169013515 /nfs/dbraw/zinc/01/35/15/169013515.db2.gz GQXJRXHATDGRSM-UHFFFAOYSA-N -1 0 177.985 1.451 50 0 in-vitro ADAARM Cc1onc(C2CC2)c1C(=O)[O-] 19682366 169014124 /nfs/dbraw/zinc/01/41/24/169014124.db2.gz UZLVDVUHBYMQBT-UHFFFAOYSA-N -1 0 167.164 1.559 50 0 in-vitro ADAARM Cc1scc(C(=O)[O-])c1N 39473775 169014336 /nfs/dbraw/zinc/01/43/36/169014336.db2.gz UEGHDHJPAIWDJC-UHFFFAOYSA-N -1 0 157.194 1.337 50 0 ADAARM Cc1sc(N)c(C(=O)[O-])c1C 3163107 169014412 /nfs/dbraw/zinc/01/44/12/169014412.db2.gz VYNRDZHHFONHMH-UHFFFAOYSA-N -1 0 171.221 1.645 50 0 in-vitro ADAARM Cc1sccc1C(=O)[O-] 2385502 169014503 /nfs/dbraw/zinc/01/45/03/169014503.db2.gz YJZOPBSZDIBXBG-UHFFFAOYSA-N -1 0 142.179 1.755 50 0 in-vitro ADAARM Cc1sc(Cl)nc1C(=O)[O-] 85224536 169014602 /nfs/dbraw/zinc/01/46/02/169014602.db2.gz XQOVYTYVLXOMPR-UHFFFAOYSA-N -1 0 177.612 1.803 50 0 in-vitro ADAARM Cc1sccc1CC(=O)[O-] 248512 169014988 /nfs/dbraw/zinc/01/49/88/169014988.db2.gz WLWMZUZOBOPULL-UHFFFAOYSA-N -1 0 156.206 1.684 50 0 in-vitro ADAARM Cc1s[n-]c(=O)c1Br 3128502 169016540 /nfs/dbraw/zinc/01/65/40/169016540.db2.gz IYBZJJUVXDXTOF-UHFFFAOYSA-N -1 0 194.053 1.920 50 0 ADAARM Cc1scnc1C(=O)[O-] 20357791 169016544 /nfs/dbraw/zinc/01/65/44/169016544.db2.gz OIWNDJQQIMISPC-UHFFFAOYSA-N -1 0 143.167 1.150 50 0 in-vitro ADAARM Cn1[n-]c(-c2ccccc2)cc1=O 5756553 169027374 /nfs/dbraw/zinc/02/73/74/169027374.db2.gz INOLYMVSZFIBGA-UHFFFAOYSA-N -1 0 174.203 1.380 50 0 in-vitro ADAARM Cn1c(=O)cc([O-])c2ccccc21 18190627 169029666 /nfs/dbraw/zinc/02/96/66/169029666.db2.gz RTNPPPQVXREFKX-UHFFFAOYSA-N -1 0 175.187 1.244 50 0 biogenic,in-vitro ADAARM Cn1c(=S)[n-]c2sccc2c1=O 6537275 169030476 /nfs/dbraw/zinc/03/04/76/169030476.db2.gz YZHNKLQNNXOOMN-UHFFFAOYSA-N -1 0 198.272 1.658 50 0 in-vitro ADAARM Cn1c(CC(=O)[O-])nc2ccccc21 28531664 169030507 /nfs/dbraw/zinc/03/05/07/169030507.db2.gz FGTABQOMCYBWRY-UHFFFAOYSA-N -1 0 190.202 1.200 50 0 ADAARM Cn1c(=S)[n-]c2ccsc2c1=O 12504963 169030541 /nfs/dbraw/zinc/03/05/41/169030541.db2.gz NUWPXBHTEMDQJU-UHFFFAOYSA-N -1 0 198.272 1.658 50 0 in-vitro ADAARM Cn1c(C(=O)[O-])nc2cc(F)ccc21 84305012 169030545 /nfs/dbraw/zinc/03/05/45/169030545.db2.gz LPQAKFSJGGEHHP-UHFFFAOYSA-N -1 0 194.165 1.411 50 0 ADAARM Cn1c(C(=O)[O-])cc2cccc(O)c21 82389803 169030579 /nfs/dbraw/zinc/03/05/79/169030579.db2.gz QRMMLYQZGNBZHH-UHFFFAOYSA-N -1 0 191.186 1.582 50 0 ADAARM Cn1c(C(=O)[O-])cc2ccc(O)cc21 40165632 169030714 /nfs/dbraw/zinc/03/07/14/169030714.db2.gz JKXFXYLSGNVODW-UHFFFAOYSA-N -1 0 191.186 1.582 50 0 ADAARM Cn1c(C(=O)[O-])cc2c(O)cccc21 38392147 169030920 /nfs/dbraw/zinc/03/09/20/169030920.db2.gz CKZLTECAOSGTBC-UHFFFAOYSA-N -1 0 191.186 1.582 50 0 ADAARM Cn1c(C(=O)[O-])nc2ccccc21 2385171 169031053 /nfs/dbraw/zinc/03/10/53/169031053.db2.gz YHHVGKXAIOVFOH-UHFFFAOYSA-N -1 0 176.175 1.272 50 0 in-vitro ADAARM Cn1c(C(=O)[O-])nc2c(F)cccc21 107289060 169031186 /nfs/dbraw/zinc/03/11/86/169031186.db2.gz ZZYOYJDXRBSURT-UHFFFAOYSA-N -1 0 194.165 1.411 50 0 ADAARM Cn1c(=S)[n-]c2ccccc2c1=O 3886416 169031189 /nfs/dbraw/zinc/03/11/89/169031189.db2.gz NVINMHFLRZHVKS-UHFFFAOYSA-N -1 0 192.243 1.596 50 0 in-vitro ADAARM Cn1c(CC(=O)[O-])cc2ccccc21 345701 169031235 /nfs/dbraw/zinc/03/12/35/169031235.db2.gz WOSJKENLZHUUMC-UHFFFAOYSA-N -1 0 189.214 1.805 50 0 in-vitro ADAARM Cn1c(C(=O)[O-])ccc1C(F)(F)F 82388549 169031301 /nfs/dbraw/zinc/03/13/01/169031301.db2.gz BWPFELYNSHMVHN-UHFFFAOYSA-N -1 0 193.124 1.742 50 0 in-vitro ADAARM Cn1c(C(=O)[O-])cc2occc21 4277399 169031335 /nfs/dbraw/zinc/03/13/35/169031335.db2.gz ITEWRYWRNQCNHT-UHFFFAOYSA-N -1 0 165.148 1.470 50 0 biogenic,in-vitro ADAARM Cn1c(C(=O)[O-])cc2ccccc21 142380 169031363 /nfs/dbraw/zinc/03/13/63/169031363.db2.gz MAHAMBLNIDMREX-UHFFFAOYSA-N -1 0 175.187 1.877 50 0 biogenic,in-vitro ADAARM Cn1c(C(=O)[O-])nc2cccc(F)c21 107289063 169031426 /nfs/dbraw/zinc/03/14/26/169031426.db2.gz YBIVEZOEPKLTMT-UHFFFAOYSA-N -1 0 194.165 1.411 50 0 ADAARM Cn1c(C(=O)[O-])cc2cccnc21 75585647 169031618 /nfs/dbraw/zinc/03/16/18/169031618.db2.gz BPPWMLACXOQJNZ-UHFFFAOYSA-N -1 0 176.175 1.272 50 0 in-vitro ADAARM Cn1c(C(=O)[O-])cc2sccc21 4271679 169031826 /nfs/dbraw/zinc/03/18/26/169031826.db2.gz TZHAUWSWUZWKLK-UHFFFAOYSA-N -1 0 181.216 1.938 50 0 in-vitro ADAARM Cn1cc(-c2ccc(C(=O)[O-])o2)cn1 38581028 169034718 /nfs/dbraw/zinc/03/47/18/169034718.db2.gz CVNAEUCSHIDKPK-UHFFFAOYSA-N -1 0 192.174 1.378 50 0 ADAARM Cn1cc(-c2c[nH]cc2C(=O)[O-])cn1 37245344 169035219 /nfs/dbraw/zinc/03/52/19/169035219.db2.gz MCSYBSHTCWIUPD-UHFFFAOYSA-N -1 0 191.190 1.113 50 0 in-vitro ADAARM Cn1cc(C(=O)[O-])c(C(F)F)n1 40435261 169036155 /nfs/dbraw/zinc/03/61/55/169036155.db2.gz RLOHOBNEYHBZID-UHFFFAOYSA-N -1 0 176.122 1.056 50 0 in-vitro ADAARM Cn1cc(C(=O)[O-])c2ccccc21 403141 169036483 /nfs/dbraw/zinc/03/64/83/169036483.db2.gz HVRCLXXJIQTXHC-UHFFFAOYSA-N -1 0 175.187 1.877 50 0 in-vitro ADAARM Cn1cc(C(=O)[O-])c(C(F)(F)F)c1 32911375 169036559 /nfs/dbraw/zinc/03/65/59/169036559.db2.gz SWIGLLMSRXLGCV-UHFFFAOYSA-N -1 0 193.124 1.742 50 0 in-vitro ADAARM Cn1cc(C(=O)[O-])c(C2CCCC2)n1 54078286 169036620 /nfs/dbraw/zinc/03/66/20/169036620.db2.gz BFJJTMAWFVZDQV-UHFFFAOYSA-N -1 0 194.234 1.776 50 0 ADAARM Cn1cc(C(=O)[O-])c(C2CCC2)n1 212859324 169036735 /nfs/dbraw/zinc/03/67/35/169036735.db2.gz NXTZUDXEWDJFJK-UHFFFAOYSA-N -1 0 180.207 1.386 50 0 ADAARM Cn1cc(C(=O)[O-])c(C(F)(F)F)n1 2388286 169036762 /nfs/dbraw/zinc/03/67/62/169036762.db2.gz FZNKJQNEJGXCJH-UHFFFAOYSA-N -1 0 194.112 1.137 50 0 in-vitro ADAARM Cn1cc(C(=O)[O-])c(C(C)(C)C)n1 26511240 169036768 /nfs/dbraw/zinc/03/67/68/169036768.db2.gz JTQODPDZPJQEKR-UHFFFAOYSA-N -1 0 182.223 1.416 50 0 in-vitro ADAARM Cn1cc(C(=O)[O-])c2ccncc21 83272476 169037018 /nfs/dbraw/zinc/03/70/18/169037018.db2.gz REAWBUYYYAJMCH-UHFFFAOYSA-N -1 0 176.175 1.272 50 0 ADAARM Cn1cc(C(=O)[O-])c(-c2ccco2)n1 11920528 169037041 /nfs/dbraw/zinc/03/70/41/169037041.db2.gz OZEWXBCUZMIVAQ-UHFFFAOYSA-N -1 0 192.174 1.378 50 0 ADAARM Cn1cc(C(=O)[O-])c2cccnc21 38523247 169037106 /nfs/dbraw/zinc/03/71/06/169037106.db2.gz KHIJNUGJNMUEFX-UHFFFAOYSA-N -1 0 176.175 1.272 50 0 in-vitro ADAARM Cn1cc(C(F)(F)F)nc1C(=O)[O-] 107234934 169037168 /nfs/dbraw/zinc/03/71/68/169037168.db2.gz DYQXNEOHILYDEP-UHFFFAOYSA-N -1 0 194.112 1.137 50 0 ADAARM Cn1cc(C(=O)[O-])c(-c2ccoc2)n1 87290670 169037274 /nfs/dbraw/zinc/03/72/74/169037274.db2.gz KUPJRZDQGVVEBM-UHFFFAOYSA-N -1 0 192.174 1.378 50 0 in-vitro ADAARM Cn1cc(CC(=O)[O-])c2ccccc21 269790 169038633 /nfs/dbraw/zinc/03/86/33/169038633.db2.gz NAIPEFIYIQFVFC-UHFFFAOYSA-N -1 0 189.214 1.805 50 0 in-vitro ADAARM Cn1cc(Cl)c(CCC(=O)[O-])n1 12358033 169039354 /nfs/dbraw/zinc/03/93/54/169039354.db2.gz FJQNUNBQWRUPSI-UHFFFAOYSA-N -1 0 188.614 1.091 50 0 ADAARM Cn1cc(Cl)cc1C(=O)[O-] 7986287 169040437 /nfs/dbraw/zinc/04/04/37/169040437.db2.gz BLQFVHZDNOJQFF-UHFFFAOYSA-N -1 0 159.572 1.377 50 0 in-vitro ADAARM Cn1cc2c(C(=O)[O-])cccc2n1 66322788 169042805 /nfs/dbraw/zinc/04/28/05/169042805.db2.gz DPLXRRMSJKKHDU-UHFFFAOYSA-N -1 0 176.175 1.272 50 0 in-vitro ADAARM Cn1cc2cccc(C(=O)[O-])c2n1 66322791 169042922 /nfs/dbraw/zinc/04/29/22/169042922.db2.gz ZEBWGCUXSPBILS-UHFFFAOYSA-N -1 0 176.175 1.272 50 0 in-vitro ADAARM Cn1cc2cc(C(=O)[O-])ccc2n1 66322789 169043488 /nfs/dbraw/zinc/04/34/88/169043488.db2.gz HNFGGBMTWQVAED-UHFFFAOYSA-N -1 0 176.175 1.272 50 0 in-vitro ADAARM Cn1ccc(-c2cc(C(=O)[O-])n[nH]2)c1 71500918 169043722 /nfs/dbraw/zinc/04/37/22/169043722.db2.gz BUZPAJGYMKBXDY-UHFFFAOYSA-N -1 0 191.190 1.113 50 0 in-vitro ADAARM Cn1cc2ccc(C(=O)[O-])cc2n1 44682167 169043776 /nfs/dbraw/zinc/04/37/76/169043776.db2.gz NVLCMLWKXVOTAJ-UHFFFAOYSA-N -1 0 176.175 1.272 50 0 in-vitro ADAARM Cn1ccc(CCC(=O)[O-])c1 71495480 169045532 /nfs/dbraw/zinc/04/55/32/169045532.db2.gz MQVFNRISWMTKKW-UHFFFAOYSA-N -1 0 153.181 1.042 50 0 ADAARM Cn1ccc(/C=C/C(=O)[O-])c1 82587525 169045768 /nfs/dbraw/zinc/04/57/68/169045768.db2.gz BKQIMUXRFYSQEA-NSCUHMNNSA-N -1 0 151.165 1.123 50 0 in-vitro ADAARM Cn1ccc([C@@H]2C[C@H]2C(=O)[O-])c1 82522663 169046776 /nfs/dbraw/zinc/04/67/76/169046776.db2.gz TYHUNUYIRIHNPB-JGVFFNPUSA-N -1 0 165.192 1.213 50 0 ADAARM Cn1ccc2[nH]c(C(=O)[O-])cc21 67799917 169046856 /nfs/dbraw/zinc/04/68/56/169046856.db2.gz MKNMFJGDGQHMER-UHFFFAOYSA-N -1 0 164.164 1.205 50 0 ADAARM Cn1ccc2c(C(=O)[O-])cccc21 12370304 169046880 /nfs/dbraw/zinc/04/68/80/169046880.db2.gz FUPJJUHCLDXVGX-UHFFFAOYSA-N -1 0 175.187 1.877 50 0 in-vitro ADAARM Cn1ccc2c(C(=O)[O-])ccnc21 32824423 169047005 /nfs/dbraw/zinc/04/70/05/169047005.db2.gz FDPGPKFADPMZLJ-UHFFFAOYSA-N -1 0 176.175 1.272 50 0 in-vitro ADAARM Cn1ccc2cccc(C(=O)[O-])c21 12370798 169047676 /nfs/dbraw/zinc/04/76/76/169047676.db2.gz DWKIPLIDZYRILV-UHFFFAOYSA-N -1 0 175.187 1.877 50 0 in-vitro ADAARM Cn1ccc2ccc(C(=O)[O-])cc21 12370282 169047862 /nfs/dbraw/zinc/04/78/62/169047862.db2.gz DJQOGNYSBOIJKE-UHFFFAOYSA-N -1 0 175.187 1.877 50 0 in-vitro ADAARM Cn1ccc2cc(C(=O)[O-])cnc21 79032268 169047873 /nfs/dbraw/zinc/04/78/73/169047873.db2.gz QAEFMEIYIBNWLW-UHFFFAOYSA-N -1 0 176.175 1.272 50 0 in-vitro ADAARM Cn1cccc1/C=C/C(=O)[O-] 4206320 169047880 /nfs/dbraw/zinc/04/78/80/169047880.db2.gz XCNRMRKBMPBEBG-SNAWJCMRSA-N -1 0 151.165 1.123 50 0 in-vitro ADAARM Cn1cccc1-c1cc(C(=O)[O-])no1 71980943 169047926 /nfs/dbraw/zinc/04/79/26/169047926.db2.gz BRRLYKWPVBTLOR-UHFFFAOYSA-N -1 0 192.174 1.378 50 0 in-vitro ADAARM Cn1ccc2cc(C(=O)[O-])ccc21 2512945 169047976 /nfs/dbraw/zinc/04/79/76/169047976.db2.gz UHQAIJFIXCOBCN-UHFFFAOYSA-N -1 0 175.187 1.877 50 0 in-vitro ADAARM Cn1cccc1-c1cc(C(=O)[O-])n[nH]1 812774 169048440 /nfs/dbraw/zinc/04/84/40/169048440.db2.gz ABCWEWNWAYDITM-UHFFFAOYSA-N -1 0 191.190 1.113 50 0 in-vitro ADAARM Cn1ccc2ncc(C(=O)[O-])cc21 219478190 169048688 /nfs/dbraw/zinc/04/86/88/169048688.db2.gz QAKWYQJQTAJFER-UHFFFAOYSA-N -1 0 176.175 1.272 50 0 ADAARM Cn1cccc1CCC(=O)[O-] 20520753 169048899 /nfs/dbraw/zinc/04/88/99/169048899.db2.gz XSAZQIFVNCTKEU-UHFFFAOYSA-N -1 0 153.181 1.042 50 0 in-vitro ADAARM Cn1cnc(C(=O)[O-])c1C(F)(F)F 110916198 169054692 /nfs/dbraw/zinc/05/46/92/169054692.db2.gz ZVMYPWGZBCKYFZ-UHFFFAOYSA-N -1 0 194.112 1.137 50 0 ADAARM Cn1cnc2cc(C(=O)[O-])ccc21 4343361 169054889 /nfs/dbraw/zinc/05/48/89/169054889.db2.gz KAJLCBKTWRUQOI-UHFFFAOYSA-N -1 0 176.175 1.272 50 0 in-vitro ADAARM Cn1cnc2c(C(=O)[O-])cccc21 45238292 169054983 /nfs/dbraw/zinc/05/49/83/169054983.db2.gz KANGLPGGTDOWJO-UHFFFAOYSA-N -1 0 176.175 1.272 50 0 in-vitro ADAARM Cn1cnc2ccc(C(=O)[O-])cc21 40448414 169057053 /nfs/dbraw/zinc/05/70/53/169057053.db2.gz GKPKZMOUMKZJSM-UHFFFAOYSA-N -1 0 176.175 1.272 50 0 ADAARM Cn1cnc2cccc(C(=O)[O-])c21 45238290 169057936 /nfs/dbraw/zinc/05/79/36/169057936.db2.gz KGMXGKIPZPNWST-UHFFFAOYSA-N -1 0 176.175 1.272 50 0 in-vitro ADAARM Cn1[n-]c(-c2ccccc2)cc1=O 100151013 169059703 /nfs/dbraw/zinc/05/97/03/169059703.db2.gz NRFHROYGWWFLKU-UHFFFAOYSA-N -1 0 174.203 1.793 50 0 ADAARM Cn1nc(-c2ccco2)cc1C(=O)[O-] 5177747 169060160 /nfs/dbraw/zinc/06/01/60/169060160.db2.gz MOPCEJWYTICWJM-UHFFFAOYSA-N -1 0 192.174 1.378 50 0 in-vitro ADAARM Cn1[n-]c(-c2ccncc2)cc1=O 100586489 169060450 /nfs/dbraw/zinc/06/04/50/169060450.db2.gz ADHRPFTVRURUGL-UHFFFAOYSA-N -1 0 175.191 1.188 50 0 ADAARM Cn1nc(C(=O)[O-])cc1C1CCCC1 41206648 169060794 /nfs/dbraw/zinc/06/07/94/169060794.db2.gz QWEXUVGWEXTESN-UHFFFAOYSA-N -1 0 194.234 1.776 50 0 ADAARM Cn1[n-]c(C(F)(F)F)cc1=S 44154489 169060801 /nfs/dbraw/zinc/06/08/01/169060801.db2.gz PHFILHOZQWIUOM-UHFFFAOYSA-N -1 0 182.170 1.728 50 0 ADAARM Cn1nc(C(C)(C)C)cc1C(=O)[O-] 122040 169060806 /nfs/dbraw/zinc/06/08/06/169060806.db2.gz SFSXXMXHJOSBAZ-UHFFFAOYSA-N -1 0 182.223 1.416 50 0 in-vitro ADAARM Cn1[n-]c(C(F)F)cc1=O 100253467 169061036 /nfs/dbraw/zinc/06/10/36/169061036.db2.gz KFXMFYSIIHTNNS-UHFFFAOYSA-N -1 0 148.112 1.063 50 0 in-vitro ADAARM Cn1nc(C(=O)[O-])c2cc(F)ccc21 40448529 169061091 /nfs/dbraw/zinc/06/10/91/169061091.db2.gz MZEJUCPSOXTCSZ-UHFFFAOYSA-N -1 0 194.165 1.411 50 0 in-vitro ADAARM Cn1nc(C(=O)[O-])cc1C(C)(C)C 11802081 169061195 /nfs/dbraw/zinc/06/11/95/169061195.db2.gz DZQUOPWLXUSFKX-UHFFFAOYSA-N -1 0 182.223 1.416 50 0 ADAARM Cn1nc(C(=O)[O-])cc1C(F)F 20442847 169061241 /nfs/dbraw/zinc/06/12/41/169061241.db2.gz XJZOYEUCGIXABG-UHFFFAOYSA-N -1 0 176.122 1.056 50 0 ADAARM Cn1nc(C(=O)[O-])cc1-c1ccco1 5177741 169061361 /nfs/dbraw/zinc/06/13/61/169061361.db2.gz XXEWHNSDJMBLBK-UHFFFAOYSA-N -1 0 192.174 1.378 50 0 in-vitro ADAARM Cn1nc(C(F)F)cc1C(=O)[O-] 19737080 169061616 /nfs/dbraw/zinc/06/16/16/169061616.db2.gz AAHYTWRSQZFZCM-UHFFFAOYSA-N -1 0 176.122 1.056 50 0 ADAARM Cn1nc(C2CCC2)cc1C(=O)[O-] 96528526 169061652 /nfs/dbraw/zinc/06/16/52/169061652.db2.gz NIDZRYJEUFEWBB-UHFFFAOYSA-N -1 0 180.207 1.386 50 0 ADAARM Cn1[n-]c(C(F)(F)F)cc1=O 100008117 169061846 /nfs/dbraw/zinc/06/18/46/169061846.db2.gz UGVAQFVQIHNCJV-UHFFFAOYSA-N -1 0 166.102 1.145 50 0 in-vitro ADAARM Cn1nc(C(=O)[O-])cc1C(F)(F)F 4294603 169061877 /nfs/dbraw/zinc/06/18/77/169061877.db2.gz QMIUBFUPVMQMRE-UHFFFAOYSA-N -1 0 194.112 1.137 50 0 in-vitro ADAARM Cn1nc(C(=O)[O-])c2ccccc21 58277 169062151 /nfs/dbraw/zinc/06/21/51/169062151.db2.gz OVVDFORZEGKEJM-UHFFFAOYSA-N -1 0 176.175 1.272 50 0 in-vitro ADAARM Cn1nc(CC(=O)[O-])c2ccccc21 20442129 169062169 /nfs/dbraw/zinc/06/21/69/169062169.db2.gz YEXWKCLXINFBDI-UHFFFAOYSA-N -1 0 190.202 1.200 50 0 in-vitro ADAARM Cn1nc(C(F)(F)F)cc1C(=O)[O-] 1042939 169062251 /nfs/dbraw/zinc/06/22/51/169062251.db2.gz AQUQLOWJSBFHBD-UHFFFAOYSA-N -1 0 194.112 1.137 50 0 in-vitro ADAARM Cn1nc2ccccc2c1C(=O)[O-] 3880872 169062732 /nfs/dbraw/zinc/06/27/32/169062732.db2.gz ABRISPFTOZIXMP-UHFFFAOYSA-N -1 0 176.175 1.272 50 0 in-vitro ADAARM Cn1ncc(C(F)F)c1C(=O)[O-] 20442841 169062880 /nfs/dbraw/zinc/06/28/80/169062880.db2.gz MXCUWKCYUZGIMK-UHFFFAOYSA-N -1 0 176.122 1.056 50 0 ADAARM Cn1ncc(C(=O)[O-])c1C1CCC1 257836998 169063313 /nfs/dbraw/zinc/06/33/13/169063313.db2.gz LDTABXJEQXILGO-UHFFFAOYSA-N -1 0 180.207 1.386 50 0 ADAARM Cn1ncc(C(=O)[O-])c1C(F)(F)F 4284807 169063510 /nfs/dbraw/zinc/06/35/10/169063510.db2.gz VAKOSNKAXYJZRG-UHFFFAOYSA-N -1 0 194.112 1.137 50 0 in-vitro ADAARM Cn1ncc(C(=O)[O-])c1C(F)F 44831881 169063683 /nfs/dbraw/zinc/06/36/83/169063683.db2.gz CTTXMUZEFPPHGD-UHFFFAOYSA-N -1 0 176.122 1.056 50 0 in-vitro ADAARM Cn1ncc2cc(C(=O)[O-])sc21 82395410 169064461 /nfs/dbraw/zinc/06/44/61/169064461.db2.gz WTULXUJDPPZFDV-UHFFFAOYSA-N -1 0 182.204 1.333 50 0 ADAARM Cn1ncc2ccc(C(=O)[O-])cc21 44682160 169064698 /nfs/dbraw/zinc/06/46/98/169064698.db2.gz DNMTXRJELGPOGW-UHFFFAOYSA-N -1 0 176.175 1.272 50 0 in-vitro ADAARM Cn1ncc2ccc(CC(=O)[O-])cc21 82882490 169064832 /nfs/dbraw/zinc/06/48/32/169064832.db2.gz VDCCIXJDKOJUEZ-UHFFFAOYSA-N -1 0 190.202 1.200 50 0 in-vitro ADAARM Cn1ncc([O-])c1C(F)(F)F 38522884 169065025 /nfs/dbraw/zinc/06/50/25/169065025.db2.gz XGHXHATWNVUQCN-UHFFFAOYSA-N -1 0 166.102 1.145 50 0 in-vitro ADAARM Cn1ncc(Cl)c1CCC(=O)[O-] 12358034 169065027 /nfs/dbraw/zinc/06/50/27/169065027.db2.gz ZHNILXQNUSZZEY-UHFFFAOYSA-N -1 0 188.614 1.091 50 0 ADAARM Cn1ncc2c(C(=O)[O-])cccc21 64033494 169065614 /nfs/dbraw/zinc/06/56/14/169065614.db2.gz TYQSPGDKGHTOLA-UHFFFAOYSA-N -1 0 176.175 1.272 50 0 in-vitro ADAARM Cn1ncc2cc(CC(=O)[O-])ccc21 31893012 169066191 /nfs/dbraw/zinc/06/61/91/169066191.db2.gz ZBMRWTMHWMZQAD-UHFFFAOYSA-N -1 0 190.202 1.200 50 0 in-vitro ADAARM Cn1ncc2cc(C(=O)[O-])ccc21 31892956 169066194 /nfs/dbraw/zinc/06/61/94/169066194.db2.gz VWIWCHCBXWBREL-UHFFFAOYSA-N -1 0 176.175 1.272 50 0 in-vitro ADAARM Cn1ncc2cccc(C(=O)[O-])c21 66322786 169066819 /nfs/dbraw/zinc/06/68/19/169066819.db2.gz APWKGIDYINRPKW-UHFFFAOYSA-N -1 0 176.175 1.272 50 0 in-vitro ADAARM Cn1ncc2ccc(F)c(C(=O)[O-])c21 75852168 169066830 /nfs/dbraw/zinc/06/68/30/169066830.db2.gz ILOIDZAGOYWRCM-UHFFFAOYSA-N -1 0 194.165 1.411 50 0 ADAARM Fc1ccc(-n2nn[n-]c2=S)cc1 17822719 169081818 /nfs/dbraw/zinc/08/18/18/169081818.db2.gz SJCRPJPNUXPIPX-UHFFFAOYSA-N -1 0 196.210 1.090 50 0 ADAARM Fc1ccc([N-]c2nnns2)cc1 118243 169083410 /nfs/dbraw/zinc/08/34/10/169083410.db2.gz SVJUYKBOHMOAJO-UHFFFAOYSA-N -1 0 196.210 1.816 50 0 ADAARM Fc1cccc(-n2nn[n-]c2=S)c1 4205509 169086059 /nfs/dbraw/zinc/08/60/59/169086059.db2.gz LJTAYQURXWOBHW-UHFFFAOYSA-N -1 0 196.210 1.090 50 0 ADAARM Fc1cnc(Cl)c2nc[nH]c12 34579604 169089150 /nfs/dbraw/zinc/08/91/50/169089150.db2.gz DULUTDRRRDVDRY-UHFFFAOYSA-N -1 0 171.562 1.750 50 0 ADAARM Cc1nc(C(C)(C)C)oc1CC(=O)[O-] 57490219 168932692 /nfs/dbraw/zinc/93/26/92/168932692.db2.gz RWNMSMUWOYFMPW-UHFFFAOYSA-N -1 0 197.234 1.908 50 0 ADAARM N#C[N-]C(=O)Nc1ccc(Cl)cc1 400485 169105466 /nfs/dbraw/zinc/10/54/66/169105466.db2.gz IHUHHIXEUQJMFN-UHFFFAOYSA-N -1 0 195.609 1.943 50 0 ADAARM N#CNc1ccc(C(=O)[O-])cc1 22112605 169106842 /nfs/dbraw/zinc/10/68/42/169106842.db2.gz OJXNIYRRNNEFEB-UHFFFAOYSA-N -1 0 162.148 1.278 50 0 in-vitro ADAARM N#CN=c1[n-]nc(-c2ccncc2)o1 9698251 169106959 /nfs/dbraw/zinc/10/69/59/169106959.db2.gz GAIBBYUOXNJMSI-UHFFFAOYSA-N -1 0 187.162 1.025 50 0 ADAARM N#CNc1cccc(C(=O)[O-])c1 3597278 169107148 /nfs/dbraw/zinc/10/71/48/169107148.db2.gz YPROJFJRZCMMAW-UHFFFAOYSA-N -1 0 162.148 1.278 50 0 in-vitro ADAARM NC(=O)Nc1ccc(C(=O)[O-])cc1 81224735 169142509 /nfs/dbraw/zinc/14/25/09/169142509.db2.gz HOVRQUHNZHBKKJ-UHFFFAOYSA-N -1 0 180.163 1.289 50 0 in-vitro ADAARM N=C1[N-]C(=O)C(F)(F)C1(F)F 39957487 169144352 /nfs/dbraw/zinc/14/43/52/169144352.db2.gz GHSWBFRSXVCKPU-UHFFFAOYSA-N -1 0 170.065 1.204 50 0 ADAARM NC(=O)CC1(CC(=O)[O-])CCCCC1 366885 169147749 /nfs/dbraw/zinc/14/77/49/169147749.db2.gz QJGSJXLCJRXTRY-UHFFFAOYSA-N -1 0 199.250 1.287 50 0 in-vitro ADAARM NC(=O)Nc1cccc(F)c1C(=O)[O-] 35307032 169160314 /nfs/dbraw/zinc/16/03/14/169160314.db2.gz HALSQQVNTIMBSZ-UHFFFAOYSA-N -1 0 198.153 1.015 50 0 in-vitro ADAARM NC(=S)Nc1cccc(C(=O)[O-])c1 337009 169166618 /nfs/dbraw/zinc/16/66/18/169166618.db2.gz JRQJYVACDJEUDZ-UHFFFAOYSA-N -1 0 196.231 1.040 50 0 in-vitro ADAARM NC(=S)c1ccc(C(=O)[O-])cc1 12505765 169166861 /nfs/dbraw/zinc/16/68/61/169166861.db2.gz GVEVKAIAOIRIAL-UHFFFAOYSA-N -1 0 181.216 1.019 50 0 in-vitro ADAARM NNC(=S)Nc1ccccc1[S-] 11692817 169237206 /nfs/dbraw/zinc/23/72/06/169237206.db2.gz PZIYPAYNZRKURH-UHFFFAOYSA-N -1 0 199.304 1.135 50 0 ADAARM NNc1cc(Cl)ccc1C(=O)[O-] 394714 169237369 /nfs/dbraw/zinc/23/73/69/169237369.db2.gz KYWPNZIFBRJDLD-UHFFFAOYSA-N -1 0 186.598 1.324 50 0 in-vitro ADAARM NNc1ccc(Cl)c(C(=O)[O-])c1 3676585 169237614 /nfs/dbraw/zinc/23/76/14/169237614.db2.gz XZZARLOUWYGFQW-UHFFFAOYSA-N -1 0 186.598 1.324 50 0 in-vitro ADAARM NNc1ccc(C(=O)[O-])c(Cl)c1 2243456 169237997 /nfs/dbraw/zinc/23/79/97/169237997.db2.gz OPDFEMWFKZVKSH-UHFFFAOYSA-N -1 0 186.598 1.324 50 0 in-vitro ADAARM NNc1cc(C(=O)[O-])ccc1Cl 2582494 169238028 /nfs/dbraw/zinc/23/80/28/169238028.db2.gz VRJBLCRWLBHWBJ-UHFFFAOYSA-N -1 0 186.598 1.324 50 0 in-vitro ADAARM NN=c1[n-]c(-c2cccs2)ns1 166751 169238338 /nfs/dbraw/zinc/23/83/38/169238338.db2.gz NCVBJRBPVNOUEF-UHFFFAOYSA-N -1 0 198.276 1.552 50 0 ADAARM NN=c1[n-]c(-c2ccccc2)no1 2537785 169239225 /nfs/dbraw/zinc/23/92/25/169239225.db2.gz DZEMASDGXBAGRN-UHFFFAOYSA-N -1 0 176.179 1.022 50 0 ADAARM NN=c1[n-]nc(-c2ccccc2)s1 8616225 169239770 /nfs/dbraw/zinc/23/97/70/169239770.db2.gz COYPLZXSHTZYFQ-UHFFFAOYSA-N -1 0 192.247 1.491 50 0 in-vitro ADAARM N[C@@H](CCCC(=O)[O-])C(F)(F)F 57219048 169243209 /nfs/dbraw/zinc/24/32/09/169243209.db2.gz FIHCREFFHDZYSO-BYPYZUCNSA-N -1 0 185.145 1.131 50 0 ADAARM N[C@H](CCCC(=O)[O-])C(F)(F)F 57219049 169265502 /nfs/dbraw/zinc/26/55/02/169265502.db2.gz FIHCREFFHDZYSO-SCSAIBSYSA-N -1 0 185.145 1.131 50 0 ADAARM Nc1c(F)cc(C(=O)[O-])cc1F 1721817 169282360 /nfs/dbraw/zinc/28/23/60/169282360.db2.gz MJHZRTJMDQYAHN-UHFFFAOYSA-N -1 0 173.118 1.245 50 0 in-vitro ADAARM Nc1c(-c2ccccc2)[n-][nH]c1=O 8628589 169282385 /nfs/dbraw/zinc/28/23/85/169282385.db2.gz ZAZFVYLICBDTED-UHFFFAOYSA-N -1 0 175.191 1.365 50 0 ADAARM Nc1c(F)cc(F)cc1[S-] 39088902 169282499 /nfs/dbraw/zinc/28/24/99/169282499.db2.gz CLVQLLHJWJBRRX-UHFFFAOYSA-N -1 0 161.176 1.836 50 0 ADAARM Nc1c(O)ccc(Cl)c1C(=O)[O-] 90685631 169282559 /nfs/dbraw/zinc/28/25/59/169282559.db2.gz ZEGFVPKZTPJGRV-UHFFFAOYSA-N -1 0 187.582 1.326 50 0 in-vitro ADAARM Nc1c(F)ccc(Cl)c1C(=O)[O-] 20362720 169282581 /nfs/dbraw/zinc/28/25/81/169282581.db2.gz WYADKQWQWFMCNJ-UHFFFAOYSA-N -1 0 189.573 1.760 50 0 ADAARM Nc1c(Cl)cc(F)cc1C(=O)[O-] 20475944 169282615 /nfs/dbraw/zinc/28/26/15/169282615.db2.gz VVVXUPVSKDWTEH-UHFFFAOYSA-N -1 0 189.573 1.760 50 0 in-vitro ADAARM Nc1c(F)cc(F)c(F)c1C(=O)[O-] 39083699 169282755 /nfs/dbraw/zinc/28/27/55/169282755.db2.gz QRLTYMNXVLKLAF-UHFFFAOYSA-N -1 0 191.108 1.384 50 0 ADAARM Nc1c(F)ccc(F)c1C(=O)[O-] 20475943 169282760 /nfs/dbraw/zinc/28/27/60/169282760.db2.gz SQDLZADADYUWLA-UHFFFAOYSA-N -1 0 173.118 1.245 50 0 in-vitro ADAARM Nc1c(Cl)c(F)[n-]c(=O)c1Cl 5116777 169282933 /nfs/dbraw/zinc/28/29/33/169282933.db2.gz JPMASQTVFRLSAV-UHFFFAOYSA-N -1 0 196.996 1.403 50 0 in-vitro ADAARM Nc1c(F)cc(Cl)cc1C(=O)[O-] 20475945 169282934 /nfs/dbraw/zinc/28/29/34/169282934.db2.gz ARIQKGDNEINNLI-UHFFFAOYSA-N -1 0 189.573 1.760 50 0 ADAARM Nc1c(F)c(F)c([O-])c(F)c1F 39335608 169282961 /nfs/dbraw/zinc/28/29/61/169282961.db2.gz FFRMSRDSTZTRKL-UHFFFAOYSA-N -1 0 181.088 1.531 50 0 in-vitro ADAARM Nc1c(F)cc(F)cc1C(=O)[O-] 20475942 169282989 /nfs/dbraw/zinc/28/29/89/169282989.db2.gz NORJRQVQTYNLAO-UHFFFAOYSA-N -1 0 173.118 1.245 50 0 in-vitro ADAARM Nc1c(Cl)cccc1C(=O)[O-] 389731 169283020 /nfs/dbraw/zinc/28/30/20/169283020.db2.gz LWUAMROXVQLJKA-UHFFFAOYSA-N -1 0 171.583 1.620 50 0 in-vitro ADAARM Nc1c(Cl)ccc(F)c1C(=O)[O-] 62996676 169283129 /nfs/dbraw/zinc/28/31/29/169283129.db2.gz CLUFTONIJPBELH-UHFFFAOYSA-N -1 0 189.573 1.760 50 0 in-vitro ADAARM Nc1c(F)c(F)cc(C(=O)[O-])c1F 2555151 169283157 /nfs/dbraw/zinc/28/31/57/169283157.db2.gz NVWVZPFPZJYLNK-UHFFFAOYSA-N -1 0 191.108 1.384 50 0 in-vitro ADAARM Nc1c(F)ccc(C(=O)[O-])c1F 75926024 169283327 /nfs/dbraw/zinc/28/33/27/169283327.db2.gz UHKSPMLBRAFUIH-UHFFFAOYSA-N -1 0 173.118 1.245 50 0 ADAARM Nc1c(F)cccc1C(=O)[O-] 2574870 169283360 /nfs/dbraw/zinc/28/33/60/169283360.db2.gz KUHAYJJXXGBYBW-UHFFFAOYSA-N -1 0 155.128 1.106 50 0 in-vitro ADAARM Nc1cc(C(=O)[O-])c(F)cc1F 32628254 169284707 /nfs/dbraw/zinc/28/47/07/169284707.db2.gz AMOPVOVLPZDNMD-UHFFFAOYSA-N -1 0 173.118 1.245 50 0 ADAARM Nc1cc(C(=O)[O-])ncc1Cl 95763848 169284717 /nfs/dbraw/zinc/28/47/17/169284717.db2.gz RHSFDYVZNVOABQ-UHFFFAOYSA-N -1 0 172.571 1.015 50 0 ADAARM Nc1cc(C(=O)[O-])nc2ccccc12 14982157 169284731 /nfs/dbraw/zinc/28/47/31/169284731.db2.gz GCZKIAHUIXWOGS-UHFFFAOYSA-N -1 0 188.186 1.515 50 0 in-vitro ADAARM Nc1cc(C(=O)[O-])cc(N)c1Cl 4342848 169284796 /nfs/dbraw/zinc/28/47/96/169284796.db2.gz UPZSGWVELOYWER-UHFFFAOYSA-N -1 0 186.598 1.203 50 0 ADAARM Nc1cc(C(=O)[O-])c2ccccc2n1 3883026 169284821 /nfs/dbraw/zinc/28/48/21/169284821.db2.gz CZCNNACKTTUWQA-UHFFFAOYSA-N -1 0 188.186 1.515 50 0 in-vitro ADAARM Nc1cc(C(=O)[O-])c2cccnc2c1 261507852 169284894 /nfs/dbraw/zinc/28/48/94/169284894.db2.gz MVUUCCOJYSYZCA-UHFFFAOYSA-N -1 0 188.186 1.515 50 0 ADAARM Nc1cc(C(=O)[O-])c(F)cc1Cl 38536908 169284907 /nfs/dbraw/zinc/28/49/07/169284907.db2.gz UTSRABQCSOHYHQ-UHFFFAOYSA-N -1 0 189.573 1.760 50 0 ADAARM Nc1cc(C(=O)[O-])c(Cl)cn1 59538681 169284930 /nfs/dbraw/zinc/28/49/30/169284930.db2.gz IQQMNKMMHSZIOZ-UHFFFAOYSA-N -1 0 172.571 1.015 50 0 ADAARM Nc1cc(C(=O)[O-])ccc1F 1715589 169284968 /nfs/dbraw/zinc/28/49/68/169284968.db2.gz WFSPEVFSRUTRCN-UHFFFAOYSA-N -1 0 155.128 1.106 50 0 in-vitro ADAARM Nc1cc(C(=O)[O-])cnc1Cl 88613662 169284993 /nfs/dbraw/zinc/28/49/93/169284993.db2.gz SXZWNLGHSKAIMC-UHFFFAOYSA-N -1 0 172.571 1.015 50 0 in-vitro ADAARM Nc1cc(C(=O)[O-])cc2cccnc12 58041579 169285090 /nfs/dbraw/zinc/28/50/90/169285090.db2.gz PDTKGGPTKPEZDX-UHFFFAOYSA-N -1 0 188.186 1.515 50 0 in-vitro ADAARM Nc1cc(C(=O)[O-])cs1 38804043 169285194 /nfs/dbraw/zinc/28/51/94/169285194.db2.gz GDCXAVLSIKFZMY-UHFFFAOYSA-N -1 0 143.167 1.029 50 0 in-vitro ADAARM Nc1cc(C(=O)[O-])ccc1Cl 3861685 169285314 /nfs/dbraw/zinc/28/53/14/169285314.db2.gz DMGFVJVLVZOSOE-UHFFFAOYSA-N -1 0 171.583 1.620 50 0 in-vitro ADAARM Nc1cc(CC(=O)[O-])ccc1Cl 4202421 169285331 /nfs/dbraw/zinc/28/53/31/169285331.db2.gz SWYNOANFGNLSKI-UHFFFAOYSA-N -1 0 185.610 1.549 50 0 ADAARM Nc1cc(C(=O)[O-])n(C2CCCC2)n1 20313996 169285334 /nfs/dbraw/zinc/28/53/34/169285334.db2.gz AVUVMKFUQOULQL-UHFFFAOYSA-N -1 0 195.222 1.279 50 0 in-vitro ADAARM Nc1cc(Cl)c(F)cc1C(=O)[O-] 2548692 169285479 /nfs/dbraw/zinc/28/54/79/169285479.db2.gz NGCSJYVKMMNJIJ-UHFFFAOYSA-N -1 0 189.573 1.760 50 0 in-vitro ADAARM Nc1cc(C(=O)[O-])c(F)c(F)c1F 39083651 169285489 /nfs/dbraw/zinc/28/54/89/169285489.db2.gz LXBTXBZKLHORRQ-UHFFFAOYSA-N -1 0 191.108 1.384 50 0 ADAARM Nc1cc(Cl)c(C(=O)[O-])cn1 95642401 169285503 /nfs/dbraw/zinc/28/55/03/169285503.db2.gz OXBLGNNZCHCRLC-UHFFFAOYSA-N -1 0 172.571 1.015 50 0 ADAARM Nc1cc(C(=O)[O-])cc(Cl)n1 1671781 169285563 /nfs/dbraw/zinc/28/55/63/169285563.db2.gz XELVYABXHBMJRZ-UHFFFAOYSA-N -1 0 172.571 1.015 50 0 in-vitro ADAARM Nc1cc(C(=O)[O-])c(Cl)cc1F 38843963 169285692 /nfs/dbraw/zinc/28/56/92/169285692.db2.gz GANBUJGJERTPPV-UHFFFAOYSA-N -1 0 189.573 1.760 50 0 ADAARM Nc1cc(F)cc(C(=O)[O-])c1 14985990 169285775 /nfs/dbraw/zinc/28/57/75/169285775.db2.gz RYLBYCHERDTVAY-UHFFFAOYSA-N -1 0 155.128 1.106 50 0 in-vitro ADAARM Nc1cc(Cl)cc(C(=O)[O-])c1F 62350555 169285813 /nfs/dbraw/zinc/28/58/13/169285813.db2.gz FNLVVZVIPNSULO-UHFFFAOYSA-N -1 0 189.573 1.760 50 0 in-vitro ADAARM Nc1cc(F)cc(F)c1C(=O)[O-] 20475936 169285853 /nfs/dbraw/zinc/28/58/53/169285853.db2.gz TWSZCEBPTKBNBR-UHFFFAOYSA-N -1 0 173.118 1.245 50 0 in-vitro ADAARM Nc1cc(Cl)cc(C(=O)[O-])c1 14985992 169285900 /nfs/dbraw/zinc/28/59/00/169285900.db2.gz ATFAXWNNFCBZNY-UHFFFAOYSA-N -1 0 171.583 1.620 50 0 in-vitro ADAARM Nc1cc(Cl)cc(C(=O)[O-])c1O 63772284 169285960 /nfs/dbraw/zinc/28/59/60/169285960.db2.gz QVMLSLMPRXSBEG-UHFFFAOYSA-N -1 0 187.582 1.326 50 0 ADAARM Nc1cc(F)c(C(=O)[O-])cc1F 19615461 169286001 /nfs/dbraw/zinc/28/60/01/169286001.db2.gz YOXMTBAQSNCVJQ-UHFFFAOYSA-N -1 0 173.118 1.245 50 0 in-vitro ADAARM Nc1cc(F)cc(Cl)c1C(=O)[O-] 83823364 169286031 /nfs/dbraw/zinc/28/60/31/169286031.db2.gz IYEJFIJSRZFQFV-UHFFFAOYSA-N -1 0 189.573 1.760 50 0 in-vitro ADAARM Nc1cc(F)c(C(=O)[O-])c(F)c1 71790350 169286040 /nfs/dbraw/zinc/28/60/40/169286040.db2.gz RZYUIHNYUYKPOQ-UHFFFAOYSA-N -1 0 173.118 1.245 50 0 in-vitro ADAARM Nc1cc(F)ccc1C(=O)[O-] 389796 169286096 /nfs/dbraw/zinc/28/60/96/169286096.db2.gz LGPVTNAJFDUWLF-UHFFFAOYSA-N -1 0 155.128 1.106 50 0 in-vitro ADAARM Nc1cc(Cl)cnc1C(=O)[O-] 67173009 169286122 /nfs/dbraw/zinc/28/61/22/169286122.db2.gz ZPJYMVOYOHWVAA-UHFFFAOYSA-N -1 0 172.571 1.015 50 0 in-vitro ADAARM Nc1cc(Cl)ccc1CC(=O)[O-] 71609032 169286289 /nfs/dbraw/zinc/28/62/89/169286289.db2.gz ZQCSZENEUSNHTF-UHFFFAOYSA-N -1 0 185.610 1.549 50 0 ADAARM Nc1cc(F)cc([S-])c1 37668194 169286307 /nfs/dbraw/zinc/28/63/07/169286307.db2.gz FQGILHKULUNBQQ-UHFFFAOYSA-N -1 0 143.186 1.697 50 0 ADAARM Nc1cc(F)c(Cl)cc1C(=O)[O-] 85344400 169286316 /nfs/dbraw/zinc/28/63/16/169286316.db2.gz VTFCXMNTJYSFIR-UHFFFAOYSA-N -1 0 189.573 1.760 50 0 in-vitro ADAARM Nc1cc(F)cc(C(=O)[O-])c1F 62350522 169286353 /nfs/dbraw/zinc/28/63/53/169286353.db2.gz UWTJQUZJBHVULV-UHFFFAOYSA-N -1 0 173.118 1.245 50 0 in-vitro ADAARM Nc1cc(F)c(F)c(C(=O)[O-])c1 2539994 169286385 /nfs/dbraw/zinc/28/63/85/169286385.db2.gz YQXQZKKJAITNKW-UHFFFAOYSA-N -1 0 173.118 1.245 50 0 ADAARM Nc1cc(Cl)ccc1C(=O)[O-] 152811 169286418 /nfs/dbraw/zinc/28/64/18/169286418.db2.gz JYYLQSCZISREGY-UHFFFAOYSA-N -1 0 171.583 1.620 50 0 ADAARM Nc1cc(Cl)ncc1C(=O)[O-] 72188043 169286472 /nfs/dbraw/zinc/28/64/72/169286472.db2.gz OMMNRIZZCGZOIK-UHFFFAOYSA-N -1 0 172.571 1.015 50 0 in-vitro ADAARM Nc1cc(F)c(F)cc1C(=O)[O-] 154761 169286475 /nfs/dbraw/zinc/28/64/75/169286475.db2.gz DGOZIZVTANAGCA-UHFFFAOYSA-N -1 0 173.118 1.245 50 0 in-vitro ADAARM Nc1cc(F)c(F)c(C(=O)[O-])c1F 389749 169286600 /nfs/dbraw/zinc/28/66/00/169286600.db2.gz FXEMCOVVTSYFRJ-UHFFFAOYSA-N -1 0 191.108 1.384 50 0 in-vitro ADAARM Nc1cc([S-])c([NH3+])cc1[S-] 59367626 169287327 /nfs/dbraw/zinc/28/73/27/169287327.db2.gz AHUNLCWALDZRQE-UHFFFAOYSA-N -1 0 172.278 1.428 50 0 in-vitro ADAARM Nc1cc(O)c(C(=O)[O-])cc1Cl 34404838 169287626 /nfs/dbraw/zinc/28/76/26/169287626.db2.gz YDPNBRVAZXOPLH-UHFFFAOYSA-N -1 0 187.582 1.326 50 0 ADAARM Nc1cc2ccc(O)cc2oc1=O 72482120 169288620 /nfs/dbraw/zinc/28/86/20/169288620.db2.gz RQFHTIQNYJDJAH-UHFFFAOYSA-N -1 0 177.159 1.081 50 0 ADAARM Nc1cc2ccccc2nc1C(=O)[O-] 95761531 169289054 /nfs/dbraw/zinc/28/90/54/169289054.db2.gz MARUGPVMNBSKNC-UHFFFAOYSA-N -1 0 188.186 1.515 50 0 in-vitro ADAARM Nc1cc2c(cc1C(=O)[O-])CCCC2 39083727 169289078 /nfs/dbraw/zinc/28/90/78/169289078.db2.gz BVWFLRKXHQUAKM-UHFFFAOYSA-N -1 0 191.230 1.846 50 0 in-vitro ADAARM Nc1ccc(C(=O)CCC(=O)[O-])cc1 1684182 169289613 /nfs/dbraw/zinc/28/96/13/169289613.db2.gz WRBOAZUDXNNWNI-UHFFFAOYSA-N -1 0 193.202 1.316 50 0 in-vitro ADAARM Nc1ccc(/C=C/C(=O)[O-])cc1 1577028 169290089 /nfs/dbraw/zinc/29/00/89/169290089.db2.gz JOLPMPPNHIACPD-ZZXKWVIFSA-N -1 0 163.176 1.367 50 0 in-vitro ADAARM Nc1ccc(-c2n[n-]c(=S)o2)cc1 5687863 169290661 /nfs/dbraw/zinc/29/06/61/169290661.db2.gz FIGMOSDEYMCQLX-UHFFFAOYSA-N -1 0 193.231 1.981 50 0 in-vitro ADAARM Nc1ccc(C(=O)[O-])cc1Cl 4203226 169290991 /nfs/dbraw/zinc/29/09/91/169290991.db2.gz YIYBPEDZAUFQLO-UHFFFAOYSA-N -1 0 171.583 1.620 50 0 in-vitro ADAARM Nc1ccc(CC(=O)[O-])cc1F 2243167 169291073 /nfs/dbraw/zinc/29/10/73/169291073.db2.gz HDUDZUAACDPSAF-UHFFFAOYSA-N -1 0 169.155 1.035 50 0 ADAARM Nc1ccc(C(=O)[O-])c(F)c1F 2598960 169291164 /nfs/dbraw/zinc/29/11/64/169291164.db2.gz NGORASPPURCGPF-UHFFFAOYSA-N -1 0 173.118 1.245 50 0 in-vitro ADAARM Nc1ccc(C2(C(=O)[O-])CC2)c(F)c1 75934283 169291167 /nfs/dbraw/zinc/29/11/67/169291167.db2.gz MFGCALLWCRIDNM-UHFFFAOYSA-N -1 0 195.193 1.524 50 0 ADAARM Nc1ccc(C(=O)[O-])c(O)c1Cl 98095393 169291260 /nfs/dbraw/zinc/29/12/60/169291260.db2.gz WPECHGGOGWVDPR-UHFFFAOYSA-N -1 0 187.582 1.326 50 0 in-vitro ADAARM Nc1ccc(C(=O)[O-])c2ccncc12 253532816 169291317 /nfs/dbraw/zinc/29/13/17/169291317.db2.gz BFNMFLWKYODNIA-UHFFFAOYSA-N -1 0 188.186 1.515 50 0 ADAARM Nc1ccc(C(=O)[O-])c(F)c1 170377 169291368 /nfs/dbraw/zinc/29/13/68/169291368.db2.gz QHERSCUZBKDVOC-UHFFFAOYSA-N -1 0 155.128 1.106 50 0 in-vitro ADAARM Nc1ccc(C(=O)[O-])cc1F 168816 169291374 /nfs/dbraw/zinc/29/13/74/169291374.db2.gz JSKXHTHMCCDEGD-UHFFFAOYSA-N -1 0 155.128 1.106 50 0 in-vitro ADAARM Nc1ccc(C(=O)[O-])c(Cl)c1 156642 169291592 /nfs/dbraw/zinc/29/15/92/169291592.db2.gz MBDUKNCPOPMRJQ-UHFFFAOYSA-N -1 0 171.583 1.620 50 0 in-vitro ADAARM Nc1ccc(CC(=O)[O-])c(F)c1 21999594 169291630 /nfs/dbraw/zinc/29/16/30/169291630.db2.gz OENIGBRUGRNUDR-UHFFFAOYSA-N -1 0 169.155 1.035 50 0 in-vitro ADAARM Nc1ccc(C(=O)[O-])nc1Cl 79048148 169291720 /nfs/dbraw/zinc/29/17/20/169291720.db2.gz RKEZFQHVYFATDB-UHFFFAOYSA-N -1 0 172.571 1.015 50 0 in-vitro ADAARM Nc1ccc(C(=O)[O-])c2c1CCCC2 39083669 169291753 /nfs/dbraw/zinc/29/17/53/169291753.db2.gz XULBTYRZTZYIRG-UHFFFAOYSA-N -1 0 191.230 1.846 50 0 ADAARM Nc1ccc(C2(C(=O)[O-])CC2)cc1 88189959 169291933 /nfs/dbraw/zinc/29/19/33/169291933.db2.gz UFJWQISICOUZEE-UHFFFAOYSA-N -1 0 177.203 1.385 50 0 in-vitro ADAARM Nc1ccc([S-])cc1F 20247140 169293478 /nfs/dbraw/zinc/29/34/78/169293478.db2.gz MAOWDGRYXPTHRM-UHFFFAOYSA-N -1 0 143.186 1.697 50 0 in-vitro ADAARM Nc1ccc([S-])cc1 19850183 169293505 /nfs/dbraw/zinc/29/35/05/169293505.db2.gz WCDSVWRUXWCYFN-UHFFFAOYSA-N -1 0 125.196 1.558 50 0 in-vitro ADAARM Nc1ccc(SCC(=O)[O-])cc1 156145 169293857 /nfs/dbraw/zinc/29/38/57/169293857.db2.gz CTPIHHXCACYCIV-UHFFFAOYSA-N -1 0 183.232 1.446 50 0 ADAARM Nc1ccc([S-])c(F)c1 37181222 169294162 /nfs/dbraw/zinc/29/41/62/169294162.db2.gz QJBZPZHMEVSWPU-UHFFFAOYSA-N -1 0 143.186 1.697 50 0 in-vitro ADAARM Nc1ccc2c(c1)CC[C@@H](C(=O)[O-])O2 39083858 169294305 /nfs/dbraw/zinc/29/43/05/169294305.db2.gz GORAJUPUMWTLQH-VIFPVBQESA-N -1 0 193.202 1.047 50 0 ADAARM Nc1ccc2c(c1)CC[C@@H]2C(=O)[O-] 72233089 169294503 /nfs/dbraw/zinc/29/45/03/169294503.db2.gz WMARYWZKHJKINC-VIFPVBQESA-N -1 0 177.203 1.383 50 0 ADAARM Nc1ccc2c(c1)CC[C@H]2C(=O)[O-] 72233090 169294504 /nfs/dbraw/zinc/29/45/04/169294504.db2.gz WMARYWZKHJKINC-SECBINFHSA-N -1 0 177.203 1.383 50 0 ADAARM Nc1ccc2ccc(C(=O)[O-])nc2c1 39083360 169294519 /nfs/dbraw/zinc/29/45/19/169294519.db2.gz VVRMARFHABQOAT-UHFFFAOYSA-N -1 0 188.186 1.515 50 0 ADAARM Nc1ccc2cc(C(=O)[O-])ccc2n1 26507206 169294802 /nfs/dbraw/zinc/29/48/02/169294802.db2.gz RGFNYRASTCKUCA-UHFFFAOYSA-N -1 0 188.186 1.515 50 0 in-vitro ADAARM Nc1ccc2cc(C(=O)[O-])cnc2c1 91692898 169294860 /nfs/dbraw/zinc/29/48/60/169294860.db2.gz NDKSDABMEKCABD-UHFFFAOYSA-N -1 0 188.186 1.515 50 0 ADAARM Nc1ccc2c(c1)CC[C@H](C(=O)[O-])O2 39083857 169294911 /nfs/dbraw/zinc/29/49/11/169294911.db2.gz GORAJUPUMWTLQH-SECBINFHSA-N -1 0 193.202 1.047 50 0 ADAARM Nc1ccc2ncc(C(=O)[O-])cc2c1 39083402 169295318 /nfs/dbraw/zinc/29/53/18/169295318.db2.gz PGDNKBDGDCLWKF-UHFFFAOYSA-N -1 0 188.186 1.515 50 0 ADAARM Nc1cccc(C(=O)CCC(=O)[O-])c1 39233685 169295472 /nfs/dbraw/zinc/29/54/72/169295472.db2.gz OXYYRRANNTYYIP-UHFFFAOYSA-N -1 0 193.202 1.316 50 0 in-vitro ADAARM Nc1cccc(/C=C/C(=O)[O-])c1 80855 169295489 /nfs/dbraw/zinc/29/54/89/169295489.db2.gz JNXMJSYJCFTLJB-SNAWJCMRSA-N -1 0 163.176 1.367 50 0 in-vitro ADAARM Nc1cccc(-c2nc(=O)o[n-]2)c1 47845178 169295528 /nfs/dbraw/zinc/29/55/28/169295528.db2.gz ULMIGPCOQATGHG-UHFFFAOYSA-N -1 0 177.163 1.024 50 0 in-vitro ADAARM Nc1ccc2nccc(C(=O)[O-])c2c1 38541165 169295687 /nfs/dbraw/zinc/29/56/87/169295687.db2.gz KSHIJZQFESWNKY-UHFFFAOYSA-N -1 0 188.186 1.515 50 0 ADAARM Nc1cccc(C(=O)[O-])c1Cl 396083 169296026 /nfs/dbraw/zinc/29/60/26/169296026.db2.gz IQMIVFNEHPKEAI-UHFFFAOYSA-N -1 0 171.583 1.620 50 0 in-vitro ADAARM Nc1cccc(C(=O)[O-])c1F 19616295 169296043 /nfs/dbraw/zinc/29/60/43/169296043.db2.gz WZCZMWMNVHEBCK-UHFFFAOYSA-N -1 0 155.128 1.106 50 0 in-vitro ADAARM Nc1cccc(CCC(=O)[O-])c1 2530711 169296588 /nfs/dbraw/zinc/29/65/88/169296588.db2.gz SBHFVSXLYOBZKD-UHFFFAOYSA-N -1 0 165.192 1.286 50 0 in-vitro ADAARM Nc1cccc(F)c1C(=O)[O-] 153055 169296714 /nfs/dbraw/zinc/29/67/14/169296714.db2.gz RWSFZKWMVWPDGZ-UHFFFAOYSA-N -1 0 155.128 1.106 50 0 in-vitro ADAARM Nc1cccc([S-])c1 388261 169296814 /nfs/dbraw/zinc/29/68/14/169296814.db2.gz KFFUEVDMVNIOHA-UHFFFAOYSA-N -1 0 125.196 1.558 50 0 in-vitro ADAARM Nc1cccc(Cl)c1C(=O)[O-] 84935 169296913 /nfs/dbraw/zinc/29/69/13/169296913.db2.gz SZCPTRGBOVXVCA-UHFFFAOYSA-N -1 0 171.583 1.620 50 0 in-vitro ADAARM Nc1cccc(CCCC(=O)[O-])c1 2525835 169296991 /nfs/dbraw/zinc/29/69/91/169296991.db2.gz WJWRZQCZBPZJTE-UHFFFAOYSA-N -1 0 179.219 1.676 50 0 in-vitro ADAARM Nc1cccc2c(C(=O)[O-])ccnc12 26439133 169297366 /nfs/dbraw/zinc/29/73/66/169297366.db2.gz MRULXYCHOHAGHT-UHFFFAOYSA-N -1 0 188.186 1.515 50 0 ADAARM Nc1cccc2ccc(C(=O)[O-])nc12 503439 169297402 /nfs/dbraw/zinc/29/74/02/169297402.db2.gz YHYCPHGLRYTKCI-UHFFFAOYSA-N -1 0 188.186 1.515 50 0 in-vitro ADAARM Nc1cccc2cnc(C(=O)[O-])cc12 39083371 169297433 /nfs/dbraw/zinc/29/74/33/169297433.db2.gz BUAXJCKIRCBFJJ-UHFFFAOYSA-N -1 0 188.186 1.515 50 0 ADAARM Nc1cccc2cc(C(=O)[O-])cnc12 84308538 169297448 /nfs/dbraw/zinc/29/74/48/169297448.db2.gz GTIULENMBMXJGX-UHFFFAOYSA-N -1 0 188.186 1.515 50 0 in-vitro ADAARM Nc1cccc2[nH]c(C(=O)[O-])cc12 95829874 169297826 /nfs/dbraw/zinc/29/78/26/169297826.db2.gz DSFRMPSXOZOMCJ-UHFFFAOYSA-N -1 0 176.175 1.448 50 0 ADAARM Nc1cccc2ncc(C(=O)[O-])cc12 84308535 169297880 /nfs/dbraw/zinc/29/78/80/169297880.db2.gz KQHMZYFYTXCZQM-UHFFFAOYSA-N -1 0 188.186 1.515 50 0 ADAARM Nc1cccc2c1ccn2CC(=O)[O-] 49538515 169298072 /nfs/dbraw/zinc/29/80/72/169298072.db2.gz FBUKGBFOOAVIJN-UHFFFAOYSA-N -1 0 190.202 1.308 50 0 in-vitro ADAARM Nc1ccccc1CCCC(=O)[O-] 1570211 169298576 /nfs/dbraw/zinc/29/85/76/169298576.db2.gz FEJUPMPORLHXGG-UHFFFAOYSA-N -1 0 179.219 1.676 50 0 in-vitro ADAARM Nc1ccccc1OCCC(=O)[O-] 1672694 169298779 /nfs/dbraw/zinc/29/87/79/169298779.db2.gz NTKUIDWWNRLAGS-UHFFFAOYSA-N -1 0 181.191 1.122 50 0 ADAARM Nc1ccccc1[S-] 388144 169298907 /nfs/dbraw/zinc/29/89/07/169298907.db2.gz VRVRGVPWCUEOGV-UHFFFAOYSA-N -1 0 125.196 1.558 50 0 in-vitro ADAARM Nc1ccccc1/C=C/C(=O)[O-] 1663929 169298918 /nfs/dbraw/zinc/29/89/18/169298918.db2.gz KMBQKHKEEHEPOE-AATRIKPKSA-N -1 0 163.176 1.367 50 0 ADAARM Nc1ccccc1C(=O)CCC(=O)[O-] 13356580 169298951 /nfs/dbraw/zinc/29/89/51/169298951.db2.gz BIASMBPERGWEBX-UHFFFAOYSA-N -1 0 193.202 1.316 50 0 in-vivo ADAARM Nc1ccccc1SCC(=O)[O-] 8435803 169299036 /nfs/dbraw/zinc/29/90/36/169299036.db2.gz UQDYTUWNBVAHEE-UHFFFAOYSA-N -1 0 183.232 1.446 50 0 ADAARM Nc1ccnc(Cl)c1C(=O)[O-] 95708211 169299280 /nfs/dbraw/zinc/29/92/80/169299280.db2.gz KSWQBRYDZAEYQP-UHFFFAOYSA-N -1 0 172.571 1.015 50 0 ADAARM Nc1ccnc(C(=O)[O-])c1Cl 2598958 169300096 /nfs/dbraw/zinc/30/00/96/169300096.db2.gz NLMORBPDRBXCCD-UHFFFAOYSA-N -1 0 172.571 1.015 50 0 in-vitro ADAARM Nc1ccsc1C(=O)[O-] 1433084 169300271 /nfs/dbraw/zinc/30/02/71/169300271.db2.gz CQSJDKGNONPQOQ-UHFFFAOYSA-N -1 0 143.167 1.029 50 0 in-vitro ADAARM Nc1cnc2c(C(=O)[O-])cccc2c1 215773227 169301371 /nfs/dbraw/zinc/30/13/71/169301371.db2.gz VJDHULZQCXAVBN-UHFFFAOYSA-N -1 0 188.186 1.515 50 0 ADAARM Nc1cnc(Cl)c(C(=O)[O-])c1 20357756 169301616 /nfs/dbraw/zinc/30/16/16/169301616.db2.gz ZZLGRVWAJFJQQK-UHFFFAOYSA-N -1 0 172.571 1.015 50 0 in-vitro ADAARM Nc1cnc2cccc(C(=O)[O-])c2c1 84308530 169301802 /nfs/dbraw/zinc/30/18/02/169301802.db2.gz CCBQYDTTWSYMNT-UHFFFAOYSA-N -1 0 188.186 1.515 50 0 in-vitro ADAARM Nc1cnc2cc(C(=O)[O-])ccc2c1 253496076 169301807 /nfs/dbraw/zinc/30/18/07/169301807.db2.gz BWXDPDOQUMWKTK-UHFFFAOYSA-N -1 0 188.186 1.515 50 0 ADAARM Nc1cnc(Cl)cc1C(=O)[O-] 15684434 169302037 /nfs/dbraw/zinc/30/20/37/169302037.db2.gz WCZUTMZMEAPPIX-UHFFFAOYSA-N -1 0 172.571 1.015 50 0 ADAARM Nc1cnc2ccc(C(=O)[O-])cc2c1 84308533 169302110 /nfs/dbraw/zinc/30/21/10/169302110.db2.gz GTJJSBHCHSLYSJ-UHFFFAOYSA-N -1 0 188.186 1.515 50 0 ADAARM Nc1cncc2ccc(C(=O)[O-])cc12 328578017 169302794 /nfs/dbraw/zinc/30/27/94/169302794.db2.gz IUYXRLRVPIBHQA-UHFFFAOYSA-N -1 0 188.186 1.515 50 0 ADAARM Nc1cncc2c(C(=O)[O-])cccc12 253533481 169302890 /nfs/dbraw/zinc/30/28/90/169302890.db2.gz PQWYVRIUOQVZBN-UHFFFAOYSA-N -1 0 188.186 1.515 50 0 ADAARM Nc1csc(C(=O)[O-])c1 6659675 169303402 /nfs/dbraw/zinc/30/34/02/169303402.db2.gz CQGOUQDVWSOUPD-UHFFFAOYSA-N -1 0 143.167 1.029 50 0 ADAARM Nc1n[n-]c(=S)n1-c1ccccc1 392799 169303433 /nfs/dbraw/zinc/30/34/33/169303433.db2.gz CBILWXOSKBQRGX-UHFFFAOYSA-N -1 0 192.247 1.512 50 0 ADAARM Nc1cscc1C(=O)[O-] 6524195 169303768 /nfs/dbraw/zinc/30/37/68/169303768.db2.gz MJYGDBMTPPBJHJ-UHFFFAOYSA-N -1 0 143.167 1.029 50 0 ADAARM Nc1nc(C2CC2)c(C(=O)[O-])s1 62467006 169304646 /nfs/dbraw/zinc/30/46/46/169304646.db2.gz UPPUXTADODDRDS-UHFFFAOYSA-N -1 0 184.220 1.301 50 0 ADAARM Nc1nc(CCCC(=O)[O-])cs1 75567780 169304739 /nfs/dbraw/zinc/30/47/39/169304739.db2.gz SGSNLIDODGFYDF-UHFFFAOYSA-N -1 0 186.236 1.133 50 0 in-vitro ADAARM Nc1nc(C(=O)[O-])c(Cl)s1 31772030 169304991 /nfs/dbraw/zinc/30/49/91/169304991.db2.gz LFUVWRRBVRRNFV-UHFFFAOYSA-N -1 0 178.600 1.077 50 0 in-vitro ADAARM Nc1nc(Cl)ccc1C(=O)[O-] 32911312 169305284 /nfs/dbraw/zinc/30/52/84/169305284.db2.gz INERBKPRIWEQRQ-UHFFFAOYSA-N -1 0 172.571 1.015 50 0 ADAARM Nc1nc(Cl)c(C(=O)[O-])s1 84236372 169305528 /nfs/dbraw/zinc/30/55/28/169305528.db2.gz BDOPEUXGSHVFOA-UHFFFAOYSA-N -1 0 178.600 1.077 50 0 in-vitro ADAARM Nc1nc2cc(F)c(C(=O)[O-])cc2o1 228902587 169306509 /nfs/dbraw/zinc/30/65/09/169306509.db2.gz RZGARKJZFUYABL-UHFFFAOYSA-N -1 0 196.137 1.247 50 0 ADAARM Nc1nc2cc(F)cc(C(=O)[O-])c2o1 97757435 169306542 /nfs/dbraw/zinc/30/65/42/169306542.db2.gz NTALUTPXWYQGMF-UHFFFAOYSA-N -1 0 196.137 1.247 50 0 ADAARM Nc1nc2c(s1)CCC[C@H]2C(=O)[O-] 31894523 169306608 /nfs/dbraw/zinc/30/66/08/169306608.db2.gz IQWIUYPFUVLKHL-SCSAIBSYSA-N -1 0 198.247 1.230 50 0 in-vitro ADAARM Nc1nc2cc(C(=O)[O-])ccc2s1 14808185 169306664 /nfs/dbraw/zinc/30/66/64/169306664.db2.gz RPSPJTVLMPMYKL-UHFFFAOYSA-N -1 0 194.215 1.577 50 0 in-vitro ADAARM Nc1nc2cc(C(=O)[O-])c(F)cc2o1 97757433 169306715 /nfs/dbraw/zinc/30/67/15/169306715.db2.gz UTUBDHBSSHBQAV-UHFFFAOYSA-N -1 0 196.137 1.247 50 0 ADAARM Nc1nc2cc(C(=O)[O-])ccc2o1 73639537 169306898 /nfs/dbraw/zinc/30/68/98/169306898.db2.gz HDSPGGFTQAEPDL-UHFFFAOYSA-N -1 0 178.147 1.108 50 0 ADAARM Nc1nc2cc([O-])c(Cl)cc2o1 97757437 169307049 /nfs/dbraw/zinc/30/70/49/169307049.db2.gz MYVLRXOYBVBNIW-UHFFFAOYSA-N -1 0 184.582 1.769 50 0 ADAARM Nc1nc2c(C(=O)[O-])cccc2o1 97757404 169307155 /nfs/dbraw/zinc/30/71/55/169307155.db2.gz QAINPTBCPNUNLG-UHFFFAOYSA-N -1 0 178.147 1.108 50 0 ADAARM Nc1nc2c(s1)CCC[C@@H]2C(=O)[O-] 31894522 169307201 /nfs/dbraw/zinc/30/72/01/169307201.db2.gz IQWIUYPFUVLKHL-BYPYZUCNSA-N -1 0 198.247 1.230 50 0 in-vitro ADAARM Nc1nc2ccc(C(=O)[O-])cc2o1 68592427 169307324 /nfs/dbraw/zinc/30/73/24/169307324.db2.gz YDSHCJMXVFSPNJ-UHFFFAOYSA-N -1 0 178.147 1.108 50 0 in-vitro ADAARM Nc1nc2ccc([O-])c(F)c2o1 228902708 169307419 /nfs/dbraw/zinc/30/74/19/169307419.db2.gz RZZVSLTUFZRUAR-UHFFFAOYSA-N -1 0 168.127 1.255 50 0 ADAARM Nc1nc2cc(CC(=O)[O-])ccc2o1 211912132 169307422 /nfs/dbraw/zinc/30/74/22/169307422.db2.gz MDZSGVUJDKKXSE-UHFFFAOYSA-N -1 0 192.174 1.037 50 0 ADAARM Nc1ncc(C(=O)[O-])cc1Cl 19845268 169307694 /nfs/dbraw/zinc/30/76/94/169307694.db2.gz ODKOPTSSZHBINK-UHFFFAOYSA-N -1 0 172.571 1.015 50 0 in-vitro ADAARM Nc1nc2ccccc2cc1C(=O)[O-] 1723442 169307945 /nfs/dbraw/zinc/30/79/45/169307945.db2.gz PUBYDOJONNWFJJ-UHFFFAOYSA-N -1 0 188.186 1.515 50 0 in-vitro ADAARM Nc1ncc(Cl)cc1C(=O)[O-] 11919722 169307991 /nfs/dbraw/zinc/30/79/91/169307991.db2.gz FYVCCMWINPVVOB-UHFFFAOYSA-N -1 0 172.571 1.015 50 0 in-vitro ADAARM Nc1nc2cccc(C(=O)[O-])c2s1 59670073 169308119 /nfs/dbraw/zinc/30/81/19/169308119.db2.gz VTUAYVWUPOHGAU-UHFFFAOYSA-N -1 0 194.215 1.577 50 0 in-vitro ADAARM Nc1nc2cccc(C(=O)[O-])c2o1 97757400 169308180 /nfs/dbraw/zinc/30/81/80/169308180.db2.gz WCFQPYBEURIMPK-UHFFFAOYSA-N -1 0 178.147 1.108 50 0 ADAARM Nc1nccc(Br)c1O 21981839 169308797 /nfs/dbraw/zinc/30/87/97/169308797.db2.gz VHVGFRZWGORWHX-UHFFFAOYSA-N -1 0 189.012 1.132 50 0 in-vitro ADAARM Nc1nccc(Cl)c1C(=O)[O-] 85221844 169308850 /nfs/dbraw/zinc/30/88/50/169308850.db2.gz MLPOLUVNNXZDCD-UHFFFAOYSA-N -1 0 172.571 1.015 50 0 in-vitro ADAARM Nc1nccc(Cl)c1O 21981844 169309198 /nfs/dbraw/zinc/30/91/98/169309198.db2.gz CJHRCOXWTYBLLM-UHFFFAOYSA-N -1 0 144.561 1.023 50 0 in-vitro ADAARM Nc1nnc(-c2ccccc2[S-])o1 5717673 169310856 /nfs/dbraw/zinc/31/08/56/169310856.db2.gz AXXNLUJQRQILLI-UHFFFAOYSA-N -1 0 193.231 1.608 50 0 ADAARM Nc1nn(C2CCCC2)cc1C(=O)[O-] 95836866 169311334 /nfs/dbraw/zinc/31/13/34/169311334.db2.gz LTEWQIJXGRNBCC-UHFFFAOYSA-N -1 0 195.222 1.279 50 0 ADAARM Nc1sc2c(c1C(=O)[O-])CCCC2 4713681 169311530 /nfs/dbraw/zinc/31/15/30/169311530.db2.gz WYOLDVOOOYZSJM-UHFFFAOYSA-N -1 0 197.259 1.907 50 0 in-vitro ADAARM Nc1sc2c(c1C(=O)[O-])CCC2 3163108 169312100 /nfs/dbraw/zinc/31/21/00/169312100.db2.gz GYWYRJBGPKHKCX-UHFFFAOYSA-N -1 0 183.232 1.517 50 0 in-vitro ADAARM O=C(C=C([O-])C(F)F)C(F)F 100150684 169317008 /nfs/dbraw/zinc/31/70/08/169317008.db2.gz FTTDMWQQHZSARH-UHFFFAOYSA-N -1 0 172.077 1.045 50 0 in-vitro ADAARM O=C(C=C([O-])C(F)(F)F)C1CC1 100151078 169317467 /nfs/dbraw/zinc/31/74/67/169317467.db2.gz LTTCLMXHNACGKU-UHFFFAOYSA-N -1 0 180.125 1.487 50 0 ADAARM O=C(C=C([O-])c1ccco1)C(F)F 100231519 169317469 /nfs/dbraw/zinc/31/74/69/169317469.db2.gz RBNCWOLHQIFKHV-UHFFFAOYSA-N -1 0 188.129 1.687 50 0 in-vitro ADAARM O=C([N-]CC(F)(F)F)C(F)(F)F 33505624 169327268 /nfs/dbraw/zinc/32/72/68/169327268.db2.gz OVRXBUODRQZROG-UHFFFAOYSA-N -1 0 195.062 1.227 50 0 ADAARM O=C([O-])/C=C/c1ccsc1 152933 169334017 /nfs/dbraw/zinc/33/40/17/169334017.db2.gz VYRYYUKILKRGDN-OWOJBTEDSA-N -1 0 154.190 1.846 50 0 in-vitro ADAARM O=C([O-])/C=C/C(=O)Nc1ccccc1 12368715 169334078 /nfs/dbraw/zinc/33/40/78/169334078.db2.gz WHZLCOICKHIPRL-VOTSOKGWSA-N -1 0 191.186 1.266 50 0 in-vitro ADAARM O=C([O-])/C=C/c1cccc(CO)c1 49627692 169334098 /nfs/dbraw/zinc/33/40/98/169334098.db2.gz JXEFDGVIAFGYGW-SNAWJCMRSA-N -1 0 178.187 1.277 50 0 in-vitro ADAARM O=C([O-])/C=C/I 31273569 169334116 /nfs/dbraw/zinc/33/41/16/169334116.db2.gz IBFDLVHJHUMSAC-OWOJBTEDSA-N -1 0 197.959 1.020 50 0 in-vitro ADAARM O=C([O-])/C=C/c1ccnc(Cl)c1 82163867 169334118 /nfs/dbraw/zinc/33/41/18/169334118.db2.gz VWOAJEKVHQVOOQ-OWOJBTEDSA-N -1 0 183.594 1.833 50 0 ADAARM O=C([O-])/C=C/C1CCCC1 2504961 169334153 /nfs/dbraw/zinc/33/41/53/169334153.db2.gz MPRHIJJKVGFXRS-AATRIKPKSA-N -1 0 140.182 1.817 50 0 in-vitro ADAARM O=C([O-])/C=C/c1ccc(F)cn1 85221403 169334170 /nfs/dbraw/zinc/33/41/70/169334170.db2.gz QRLWFLOKROFNBX-ONEGZZNKSA-N -1 0 167.139 1.319 50 0 in-vitro ADAARM O=C([O-])/C=C/C(=O)OC1CCCCC1 6658393 169334177 /nfs/dbraw/zinc/33/41/77/169334177.db2.gz ZMQWRASVUXJXGM-VOTSOKGWSA-N -1 0 198.218 1.503 50 0 ADAARM O=C([O-])C(=S)Cc1ccco1 100101475 169334222 /nfs/dbraw/zinc/33/42/22/169334222.db2.gz UTSNNYDOCFFEBQ-XQRVVYSFSA-N -1 0 170.189 1.635 50 0 ADAARM O=C([O-])/C=C/c1cc[nH]c1 33845134 169334274 /nfs/dbraw/zinc/33/42/74/169334274.db2.gz GDACOBAFWPGBOL-OWOJBTEDSA-N -1 0 137.138 1.113 50 0 in-vitro ADAARM O=C([O-])/C=C/c1cc(O)cc(O)c1 2504951 169334348 /nfs/dbraw/zinc/33/43/48/169334348.db2.gz MFFCZSWTQMCKFP-OWOJBTEDSA-N -1 0 180.159 1.196 50 0 in-vitro ADAARM O=C([O-])/C=C/C(=O)N1CCCCCC1 5480347 169334387 /nfs/dbraw/zinc/33/43/87/169334387.db2.gz VLDDDKJJUYIUCP-AATRIKPKSA-N -1 0 197.234 1.030 50 0 ADAARM O=C([O-])/C=C/c1cncc(F)c1 2507211 169334390 /nfs/dbraw/zinc/33/43/90/169334390.db2.gz ZPEUSCORKLJHLE-OWOJBTEDSA-N -1 0 167.139 1.319 50 0 in-vitro ADAARM O=C([O-])/C=C/c1ccc(F)cc1 2041687 169334403 /nfs/dbraw/zinc/33/44/03/169334403.db2.gz ISMMYAZSUSYVQG-ZZXKWVIFSA-N -1 0 166.151 1.924 50 0 ADAARM O=C([O-])/C=C/C=C/c1ccco1 4546062 169334422 /nfs/dbraw/zinc/33/44/22/169334422.db2.gz HVXXQBBWVWERDN-NKZTZDQQSA-N -1 0 164.160 1.934 50 0 ADAARM O=C([O-])/C=C/C(=O)NC1CCCCC1 55224 169334428 /nfs/dbraw/zinc/33/44/28/169334428.db2.gz DEWAGGNAHQGYBD-VOTSOKGWSA-N -1 0 197.234 1.076 50 0 ADAARM O=C([O-])/C=C/c1cc(CO)cs1 19088888 169334452 /nfs/dbraw/zinc/33/44/52/169334452.db2.gz STCGIEGJYVFIQZ-OWOJBTEDSA-N -1 0 184.216 1.338 50 0 in-vitro ADAARM O=C([O-])/C=C/c1ccccc1O 895911 169334453 /nfs/dbraw/zinc/33/44/53/169334453.db2.gz PMOWTIHVNWZYFI-AATRIKPKSA-N -1 0 164.160 1.490 50 0 endogenous,in-man ADAARM O=C([O-])/C=C/C1CC1 2504899 169334461 /nfs/dbraw/zinc/33/44/61/169334461.db2.gz OTZXZTJDUFZCNC-ONEGZZNKSA-N -1 0 112.128 1.037 50 0 in-vitro ADAARM O=C([O-])/C=C/c1cccc(O)c1 155996 169334478 /nfs/dbraw/zinc/33/44/78/169334478.db2.gz KKSDGJDHHZEWEP-SNAWJCMRSA-N -1 0 164.160 1.490 50 0 endogenous,in-man ADAARM O=C([O-])/C=C/c1ccc(O)cc1 39811 169334484 /nfs/dbraw/zinc/33/44/84/169334484.db2.gz NGSWKAQJJWESNS-ZZXKWVIFSA-N -1 0 164.160 1.490 50 0 endogenous,in-man ADAARM O=C([O-])/C=C/c1ccccn1 1691506 169334503 /nfs/dbraw/zinc/33/45/03/169334503.db2.gz LKDFTXDJKHGCAC-SNAWJCMRSA-N -1 0 149.149 1.179 50 0 in-vitro ADAARM O=C([O-])/C=C/C1CCOCC1 52175614 169334509 /nfs/dbraw/zinc/33/45/09/169334509.db2.gz DPGYZWXDYCAFNI-OWOJBTEDSA-N -1 0 156.181 1.054 50 0 in-vitro ADAARM O=C([O-])/C=C/c1ccc[nH]1 34327621 169334536 /nfs/dbraw/zinc/33/45/36/169334536.db2.gz IMYGTWMJKVNQNY-ONEGZZNKSA-N -1 0 137.138 1.113 50 0 in-vitro ADAARM O=C([O-])/C=C/c1cnc2sccn12 31973439 169334538 /nfs/dbraw/zinc/33/45/38/169334538.db2.gz KMUJKBFEVZDXIW-OWOJBTEDSA-N -1 0 194.215 1.494 50 0 ADAARM O=C([O-])/C=C/c1cccnc1 266005 169334544 /nfs/dbraw/zinc/33/45/44/169334544.db2.gz VUVORVXMOLQFMO-ONEGZZNKSA-N -1 0 149.149 1.179 50 0 biogenic,in-vitro ADAARM O=C([O-])/C=C/c1cccnc1Cl 12359558 169334577 /nfs/dbraw/zinc/33/45/77/169334577.db2.gz PJLXTJJEXKSZAF-ONEGZZNKSA-N -1 0 183.594 1.833 50 0 in-vitro ADAARM O=C([O-])/C=C/c1ccc(O)c(F)c1 2504950 169334587 /nfs/dbraw/zinc/33/45/87/169334587.db2.gz YDXYYLWKWACCMX-DUXPYHPUSA-N -1 0 182.150 1.629 50 0 in-vitro ADAARM O=C([O-])/C=C/c1ccco1 266073 169334600 /nfs/dbraw/zinc/33/46/00/169334600.db2.gz ZCJLOOJRNPHKAV-ONEGZZNKSA-N -1 0 138.122 1.377 50 0 in-vitro ADAARM O=C([O-])/C=C/c1ccc2c(c1)OCO2 152476 169334605 /nfs/dbraw/zinc/33/46/05/169334605.db2.gz QFQYZMGOKIROEC-DUXPYHPUSA-N -1 0 192.170 1.513 50 0 biogenic,in-vitro ADAARM O=C([O-])/C=C/c1cccc(F)c1 1699453 169334614 /nfs/dbraw/zinc/33/46/14/169334614.db2.gz RTSIUKMGSDOSTI-SNAWJCMRSA-N -1 0 166.151 1.924 50 0 in-vitro ADAARM O=C([O-])/C=C/[C@@H]1CCC=CO1 44201213 169334685 /nfs/dbraw/zinc/33/46/85/169334685.db2.gz ORHVMQYLGLOLHN-KPJROHGDSA-N -1 0 154.165 1.320 50 0 ADAARM O=C([O-])/C=C/C1=CCCC1 2506549 169334701 /nfs/dbraw/zinc/33/47/01/169334701.db2.gz JDGXYCZZEIQOHN-AATRIKPKSA-N -1 0 138.166 1.738 50 0 in-vitro ADAARM O=C([O-])/C=C/c1ccoc1 157010 169334714 /nfs/dbraw/zinc/33/47/14/169334714.db2.gz JHAPZUDWRRBZHZ-OWOJBTEDSA-N -1 0 138.122 1.377 50 0 in-vitro ADAARM O=C([O-])/C=C/[C@H]1CCC=CO1 44201212 169334718 /nfs/dbraw/zinc/33/47/18/169334718.db2.gz ORHVMQYLGLOLHN-SMMXGFFBSA-N -1 0 154.165 1.320 50 0 ADAARM O=C([O-])C(=S)Cc1cccnc1 535142 169334720 /nfs/dbraw/zinc/33/47/20/169334720.db2.gz ZIKVDCIJTNZSOI-QPJJXVBHSA-N -1 0 181.216 1.437 50 0 ADAARM O=C([O-])/C=C/c1ccc2c(c1)CCO2 154069 169334721 /nfs/dbraw/zinc/33/47/21/169334721.db2.gz KNKNRFWCOVWKHJ-DUXPYHPUSA-N -1 0 190.198 1.719 50 0 in-vitro ADAARM O=C([O-])/C=C/c1ccncc1 161450 169334733 /nfs/dbraw/zinc/33/47/33/169334733.db2.gz SSAYTINUCCRGDR-OWOJBTEDSA-N -1 0 149.149 1.179 50 0 in-vitro ADAARM O=C([O-])/C=C/C1CCC1 44544773 169334758 /nfs/dbraw/zinc/33/47/58/169334758.db2.gz DPAPXZGBOOPZNH-SNAWJCMRSA-N -1 0 126.155 1.427 50 0 ADAARM O=C([O-])/C=C/C(F)(F)F 4716368 169334770 /nfs/dbraw/zinc/33/47/70/169334770.db2.gz QZBAYURFHCTXOJ-OWOJBTEDSA-N -1 0 140.060 1.190 50 0 in-vitro ADAARM O=C([O-])/C=C/CCCCCCCO 1562127 169334778 /nfs/dbraw/zinc/33/47/78/169334778.db2.gz QHBZHVUGQROELI-SOFGYWHQSA-N -1 0 186.251 1.960 50 0 endogenous,in-vitro ADAARM O=C([O-])/C=C/c1cc(O)ccc1O 2545428 169334793 /nfs/dbraw/zinc/33/47/93/169334793.db2.gz JXIPYOZBOMUUCA-DAFODLJHSA-N -1 0 180.159 1.196 50 0 biogenic,in-vitro ADAARM O=C([O-])/C=C/c1ccc(O)cc1O 2043461 169334794 /nfs/dbraw/zinc/33/47/94/169334794.db2.gz HGEFWFBFQKWVMY-DUXPYHPUSA-N -1 0 180.159 1.196 50 0 in-vivo ADAARM O=C([O-])/C=C/c1ccccc1F 153566 169334805 /nfs/dbraw/zinc/33/48/05/169334805.db2.gz IOUDZAFBPDDAMK-AATRIKPKSA-N -1 0 166.151 1.924 50 0 in-vitro ADAARM O=C([O-])/C=C/c1ccncc1F 157504163 169334819 /nfs/dbraw/zinc/33/48/19/169334819.db2.gz CVHRBHXXXSAHAO-OWOJBTEDSA-N -1 0 167.139 1.319 50 0 ADAARM O=C([O-])/C=C/c1cnc2ccccn12 95699114 169334821 /nfs/dbraw/zinc/33/48/21/169334821.db2.gz CSCGYAWFRJFSMF-SNAWJCMRSA-N -1 0 188.186 1.432 50 0 ADAARM O=C([O-])/C=C/c1ccc(O)cc1F 27633025 169334836 /nfs/dbraw/zinc/33/48/36/169334836.db2.gz FYJKSAQOWJFNMW-DUXPYHPUSA-N -1 0 182.150 1.629 50 0 ADAARM O=C([O-])/C=C/COc1ccccc1 41200276 169334851 /nfs/dbraw/zinc/33/48/51/169334851.db2.gz ZOIZRXWCNRPRJL-QPJJXVBHSA-N -1 0 178.187 1.706 50 0 in-vitro ADAARM O=C([O-])/C=C/c1cscn1 36895630 169334857 /nfs/dbraw/zinc/33/48/57/169334857.db2.gz IXZOCDJVRALXCG-OWOJBTEDSA-N -1 0 155.178 1.241 50 0 in-vitro ADAARM O=C([O-])/C=C/c1ccccc1 16051516 169334862 /nfs/dbraw/zinc/33/48/62/169334862.db2.gz WBYWAXJHAXSJNI-VOTSOKGWSA-N -1 0 148.161 1.784 50 0 endogenous,in-man ADAARM O=C([O-])/C=C/c1cncs1 44214419 169334880 /nfs/dbraw/zinc/33/48/80/169334880.db2.gz LTZHGASQJGKDOQ-OWOJBTEDSA-N -1 0 155.178 1.241 50 0 in-vitro ADAARM O=C([O-])/C=C/c1ccc(Cl)nc1 39326023 169334891 /nfs/dbraw/zinc/33/48/91/169334891.db2.gz NOCOZQLIBKEIAJ-DUXPYHPUSA-N -1 0 183.594 1.833 50 0 ADAARM O=C([O-])/C=C/c1cccs1 154897 169334898 /nfs/dbraw/zinc/33/48/98/169334898.db2.gz KKMZQOIASVGJQE-ONEGZZNKSA-N -1 0 154.190 1.846 50 0 in-vitro ADAARM O=C([O-])/C=C\c1ccsc1 12370142 169334980 /nfs/dbraw/zinc/33/49/80/169334980.db2.gz VYRYYUKILKRGDN-UPHRSURJSA-N -1 0 154.190 1.846 50 0 in-vitro ADAARM O=C([O-])/C=C\c1ccc[nH]1 101084936 169335041 /nfs/dbraw/zinc/33/50/41/169335041.db2.gz IMYGTWMJKVNQNY-ARJAWSKDSA-N -1 0 137.138 1.113 50 0 ADAARM O=C([O-])/C=C\[C@H]1CC=CCC1 26687752 169335068 /nfs/dbraw/zinc/33/50/68/169335068.db2.gz MYEBYUNJNLSKPM-UAPHAKCISA-N -1 0 152.193 1.984 50 0 ADAARM O=C([O-])/C=C1/C(=O)Nc2ccccc21 32696048 169335070 /nfs/dbraw/zinc/33/50/70/169335070.db2.gz LYYPOGWFEKPXJQ-FNORWQNLSA-N -1 0 189.170 1.107 50 0 ADAARM O=C([O-])/C=C\C(=O)Nc1ccccc1 4578554 169335084 /nfs/dbraw/zinc/33/50/84/169335084.db2.gz WHZLCOICKHIPRL-SREVYHEPSA-N -1 0 191.186 1.266 50 0 ADAARM O=C([O-])/C=C\c1ccccc1 4532783 169335094 /nfs/dbraw/zinc/33/50/94/169335094.db2.gz WBYWAXJHAXSJNI-SREVYHEPSA-N -1 0 148.161 1.784 50 0 endogenous,in-man ADAARM O=C([O-])/C=C\c1ccc2c(c1)CCO2 33369501 169335105 /nfs/dbraw/zinc/33/51/05/169335105.db2.gz KNKNRFWCOVWKHJ-RQOWECAXSA-N -1 0 190.198 1.719 50 0 ADAARM O=C([O-])/C=C/c1nccs1 22199930 169335110 /nfs/dbraw/zinc/33/51/10/169335110.db2.gz PIWFCOHMNRSNNY-OWOJBTEDSA-N -1 0 155.178 1.241 50 0 in-vitro ADAARM O=C([O-])/C=C1\CCOc2ccccc21 20259925 169335155 /nfs/dbraw/zinc/33/51/55/169335155.db2.gz BKMPILQAFUNUBH-BQYQJAHWSA-N -1 0 190.198 1.937 50 0 ADAARM O=C([O-])/C=C/c1nc2ccccc2o1 4205755 169335179 /nfs/dbraw/zinc/33/51/79/169335179.db2.gz XNJWCEYKQQMNIC-AATRIKPKSA-N -1 0 189.170 1.926 50 0 in-vitro ADAARM O=C([O-])/C=C1/OC(=O)c2ccccc21 28616374 169335197 /nfs/dbraw/zinc/33/51/97/169335197.db2.gz XKMGDVJBAWUUDZ-VMPITWQZSA-N -1 0 190.154 1.283 50 0 ADAARM O=C([O-])/C=C\CCCCCCCO 31333796 169335208 /nfs/dbraw/zinc/33/52/08/169335208.db2.gz QHBZHVUGQROELI-VURMDHGXSA-N -1 0 186.251 1.960 50 0 biogenic,in-vitro ADAARM O=C([O-])/C=C\c1cccc2c1OCO2 25724630 169335290 /nfs/dbraw/zinc/33/52/90/169335290.db2.gz NWSIULATLGKZGF-PLNGDYQASA-N -1 0 192.170 1.513 50 0 ADAARM O=C([O-])/C=C\c1cccnc1 20232672 169335308 /nfs/dbraw/zinc/33/53/08/169335308.db2.gz VUVORVXMOLQFMO-ARJAWSKDSA-N -1 0 149.149 1.179 50 0 ADAARM O=C([O-])/C=C\I 6731754 169335329 /nfs/dbraw/zinc/33/53/29/169335329.db2.gz IBFDLVHJHUMSAC-UPHRSURJSA-N -1 0 197.959 1.020 50 0 ADAARM O=C([O-])/C=C\c1ccco1 13406549 169335336 /nfs/dbraw/zinc/33/53/36/169335336.db2.gz ZCJLOOJRNPHKAV-ARJAWSKDSA-N -1 0 138.122 1.377 50 0 ADAARM O=C([O-])/C=C\c1ccc(O)cc1 4632590 169335337 /nfs/dbraw/zinc/33/53/37/169335337.db2.gz NGSWKAQJJWESNS-UTCJRWHESA-N -1 0 164.160 1.490 50 0 endogenous,in-man ADAARM O=C([O-])/C=C1\OC(=O)c2ccccc21 161316 169335349 /nfs/dbraw/zinc/33/53/49/169335349.db2.gz XKMGDVJBAWUUDZ-YVMONPNESA-N -1 0 190.154 1.283 50 0 biogenic,in-vitro ADAARM O=C([O-])/C=C\[C@@H]1CC=CCC1 26687757 169335381 /nfs/dbraw/zinc/33/53/81/169335381.db2.gz MYEBYUNJNLSKPM-NFXKFNAJSA-N -1 0 152.193 1.984 50 0 ADAARM O=C([O-])/C=C\c1ccnc(Cl)c1 95629995 169335384 /nfs/dbraw/zinc/33/53/84/169335384.db2.gz VWOAJEKVHQVOOQ-UPHRSURJSA-N -1 0 183.594 1.833 50 0 ADAARM O=C([O-])/C=C\c1cccs1 12433062 169335389 /nfs/dbraw/zinc/33/53/89/169335389.db2.gz KKMZQOIASVGJQE-ARJAWSKDSA-N -1 0 154.190 1.846 50 0 ADAARM O=C([O-])/C=C\c1ccccc1O 4632126 169335390 /nfs/dbraw/zinc/33/53/90/169335390.db2.gz PMOWTIHVNWZYFI-WAYWQWQTSA-N -1 0 164.160 1.490 50 0 endogenous,in-man ADAARM O=C([O-])/C=C\c1ccc(F)cc1 12358804 169335393 /nfs/dbraw/zinc/33/53/93/169335393.db2.gz ISMMYAZSUSYVQG-UTCJRWHESA-N -1 0 166.151 1.924 50 0 ADAARM O=C([O-])/C=C/c1nc2ccccc2[nH]1 4243817 169335395 /nfs/dbraw/zinc/33/53/95/169335395.db2.gz FEGNPBYZFFAMCR-AATRIKPKSA-N -1 0 188.186 1.661 50 0 ADAARM O=C([O-])/C=C1\C(=O)Nc2ccccc21 3227012 169335397 /nfs/dbraw/zinc/33/53/97/169335397.db2.gz LYYPOGWFEKPXJQ-ALCCZGGFSA-N -1 0 189.170 1.107 50 0 ADAARM O=C([O-])/C=C\C1CC1 71773714 169335411 /nfs/dbraw/zinc/33/54/11/169335411.db2.gz OTZXZTJDUFZCNC-ARJAWSKDSA-N -1 0 112.128 1.037 50 0 ADAARM O=C([O-])/C=C\c1cccc(O)c1 12410372 169335433 /nfs/dbraw/zinc/33/54/33/169335433.db2.gz KKSDGJDHHZEWEP-PLNGDYQASA-N -1 0 164.160 1.490 50 0 biogenic,in-vitro ADAARM O=C([O-])/C=C\c1ccccc1F 6132862 169335435 /nfs/dbraw/zinc/33/54/35/169335435.db2.gz IOUDZAFBPDDAMK-WAYWQWQTSA-N -1 0 166.151 1.924 50 0 ADAARM O=C([O-])C1=Cc2ccccc2OC1 158998 169335513 /nfs/dbraw/zinc/33/55/13/169335513.db2.gz DEBZQUFVQZPPLC-UHFFFAOYSA-N -1 0 176.171 1.547 50 0 biogenic,in-vitro ADAARM O=C([O-])C1=CCCSC1 38415770 169335559 /nfs/dbraw/zinc/33/55/59/169335559.db2.gz FCNJYUNCJRAREJ-UHFFFAOYSA-N -1 0 144.195 1.134 50 0 in-vitro ADAARM O=C([O-])C12CC(Cl)(C1)C2 38864569 169335594 /nfs/dbraw/zinc/33/55/94/169335594.db2.gz QEYKZNBKTNESNT-UHFFFAOYSA-N -1 0 146.573 1.233 50 0 ADAARM O=C([O-])C1=COc2ccccc2O1 22204215 169335645 /nfs/dbraw/zinc/33/56/45/169335645.db2.gz ROTKCPXNSAQNCI-UHFFFAOYSA-N -1 0 178.143 1.384 50 0 ADAARM O=C([O-])C1=CCCS1 39409468 169335665 /nfs/dbraw/zinc/33/56/65/169335665.db2.gz WPEQQGAEXCVOJF-UHFFFAOYSA-N -1 0 130.168 1.092 50 0 in-vitro ADAARM O=C([O-])C12CC(C(F)(F)F)(C1)C2 39116819 169335668 /nfs/dbraw/zinc/33/56/68/169335668.db2.gz CGISBZCYXGUFNK-UHFFFAOYSA-N -1 0 180.125 1.804 50 0 ADAARM O=C([O-])C1=Cc2cccc(O)c2OC1 20284695 169335782 /nfs/dbraw/zinc/33/57/82/169335782.db2.gz LFWKXPMKTCNNDN-UHFFFAOYSA-N -1 0 192.170 1.253 50 0 ADAARM O=C([O-])C1=CCCCCC1 34448294 169335786 /nfs/dbraw/zinc/33/57/86/169335786.db2.gz FNFJZXAWCAEGNI-UHFFFAOYSA-N -1 0 140.182 1.962 50 0 in-vitro ADAARM O=C([O-])C12C[C@@H]3C[C@@H](CC(O)(C3)C1)C2 40472 169335787 /nfs/dbraw/zinc/33/57/87/169335787.db2.gz CJJMAWPEZKYJAP-JZVMUCMXSA-N -1 0 196.246 1.402 50 0 ADAARM O=C([O-])C12CC(Br)(C1)C2 34216571 169335813 /nfs/dbraw/zinc/33/58/13/169335813.db2.gz VWLOBPGTTZYAPT-UHFFFAOYSA-N -1 0 191.024 1.389 50 0 ADAARM O=C([O-])C12CCC(CO)(CC1)CC2 1724923 169335821 /nfs/dbraw/zinc/33/58/21/169335821.db2.gz CPVMAYNPSFMOGK-UHFFFAOYSA-N -1 0 184.235 1.404 50 0 in-vitro ADAARM O=C([O-])C1=CCCCC1 4102329 169335841 /nfs/dbraw/zinc/33/58/41/169335841.db2.gz NMEZJSDUZQOPFE-UHFFFAOYSA-N -1 0 126.155 1.571 50 0 in-vitro ADAARM O=C([O-])C12CCC(CC1)C2 390875 169335891 /nfs/dbraw/zinc/33/58/91/169335891.db2.gz LKXGYGYFPTZHLC-UHFFFAOYSA-N -1 0 140.182 1.651 50 0 in-vitro ADAARM O=C([O-])C12CCC(O)(CC1)CC2 39246746 169335919 /nfs/dbraw/zinc/33/59/19/169335919.db2.gz LXQJPKMORWPZGM-UHFFFAOYSA-N -1 0 170.208 1.156 50 0 in-vitro ADAARM O=C([O-])C1=Cc2cc(F)ccc2OC1 62710582 169335949 /nfs/dbraw/zinc/33/59/49/169335949.db2.gz RYQBMPMHJYOSON-UHFFFAOYSA-N -1 0 194.161 1.686 50 0 in-vitro ADAARM O=C([O-])C1=C[C@@H]2C=C[C@H]3C=C[C@@H]1[C@@H]32 101138538 169336005 /nfs/dbraw/zinc/33/60/05/169336005.db2.gz IQTLWVGPDBQIMN-GHCJXIJMSA-N -1 0 174.199 1.615 50 0 ADAARM O=C([O-])C1=C[C@@H]2C=C[C@@H]3C=C[C@H]1[C@@H]32 254736275 169336013 /nfs/dbraw/zinc/33/60/13/169336013.db2.gz IQTLWVGPDBQIMN-JIOCBJNQSA-N -1 0 174.199 1.615 50 0 ADAARM O=C([O-])C1=Cc2ccccc2C1 2168371 169336027 /nfs/dbraw/zinc/33/60/27/169336027.db2.gz BINGGEWUXWUXMJ-UHFFFAOYSA-N -1 0 160.172 1.711 50 0 in-vitro ADAARM O=C([O-])C1=CCCC1 1677125 169336079 /nfs/dbraw/zinc/33/60/79/169336079.db2.gz PYRZPBDTPRQYKG-UHFFFAOYSA-N -1 0 112.128 1.181 50 0 in-vitro ADAARM O=C([O-])C12C[C@@H]3CC1C[C@@H](C3)C2 4282753 169336132 /nfs/dbraw/zinc/33/61/32/169336132.db2.gz RXUUYFUQAGICCD-NLZKFAMNSA-N -1 0 166.220 1.897 50 0 ADAARM O=C([O-])C1=C(Cl)CCC1 336288 169336147 /nfs/dbraw/zinc/33/61/47/169336147.db2.gz QEKNDKQAZIYRKU-UHFFFAOYSA-N -1 0 146.573 1.748 50 0 in-vitro ADAARM O=C([O-])C12CC1(c1ccccc1)C2 299805282 169336192 /nfs/dbraw/zinc/33/61/92/169336192.db2.gz HEXNLIYFOJQFKV-UHFFFAOYSA-N -1 0 174.199 1.803 50 0 ADAARM O=C([O-])C1=CCc2ccccc21 153747 169336210 /nfs/dbraw/zinc/33/62/10/169336210.db2.gz NZSCUDBGUBVDLO-UHFFFAOYSA-N -1 0 160.172 1.711 50 0 in-vitro ADAARM O=C([O-])C1CC(Cl)(Cl)C1 104401056 169336314 /nfs/dbraw/zinc/33/63/14/169336314.db2.gz KOSPRUCYJNWOHU-UHFFFAOYSA-N -1 0 169.007 1.655 50 0 ADAARM O=C([O-])C1CCC(n2ccnn2)CC1 82655774 169336335 /nfs/dbraw/zinc/33/63/35/169336335.db2.gz LHVWWCIHUHAMKG-UHFFFAOYSA-N -1 0 195.222 1.094 50 0 ADAARM O=C([O-])C1CC2(CCOCC2)C1 76597880 169336343 /nfs/dbraw/zinc/33/63/43/169336343.db2.gz HWAOSQJGTBRERO-UHFFFAOYSA-N -1 0 170.208 1.278 50 0 ADAARM O=C([O-])C1CCC=CCC1 5159399 169336370 /nfs/dbraw/zinc/33/63/70/169336370.db2.gz MVALBWJIVQGSGK-UHFFFAOYSA-N -1 0 140.182 1.817 50 0 in-vitro ADAARM O=C([O-])C1=NO[C@H](c2ccccc2)C1 22638031 169336396 /nfs/dbraw/zinc/33/63/96/169336396.db2.gz VRODIKIAQUNGJI-VIFPVBQESA-N -1 0 191.186 1.589 50 0 in-vitro ADAARM O=C([O-])C1=N[C@@H](c2ccccn2)N=N1 78210791 169336446 /nfs/dbraw/zinc/33/64/46/169336446.db2.gz XWHHBSAWFFUYKZ-ZCFIWIBFSA-N -1 0 190.162 1.029 50 0 in-vitro ADAARM O=C([O-])C1=NO[C@H]2CCCCCC[C@@H]12 4269509 169336453 /nfs/dbraw/zinc/33/64/53/169336453.db2.gz KMVUZOKHFFJNCT-SFYZADRCSA-N -1 0 197.234 1.796 50 0 ADAARM O=C([O-])C1[C@H]2CCCC[C@@H]12 369760 169336455 /nfs/dbraw/zinc/33/64/55/169336455.db2.gz PNTAWGJKWLLAAW-MEKDEQNOSA-N -1 0 140.182 1.507 50 0 ADAARM O=C([O-])C1[C@H]2C=CC3C=C[C@H]1C32 95697842 169336458 /nfs/dbraw/zinc/33/64/58/169336458.db2.gz VNYOYYUXLNZJCR-ZFDXQJORSA-N -1 0 162.188 1.305 50 0 ADAARM O=C([O-])C1CCCC1 388464 169336459 /nfs/dbraw/zinc/33/64/59/169336459.db2.gz JBDSSBMEKXHSJF-UHFFFAOYSA-N -1 0 114.144 1.261 50 0 in-vitro ADAARM O=C([O-])C1C=CCC=C1 5188054 169336467 /nfs/dbraw/zinc/33/64/67/169336467.db2.gz SITZRXZBFQSDJO-UHFFFAOYSA-N -1 0 124.139 1.203 50 0 ADAARM O=C([O-])C1CCC(OC(F)F)CC1 143322288 169336496 /nfs/dbraw/zinc/33/64/96/169336496.db2.gz JFRRPAFKKKNPOA-UHFFFAOYSA-N -1 0 194.177 1.869 50 0 ADAARM O=C([O-])C1C[C@@H]2CCC[C@H](C1)C2=O 346157 169336534 /nfs/dbraw/zinc/33/65/34/169336534.db2.gz CVPZZAZDFKAPMM-DHBOJHSNSA-N -1 0 182.219 1.466 50 0 in-vitro ADAARM O=C([O-])C1Cc2ccccc2C1 337835 169336545 /nfs/dbraw/zinc/33/65/45/169336545.db2.gz XUDCMQBOWOLYCF-UHFFFAOYSA-N -1 0 162.188 1.486 50 0 in-vitro ADAARM O=C([O-])C1CCC2(CC1)COC2 76597882 169336552 /nfs/dbraw/zinc/33/65/52/169336552.db2.gz UJJFKUMKVAZBPG-UHFFFAOYSA-N -1 0 170.208 1.278 50 0 ADAARM O=C([O-])C1CCC(F)(F)CC1 2510718 169336565 /nfs/dbraw/zinc/33/65/65/169336565.db2.gz HYIUDFLDFSIXTR-UHFFFAOYSA-N -1 0 164.151 1.897 50 0 in-vitro ADAARM O=C([O-])C1=NO[C@@H](c2ccccc2)C1 22638025 169336599 /nfs/dbraw/zinc/33/65/99/169336599.db2.gz VRODIKIAQUNGJI-SECBINFHSA-N -1 0 191.186 1.589 50 0 in-vitro ADAARM O=C([O-])C1=NO[C@H]2CCCCCC[C@H]12 4269513 169336617 /nfs/dbraw/zinc/33/66/17/169336617.db2.gz KMVUZOKHFFJNCT-YUMQZZPRSA-N -1 0 197.234 1.796 50 0 ADAARM O=C([O-])C1=N[C@H](c2ccccn2)N=N1 78210792 169336651 /nfs/dbraw/zinc/33/66/51/169336651.db2.gz XWHHBSAWFFUYKZ-LURJTMIESA-N -1 0 190.162 1.029 50 0 in-vitro ADAARM O=C([O-])C1=NO[C@@H]2CCCCCC[C@H]12 4269511 169336673 /nfs/dbraw/zinc/33/66/73/169336673.db2.gz KMVUZOKHFFJNCT-JGVFFNPUSA-N -1 0 197.234 1.796 50 0 ADAARM O=C([O-])C1C2CCC1CC2 23933611 169336691 /nfs/dbraw/zinc/33/66/91/169336691.db2.gz JTOORKXBTBVURJ-UHFFFAOYSA-N -1 0 140.182 1.507 50 0 ADAARM O=C([O-])c1cc(-c2cccs2)[nH]n1 6667088 169336699 /nfs/dbraw/zinc/33/66/99/169336699.db2.gz MHFAEIHUZNEIFF-UHFFFAOYSA-N -1 0 194.215 1.382 50 0 ADAARM O=C([O-])C1C[C@@H]2CC[C@H](C1)O2 1709051 169336712 /nfs/dbraw/zinc/33/67/12/169336712.db2.gz PQTLQJVGJFXEET-DGUCWDHESA-N -1 0 156.181 1.029 50 0 in-vitro ADAARM O=C([O-])c1cc(-c2ccccc2)[nH]n1 6667056 169336750 /nfs/dbraw/zinc/33/67/50/169336750.db2.gz LJKOJGJFZDZNJG-UHFFFAOYSA-N -1 0 188.186 1.320 50 0 ADAARM O=C([O-])C1CC(OC(F)F)C1 238856185 169336769 /nfs/dbraw/zinc/33/67/69/169336769.db2.gz VFSSYJZLKXRHEJ-UHFFFAOYSA-N -1 0 166.123 1.089 50 0 in-vitro ADAARM O=C([O-])C1C[C@@H]2CCCC[C@H](C1)C2=O 76636818 169336773 /nfs/dbraw/zinc/33/67/73/169336773.db2.gz RPJIOCUMCVSAPA-JVHMLUBASA-N -1 0 196.246 1.857 50 0 ADAARM O=C([O-])C1CCC(F)CC1 5839823 169336775 /nfs/dbraw/zinc/33/67/75/169336775.db2.gz IUMDEBKXOXPBEX-UHFFFAOYSA-N -1 0 146.161 1.599 50 0 in-vitro ADAARM O=C([O-])C1CC(C(F)(F)F)C1 85344443 169336777 /nfs/dbraw/zinc/33/67/77/169336777.db2.gz ZSULKAPJHICPKB-UHFFFAOYSA-N -1 0 168.114 1.660 50 0 in-vitro ADAARM O=C([O-])C1CCSCC1 12370680 169336787 /nfs/dbraw/zinc/33/67/87/169336787.db2.gz SCKSQOIXSGPVJS-UHFFFAOYSA-N -1 0 146.211 1.214 50 0 in-vitro ADAARM O=C([O-])C1=NOC2(CCCCC2)C1 66054943 169336798 /nfs/dbraw/zinc/33/67/98/169336798.db2.gz FTWCGHJFEWJCMK-UHFFFAOYSA-N -1 0 183.207 1.550 50 0 in-vitro ADAARM O=C([O-])C1CC(Oc2ccccc2)C1 66347901 169336800 /nfs/dbraw/zinc/33/68/00/169336800.db2.gz UHQWCVMRTDYEKK-UHFFFAOYSA-N -1 0 192.214 1.929 50 0 in-vitro ADAARM O=C([O-])C1SCCCS1 5217753 169336802 /nfs/dbraw/zinc/33/68/02/169336802.db2.gz BZBYEAWKJNCPLB-UHFFFAOYSA-N -1 0 164.251 1.267 50 0 in-vitro ADAARM O=C([O-])C1CC(F)(F)C1 19407992 169336813 /nfs/dbraw/zinc/33/68/13/169336813.db2.gz PLRCVBKYFLWAAT-UHFFFAOYSA-N -1 0 136.097 1.116 50 0 in-vitro ADAARM O=C([O-])C1=NO[C@H]2CCCC[C@H]12 4266091 169336818 /nfs/dbraw/zinc/33/68/18/169336818.db2.gz GGVIZLXGQKBSKY-WDSKDSINSA-N -1 0 169.180 1.016 50 0 ADAARM O=C([O-])C1[C@@H]2C=CC3C=C[C@@H]1C32 89548357 169336856 /nfs/dbraw/zinc/33/68/56/169336856.db2.gz VNYOYYUXLNZJCR-UYWGCOEHSA-N -1 0 162.188 1.305 50 0 ADAARM O=C([O-])C1CCN(CC(F)F)CC1 20348878 169336887 /nfs/dbraw/zinc/33/68/87/169336887.db2.gz YQRQKIMSLCJYDE-UHFFFAOYSA-N -1 0 193.193 1.048 50 0 in-vitro ADAARM O=C([O-])C1CC(O)(c2ccccc2)C1 88077391 169336890 /nfs/dbraw/zinc/33/68/90/169336890.db2.gz PAVXBGIOIYHQMN-UHFFFAOYSA-N -1 0 192.214 1.369 50 0 in-vitro ADAARM O=C([O-])C1CC(O)(C2CCCCC2)C1 125049930 169336916 /nfs/dbraw/zinc/33/69/16/169336916.db2.gz ROBDZMBVLFHUIN-UHFFFAOYSA-N -1 0 198.262 1.792 50 0 ADAARM O=C([O-])C1CC2(C1)CC(F)(F)C2 95742762 169336939 /nfs/dbraw/zinc/33/69/39/169336939.db2.gz XRVCRDQMFKNZJR-UHFFFAOYSA-N -1 0 176.162 1.897 50 0 in-vitro ADAARM O=C([O-])C1SCSCS1 1802839 169336947 /nfs/dbraw/zinc/33/69/47/169336947.db2.gz NKPXGICIHGXXFQ-UHFFFAOYSA-N -1 0 182.291 1.525 50 0 ADAARM O=C([O-])C1=NO[C@H]2CCCC[C@@H]12 4266080 169336952 /nfs/dbraw/zinc/33/69/52/169336952.db2.gz GGVIZLXGQKBSKY-RITPCOANSA-N -1 0 169.180 1.016 50 0 ADAARM O=C([O-])C1=NO[C@@H]2CCCCCC[C@@H]12 4269508 169336963 /nfs/dbraw/zinc/33/69/63/169336963.db2.gz KMVUZOKHFFJNCT-HTQZYQBOSA-N -1 0 197.234 1.796 50 0 ADAARM O=C([O-])C1=NO[C@@H]2CCCC[C@H]12 4266085 169336985 /nfs/dbraw/zinc/33/69/85/169336985.db2.gz GGVIZLXGQKBSKY-NTSWFWBYSA-N -1 0 169.180 1.016 50 0 ADAARM O=C([O-])C1CC2(CCC2)C1 59880340 169336997 /nfs/dbraw/zinc/33/69/97/169336997.db2.gz FUQHLUSGMOSPRQ-UHFFFAOYSA-N -1 0 140.182 1.651 50 0 in-vitro ADAARM O=C([O-])C1CC=CC1 396187 169336998 /nfs/dbraw/zinc/33/69/98/169336998.db2.gz XVSYDLITVYBCBD-UHFFFAOYSA-N -1 0 112.128 1.037 50 0 in-vitro ADAARM O=C([O-])C1CCC2(CC1)OCCO2 36404563 169337013 /nfs/dbraw/zinc/33/70/13/169337013.db2.gz YMEMAALYLSKCLM-UHFFFAOYSA-N -1 0 186.207 1.004 50 0 in-vitro ADAARM O=C([O-])C1=NO[C@@H]2CCCC[C@@H]12 4266078 169337021 /nfs/dbraw/zinc/33/70/21/169337021.db2.gz GGVIZLXGQKBSKY-PHDIDXHHSA-N -1 0 169.180 1.016 50 0 ADAARM O=C([O-])CCCCCCO 2384180 169337039 /nfs/dbraw/zinc/33/70/39/169337039.db2.gz PNAJBOZYCFSQDJ-UHFFFAOYSA-N -1 0 146.186 1.014 50 0 in-vitro ADAARM O=C([O-])CCCCc1cccnc1 34583064 169337051 /nfs/dbraw/zinc/33/70/51/169337051.db2.gz LURDQLDPBFMVFX-UHFFFAOYSA-N -1 0 179.219 1.879 50 0 ADAARM O=C([O-])CCCC(F)(F)F 2581444 169337069 /nfs/dbraw/zinc/33/70/69/169337069.db2.gz RUEXKRNFAABHHU-UHFFFAOYSA-N -1 0 156.103 1.804 50 0 ADAARM O=C([O-])CCCc1ccccc1O 6863746 169337097 /nfs/dbraw/zinc/33/70/97/169337097.db2.gz CTIJRJWOAGTXJC-UHFFFAOYSA-N -1 0 180.203 1.800 50 0 ADAARM O=C([O-])CCCc1ccc(O)c(F)c1 1846491 169337105 /nfs/dbraw/zinc/33/71/05/169337105.db2.gz UKBRLKIGCWRGBH-UHFFFAOYSA-N -1 0 198.193 1.939 50 0 in-vitro ADAARM O=C([O-])CCCc1cc(O)ccc1O 52513989 169337169 /nfs/dbraw/zinc/33/71/69/169337169.db2.gz OJMDOCWYHKEGQO-UHFFFAOYSA-N -1 0 196.202 1.505 50 0 ADAARM O=C([O-])CCCC(=O)c1ccncc1 2378818 169337173 /nfs/dbraw/zinc/33/71/73/169337173.db2.gz GQZMNZRMIJRDBR-UHFFFAOYSA-N -1 0 193.202 1.519 50 0 ADAARM O=C([O-])CCCCCCCO 1845728 169337180 /nfs/dbraw/zinc/33/71/80/169337180.db2.gz KDMSVYIHKLZKET-UHFFFAOYSA-N -1 0 160.213 1.404 50 0 biogenic,in-vitro ADAARM O=C([O-])CCCC(=O)N1CCCCC1 5897597 169337187 /nfs/dbraw/zinc/33/71/87/169337187.db2.gz PVZBZESZLKWJLS-UHFFFAOYSA-N -1 0 199.250 1.254 50 0 ADAARM O=C([O-])CCCc1ccncc1 2582834 169337206 /nfs/dbraw/zinc/33/72/06/169337206.db2.gz LTEOZJKVMBWJRT-UHFFFAOYSA-N -1 0 165.192 1.489 50 0 in-vitro ADAARM O=C([O-])CCC1CCC1 20445540 169337208 /nfs/dbraw/zinc/33/72/08/169337208.db2.gz VNCXJXZUMVHKNG-UHFFFAOYSA-N -1 0 128.171 1.651 50 0 in-vitro ADAARM O=C([O-])CCCC(=O)C1CCC1 2378775 169337236 /nfs/dbraw/zinc/33/72/36/169337236.db2.gz BRBJICIEJBXXJQ-UHFFFAOYSA-N -1 0 170.208 1.611 50 0 ADAARM O=C([O-])CCCNc1ccccc1 19432954 169337237 /nfs/dbraw/zinc/33/72/37/169337237.db2.gz WHXFWSFZCBNZLK-UHFFFAOYSA-N -1 0 179.219 1.963 50 0 in-vitro ADAARM O=C([O-])CCCCCCF 2040795 169337246 /nfs/dbraw/zinc/33/72/46/169337246.db2.gz HCWNGLSFAHYVNL-UHFFFAOYSA-N -1 0 148.177 1.991 50 0 ADAARM O=C([O-])CCCc1cc[nH]c1 2036263 169337266 /nfs/dbraw/zinc/33/72/66/169337266.db2.gz ZILGRACWFSKIFU-UHFFFAOYSA-N -1 0 153.181 1.422 50 0 ADAARM O=C([O-])CCC1CCC(O)CC1 395678 169337305 /nfs/dbraw/zinc/33/73/05/169337305.db2.gz OGDXZMKZOMXYPV-UHFFFAOYSA-N -1 0 172.224 1.402 50 0 ADAARM O=C([O-])CCCCn1ccnc1 20474349 169337316 /nfs/dbraw/zinc/33/73/16/169337316.db2.gz YTRRZWTXQVETAL-UHFFFAOYSA-N -1 0 168.196 1.138 50 0 in-vitro ADAARM O=C([O-])CCCCF 5113166 169337359 /nfs/dbraw/zinc/33/73/59/169337359.db2.gz YMQFZAGVJOGELX-UHFFFAOYSA-N -1 0 120.123 1.211 50 0 ADAARM O=C([O-])CCCC(=O)c1cccnc1 2378814 169337360 /nfs/dbraw/zinc/33/73/60/169337360.db2.gz CBCASGYWHGHBHC-UHFFFAOYSA-N -1 0 193.202 1.519 50 0 ADAARM O=C([O-])CCCc1cccnc1 3869291 169337418 /nfs/dbraw/zinc/33/74/18/169337418.db2.gz MFYZACBRKCFXDV-UHFFFAOYSA-N -1 0 165.192 1.489 50 0 endogenous,in-man ADAARM O=C([O-])CCCC1CC1 70024306 169337428 /nfs/dbraw/zinc/33/74/28/169337428.db2.gz QTFPLPYKIHFSLC-UHFFFAOYSA-N -1 0 128.171 1.651 50 0 in-vitro ADAARM O=C([O-])CCC1CC1 2391915 169337461 /nfs/dbraw/zinc/33/74/61/169337461.db2.gz PPZZCMKWRAVJDS-UHFFFAOYSA-N -1 0 114.144 1.261 50 0 ADAARM O=C([O-])CCCCc1c[nH]cn1 96900386 169337485 /nfs/dbraw/zinc/33/74/85/169337485.db2.gz AARXMLGCTGYZTD-UHFFFAOYSA-N -1 0 168.196 1.207 50 0 ADAARM O=C([O-])CCCOc1cccnc1 50211380 169337489 /nfs/dbraw/zinc/33/74/89/169337489.db2.gz INOVLUVEWFOEHX-UHFFFAOYSA-N -1 0 181.191 1.325 50 0 in-vitro ADAARM O=C([O-])CCCCCF 2040715 169337500 /nfs/dbraw/zinc/33/75/00/169337500.db2.gz QDVPGZOKFHEOIW-UHFFFAOYSA-N -1 0 134.150 1.601 50 0 ADAARM O=C([O-])CCCc1ccccn1 12360601 169337507 /nfs/dbraw/zinc/33/75/07/169337507.db2.gz HUWVYTTVLDALOP-UHFFFAOYSA-N -1 0 165.192 1.489 50 0 in-vitro ADAARM O=C([O-])CCCC(=O)c1ccccn1 2378813 169337555 /nfs/dbraw/zinc/33/75/55/169337555.db2.gz PCOQLTGFABOREH-UHFFFAOYSA-N -1 0 193.202 1.519 50 0 ADAARM O=C([O-])CCCC(=O)NC1CCCC1 5382479 169337583 /nfs/dbraw/zinc/33/75/83/169337583.db2.gz UHSMWXWUOVSHNE-UHFFFAOYSA-N -1 0 199.250 1.300 50 0 ADAARM O=C([O-])CCCC1CCOCC1 70054540 169337594 /nfs/dbraw/zinc/33/75/94/169337594.db2.gz BFVBUNZUVYRMSB-UHFFFAOYSA-N -1 0 172.224 1.668 50 0 ADAARM O=C([O-])CCCOc1ccccc1 1676014 169337595 /nfs/dbraw/zinc/33/75/95/169337595.db2.gz YKYVPFIBWVQZCE-UHFFFAOYSA-N -1 0 180.203 1.930 50 0 in-vitro ADAARM O=C([O-])CCCCCCCCO 2569273 169337612 /nfs/dbraw/zinc/33/76/12/169337612.db2.gz AFZMICRBFKZNIH-UHFFFAOYSA-N -1 0 174.240 1.794 50 0 biogenic,in-vitro ADAARM O=C([O-])CCCC(=O)C(F)(F)F 2378810 169337625 /nfs/dbraw/zinc/33/76/25/169337625.db2.gz LJXIOTVBBDEEJR-UHFFFAOYSA-N -1 0 184.113 1.373 50 0 ADAARM O=C([O-])CCC[C@@H](O)c1ccccc1 8637857 169337655 /nfs/dbraw/zinc/33/76/55/169337655.db2.gz NUYDHIAZJRTXQB-SNVBAGLBSA-N -1 0 194.230 1.975 50 0 ADAARM O=C([O-])CCCC(=O)C1CC1 2378779 169337679 /nfs/dbraw/zinc/33/76/79/169337679.db2.gz GHDNXBQUOFVFDF-UHFFFAOYSA-N -1 0 156.181 1.220 50 0 in-vitro ADAARM O=C([O-])CCC1CCOCC1 35322909 169337704 /nfs/dbraw/zinc/33/77/04/169337704.db2.gz INABGJQICWLYSG-UHFFFAOYSA-N -1 0 158.197 1.278 50 0 in-vitro ADAARM O=C([O-])CCCc1ccc(O)cc1 337856 169337732 /nfs/dbraw/zinc/33/77/32/169337732.db2.gz WTDBNDAYNLGKGW-UHFFFAOYSA-N -1 0 180.203 1.800 50 0 in-vitro ADAARM O=C([O-])CCCCn1cccc1 69731768 169337739 /nfs/dbraw/zinc/33/77/39/169337739.db2.gz AVEVRCSCWPFBMP-UHFFFAOYSA-N -1 0 167.208 1.743 50 0 ADAARM O=C([O-])CCCCC(=O)C1CC1 2378780 169337893 /nfs/dbraw/zinc/33/78/93/169337893.db2.gz CYYSWLBWCYNGQX-UHFFFAOYSA-N -1 0 170.208 1.611 50 0 ADAARM O=C([O-])CCC[C@H](O)c1ccccc1 1711944 169337896 /nfs/dbraw/zinc/33/78/96/169337896.db2.gz NUYDHIAZJRTXQB-JTQLQIEISA-N -1 0 194.230 1.975 50 0 ADAARM O=C([O-])CCCc1cncs1 74310490 169337917 /nfs/dbraw/zinc/33/79/17/169337917.db2.gz XIBONOAQXUGJPI-UHFFFAOYSA-N -1 0 171.221 1.550 50 0 in-vitro ADAARM O=C([O-])CCC1CCC(=O)CC1 88189986 169337919 /nfs/dbraw/zinc/33/79/19/169337919.db2.gz QKUBCBWCNZAGJK-UHFFFAOYSA-N -1 0 170.208 1.611 50 0 in-vitro ADAARM O=C([O-])CC[C@@H](O)c1ccc(F)cc1 6678230 169337936 /nfs/dbraw/zinc/33/79/36/169337936.db2.gz UOBOSSRBVANWMD-SECBINFHSA-N -1 0 198.193 1.724 50 0 in-vitro ADAARM O=C([O-])CCCn1cc(Cl)cn1 12357813 169337952 /nfs/dbraw/zinc/33/79/52/169337952.db2.gz IXCJOGWPVAVMMT-UHFFFAOYSA-N -1 0 188.614 1.401 50 0 in-vitro ADAARM O=C([O-])CCN1CCc2ccccc21 154280 169337953 /nfs/dbraw/zinc/33/79/53/169337953.db2.gz QDQAXSGZAIUCQW-UHFFFAOYSA-N -1 0 191.230 1.524 50 0 in-vitro ADAARM O=C([O-])CCOCc1ccccc1 19802854 169337965 /nfs/dbraw/zinc/33/79/65/169337965.db2.gz OZGUGVRKYBSDBN-UHFFFAOYSA-N -1 0 180.203 1.678 50 0 in-vitro ADAARM O=C([O-])CCNc1ccccc1 397395 169337967 /nfs/dbraw/zinc/33/79/67/169337967.db2.gz AQKKRXMVSOXABZ-UHFFFAOYSA-N -1 0 165.192 1.573 50 0 in-vitro ADAARM O=C([O-])CCOCC(F)(F)F 19483108 169338016 /nfs/dbraw/zinc/33/80/16/169338016.db2.gz BLTBOTISMYWTBX-UHFFFAOYSA-N -1 0 172.102 1.040 50 0 in-vitro ADAARM O=C([O-])CCSc1ccccn1 113940 169338034 /nfs/dbraw/zinc/33/80/34/169338034.db2.gz WXKRKQBCEWPFLB-UHFFFAOYSA-N -1 0 183.232 1.648 50 0 in-vitro ADAARM O=C([O-])CCCc1nc(C2CC2)no1 20593843 169338157 /nfs/dbraw/zinc/33/81/57/169338157.db2.gz JMQSOGUMAKKGMT-UHFFFAOYSA-N -1 0 196.206 1.354 50 0 in-vitro ADAARM O=C([O-])CCSC(F)(F)F 32627247 169338192 /nfs/dbraw/zinc/33/81/92/169338192.db2.gz OOVGGQBKEHHKGB-UHFFFAOYSA-N -1 0 174.143 1.714 50 0 in-vitro ADAARM O=C([O-])CCSCc1ccccn1 19479739 169338196 /nfs/dbraw/zinc/33/81/96/169338196.db2.gz KYLBQAZNQIHSNN-UHFFFAOYSA-N -1 0 197.259 1.790 50 0 in-vitro ADAARM O=C([O-])CCCc1nccs1 80129701 169338365 /nfs/dbraw/zinc/33/83/65/169338365.db2.gz UFOUPELJBFAORC-UHFFFAOYSA-N -1 0 171.221 1.550 50 0 in-vitro ADAARM O=C([O-])CCOc1ccccc1F 1479756 169338392 /nfs/dbraw/zinc/33/83/92/169338392.db2.gz HTFQCXHHEIUZPM-UHFFFAOYSA-N -1 0 184.166 1.679 50 0 ADAARM O=C([O-])CCNC(=O)C1CCCCC1 11891627 169338476 /nfs/dbraw/zinc/33/84/76/169338476.db2.gz KSXXREBWTTXPSW-UHFFFAOYSA-N -1 0 199.250 1.158 50 0 in-vitro ADAARM O=C([O-])CCSc1ncccn1 8362790 169338485 /nfs/dbraw/zinc/33/84/85/169338485.db2.gz IXIVLKHHLBUYME-UHFFFAOYSA-N -1 0 184.220 1.043 50 0 in-vitro ADAARM O=C([O-])CC[C@@H](O)c1ccccc1 6645757 169338534 /nfs/dbraw/zinc/33/85/34/169338534.db2.gz OGQGIKZPOBBMNO-SECBINFHSA-N -1 0 180.203 1.585 50 0 in-vivo ADAARM O=C([O-])CCNc1nccs1 21952643 169338575 /nfs/dbraw/zinc/33/85/75/169338575.db2.gz ZIMLUKOGXLTYJJ-UHFFFAOYSA-N -1 0 172.209 1.030 50 0 in-vitro ADAARM O=C([O-])CCCn1cccc1 22177254 169338591 /nfs/dbraw/zinc/33/85/91/169338591.db2.gz HFOJQSTXILTKIT-UHFFFAOYSA-N -1 0 153.181 1.353 50 0 in-vitro ADAARM O=C([O-])CCS[C@H]1CCCC1=O 40447995 169338700 /nfs/dbraw/zinc/33/87/00/169338700.db2.gz AZMNQJRTIIZNEP-ZETCQYMHSA-N -1 0 188.248 1.316 50 0 ADAARM O=C([O-])CCOc1ccccc1 80797 169338749 /nfs/dbraw/zinc/33/87/49/169338749.db2.gz BUSOTUQRURCMCM-UHFFFAOYSA-N -1 0 166.176 1.540 50 0 world ADAARM O=C([O-])CCOc1ccc(F)cc1 107256 169338756 /nfs/dbraw/zinc/33/87/56/169338756.db2.gz QCEDXODAYRWQRH-UHFFFAOYSA-N -1 0 184.166 1.679 50 0 ADAARM O=C([O-])CCOc1cccc(F)c1 9038926 169338774 /nfs/dbraw/zinc/33/87/74/169338774.db2.gz TWGIQPNNPXKPLC-UHFFFAOYSA-N -1 0 184.166 1.679 50 0 ADAARM O=C([O-])CCNc1cccc(F)c1 16082623 169338793 /nfs/dbraw/zinc/33/87/93/169338793.db2.gz WKMPTGFIUPPIGN-UHFFFAOYSA-N -1 0 183.182 1.712 50 0 in-vitro ADAARM O=C([O-])CCNc1ccccc1F 8698353 169338805 /nfs/dbraw/zinc/33/88/05/169338805.db2.gz DSLJQEDRQRYPQD-UHFFFAOYSA-N -1 0 183.182 1.712 50 0 in-vitro ADAARM O=C([O-])CCOc1ccc(CO)cc1 156918 169338807 /nfs/dbraw/zinc/33/88/07/169338807.db2.gz WPWKJUVXEMKOHS-UHFFFAOYSA-N -1 0 196.202 1.032 50 0 in-vitro ADAARM O=C([O-])CCCn1ccc(C2CC2)n1 20314499 169338853 /nfs/dbraw/zinc/33/88/53/169338853.db2.gz JCDGRZJAEORIBV-UHFFFAOYSA-N -1 0 194.234 1.625 50 0 ADAARM O=C([O-])CCS[C@@H]1CCCC1=O 40447996 169338881 /nfs/dbraw/zinc/33/88/81/169338881.db2.gz AZMNQJRTIIZNEP-SSDOTTSWSA-N -1 0 188.248 1.316 50 0 ADAARM O=C([O-])CCc1ccc(F)nc1 95836357 169338891 /nfs/dbraw/zinc/33/88/91/169338891.db2.gz YSRWQGSUXGWTHB-UHFFFAOYSA-N -1 0 169.155 1.238 50 0 in-vitro ADAARM O=C([O-])CC[C@@H]1CCCC1=O 5134599 169338893 /nfs/dbraw/zinc/33/88/93/169338893.db2.gz QKUUVUYXBIXFFX-LURJTMIESA-N -1 0 156.181 1.220 50 0 ADAARM O=C([O-])CCc1ccccc1O 153019 169338936 /nfs/dbraw/zinc/33/89/36/169338936.db2.gz CJBDUOMQLFKVQC-UHFFFAOYSA-N -1 0 166.176 1.409 50 0 endogenous,in-man ADAARM O=C([O-])CCc1[nH]nc2c1CCCC2 4453805 169338953 /nfs/dbraw/zinc/33/89/53/169338953.db2.gz FXWSNXDIXJGVBI-UHFFFAOYSA-N -1 0 194.234 1.306 50 0 in-vitro ADAARM O=C([O-])CC[C@H](O)c1ccc(F)cc1 6678291 169338980 /nfs/dbraw/zinc/33/89/80/169338980.db2.gz UOBOSSRBVANWMD-VIFPVBQESA-N -1 0 198.193 1.724 50 0 in-vitro ADAARM O=C([O-])CCc1cc(Cl)no1 112524 169338984 /nfs/dbraw/zinc/33/89/84/169338984.db2.gz ZGQBVKLPCMHTEI-UHFFFAOYSA-N -1 0 175.571 1.345 50 0 in-vitro ADAARM O=C([O-])CCc1ccccc1 154564 169339015 /nfs/dbraw/zinc/33/90/15/169339015.db2.gz XMIIGOLPHOKFCH-UHFFFAOYSA-N -1 0 150.177 1.704 50 0 endogenous,world ADAARM O=C([O-])CC[C@@H]1CCCCC1=O 225904 169339023 /nfs/dbraw/zinc/33/90/23/169339023.db2.gz JCIZEWRBCTUEFG-ZETCQYMHSA-N -1 0 170.208 1.611 50 0 ADAARM O=C([O-])CC[C@H]1CCCO1 5426140 169339026 /nfs/dbraw/zinc/33/90/26/169339026.db2.gz WUPHOULIZUERAE-ZCFIWIBFSA-N -1 0 144.170 1.030 50 0 in-vitro ADAARM O=C([O-])CCc1ccc(O)cc1O 388556 169339036 /nfs/dbraw/zinc/33/90/36/169339036.db2.gz HMCMTJPPXSGYJY-UHFFFAOYSA-N -1 0 182.175 1.115 50 0 biogenic,in-vivo ADAARM O=C([O-])CCc1ccco1 152318 169339071 /nfs/dbraw/zinc/33/90/71/169339071.db2.gz XLTJXJJMUFDQEZ-UHFFFAOYSA-N -1 0 140.138 1.297 50 0 in-vitro ADAARM O=C([O-])CCc1cccc2c1OCO2 1651860 169339072 /nfs/dbraw/zinc/33/90/72/169339072.db2.gz ZYDCENGYZQQPSK-UHFFFAOYSA-N -1 0 194.186 1.433 50 0 in-vitro ADAARM O=C([O-])CC[C@@H]1CCCO1 4974329 169339077 /nfs/dbraw/zinc/33/90/77/169339077.db2.gz WUPHOULIZUERAE-LURJTMIESA-N -1 0 144.170 1.030 50 0 in-vitro ADAARM O=C([O-])CCc1ccc(F)cc1F 2528434 169339104 /nfs/dbraw/zinc/33/91/04/169339104.db2.gz XAPRKUUFZCSOTE-UHFFFAOYSA-N -1 0 186.157 1.982 50 0 in-vitro ADAARM O=C([O-])CCc1cc(F)cc(F)c1 2528436 169339125 /nfs/dbraw/zinc/33/91/25/169339125.db2.gz SAAKANGUQMVTHQ-UHFFFAOYSA-N -1 0 186.157 1.982 50 0 in-vitro ADAARM O=C([O-])CCc1ccc(F)cc1 122509 169339164 /nfs/dbraw/zinc/33/91/64/169339164.db2.gz ZMKXWDPUXLPHCA-UHFFFAOYSA-N -1 0 168.167 1.843 50 0 in-vitro ADAARM O=C([O-])CCc1ccccn1 1444853 169339170 /nfs/dbraw/zinc/33/91/70/169339170.db2.gz AZYKGQOIAGPVCK-UHFFFAOYSA-N -1 0 151.165 1.099 50 0 in-vitro ADAARM O=C([O-])CCc1cccnc1F 97756673 169339185 /nfs/dbraw/zinc/33/91/85/169339185.db2.gz ZQWARVWZIAFKCE-UHFFFAOYSA-N -1 0 169.155 1.238 50 0 ADAARM O=C([O-])CCc1cccnc1 143743 169339217 /nfs/dbraw/zinc/33/92/17/169339217.db2.gz WDGXIUUWINKTGP-UHFFFAOYSA-N -1 0 151.165 1.099 50 0 in-vitro ADAARM O=C([O-])CC[C@@H]1CCCOC1 72266696 169339227 /nfs/dbraw/zinc/33/92/27/169339227.db2.gz RWPBWJMWHVFSEN-ZETCQYMHSA-N -1 0 158.197 1.278 50 0 in-vitro ADAARM O=C([O-])CCc1cccc(F)c1F 2528433 169339229 /nfs/dbraw/zinc/33/92/29/169339229.db2.gz YFYNHFVWTBQDGK-UHFFFAOYSA-N -1 0 186.157 1.982 50 0 in-vitro ADAARM O=C([O-])CC[C@H]1CCCOC1 72266695 169339255 /nfs/dbraw/zinc/33/92/55/169339255.db2.gz RWPBWJMWHVFSEN-SSDOTTSWSA-N -1 0 158.197 1.278 50 0 in-vitro ADAARM O=C([O-])CCc1ccc(O)cc1F 82876748 169339280 /nfs/dbraw/zinc/33/92/80/169339280.db2.gz ZRWBWJCAGKHIDW-UHFFFAOYSA-N -1 0 184.166 1.549 50 0 in-vitro ADAARM O=C([O-])CCc1c[nH]c2ncccc12 35569609 169339290 /nfs/dbraw/zinc/33/92/90/169339290.db2.gz WLPGVYXGFDIWMN-UHFFFAOYSA-N -1 0 190.202 1.580 50 0 in-vitro ADAARM O=C([O-])CCc1ccoc1 39594472 169339303 /nfs/dbraw/zinc/33/93/03/169339303.db2.gz SPRXJNFEKDNZEI-UHFFFAOYSA-N -1 0 140.138 1.297 50 0 in-vitro ADAARM O=C([O-])CCc1ccc2ocnc2c1 33420399 169339304 /nfs/dbraw/zinc/33/93/04/169339304.db2.gz REBKIXQFIKSODS-UHFFFAOYSA-N -1 0 191.186 1.845 50 0 ADAARM O=C([O-])CCc1cc[nH]c1 14684361 169339313 /nfs/dbraw/zinc/33/93/13/169339313.db2.gz RJYXUUHRYSSIKQ-UHFFFAOYSA-N -1 0 139.154 1.032 50 0 in-vitro ADAARM O=C([O-])CCc1ccc(Cl)nc1 39326022 169339316 /nfs/dbraw/zinc/33/93/16/169339316.db2.gz MQMSQJZCCYCXSO-UHFFFAOYSA-N -1 0 185.610 1.752 50 0 in-vitro ADAARM O=C([O-])CCc1ccncc1 1663875 169339360 /nfs/dbraw/zinc/33/93/60/169339360.db2.gz WSXGQYDHJZKQQB-UHFFFAOYSA-N -1 0 151.165 1.099 50 0 in-vitro ADAARM O=C([O-])CCc1ccc(F)c(F)c1 4977180 169339373 /nfs/dbraw/zinc/33/93/73/169339373.db2.gz UOZIYCHJMUNLIG-UHFFFAOYSA-N -1 0 186.157 1.982 50 0 in-vitro ADAARM O=C([O-])CCc1ccsc1 1701417 169339384 /nfs/dbraw/zinc/33/93/84/169339384.db2.gz YUSDDNTYMDWOCY-UHFFFAOYSA-N -1 0 156.206 1.765 50 0 in-vitro ADAARM O=C([O-])CCc1ccc2c(c1)OCO2 31306 169339403 /nfs/dbraw/zinc/33/94/03/169339403.db2.gz UIYJGLLTSVRSBM-UHFFFAOYSA-N -1 0 194.186 1.433 50 0 in-vitro ADAARM O=C([O-])CCc1cccc(O)c1 156346 169339404 /nfs/dbraw/zinc/33/94/04/169339404.db2.gz QVWAEZJXDYOKEH-UHFFFAOYSA-N -1 0 166.176 1.409 50 0 in-man,metabolite ADAARM O=C([O-])CCc1ccc(O)cc1 8383206 169339407 /nfs/dbraw/zinc/33/94/07/169339407.db2.gz NMHMNPHRMNGLLB-UHFFFAOYSA-N -1 0 166.176 1.409 50 0 endogenous,world ADAARM O=C([O-])CCc1cccs1 85938 169339418 /nfs/dbraw/zinc/33/94/18/169339418.db2.gz MJPVYTKZYZPIQA-UHFFFAOYSA-N -1 0 156.206 1.765 50 0 in-vitro ADAARM O=C([O-])CCc1ccc(CO)cc1 58003513 169339419 /nfs/dbraw/zinc/33/94/19/169339419.db2.gz CKLYBTLKNBKSIE-UHFFFAOYSA-N -1 0 180.203 1.196 50 0 ADAARM O=C([O-])CC[C@H]1CCCCO1 62152020 169339450 /nfs/dbraw/zinc/33/94/50/169339450.db2.gz QQROKZJSXZUIIB-SSDOTTSWSA-N -1 0 158.197 1.420 50 0 in-vitro ADAARM O=C([O-])CCc1cc(F)ccc1F 2528435 169339458 /nfs/dbraw/zinc/33/94/58/169339458.db2.gz DURXQDAFKSWAES-UHFFFAOYSA-N -1 0 186.157 1.982 50 0 in-vitro ADAARM O=C([O-])CC[C@H]1CCCCC1=O 225902 169339464 /nfs/dbraw/zinc/33/94/64/169339464.db2.gz JCIZEWRBCTUEFG-SSDOTTSWSA-N -1 0 170.208 1.611 50 0 ADAARM O=C([O-])CCc1c(F)cccc1F 19436267 169339480 /nfs/dbraw/zinc/33/94/80/169339480.db2.gz IPPVKMOOEHDWBG-UHFFFAOYSA-N -1 0 186.157 1.982 50 0 in-vitro ADAARM O=C([O-])CC[C@H](O)c1ccccc1 6645758 169339482 /nfs/dbraw/zinc/33/94/82/169339482.db2.gz OGQGIKZPOBBMNO-VIFPVBQESA-N -1 0 180.203 1.585 50 0 in-vivo ADAARM O=C([O-])CCc1ccccc1F 2574331 169339518 /nfs/dbraw/zinc/33/95/18/169339518.db2.gz GUZLQEOSDXLCKX-UHFFFAOYSA-N -1 0 168.167 1.843 50 0 in-vitro ADAARM O=C([O-])CCc1cc(F)ccn1 96032013 169339531 /nfs/dbraw/zinc/33/95/31/169339531.db2.gz UCBVAJOWVOGNKA-UHFFFAOYSA-N -1 0 169.155 1.238 50 0 ADAARM O=C([O-])CCc1cccc2c1OCC2 82389000 169339559 /nfs/dbraw/zinc/33/95/59/169339559.db2.gz CYQDPHCYRDVCRL-UHFFFAOYSA-N -1 0 192.214 1.639 50 0 ADAARM O=C([O-])CCc1cc(O)cc(O)c1 6091356 169339569 /nfs/dbraw/zinc/33/95/69/169339569.db2.gz ITPFIKQWNDGDLG-UHFFFAOYSA-N -1 0 182.175 1.115 50 0 biogenic,in-vitro ADAARM O=C([O-])CC[C@H]1CCCC1=O 5134410 169339570 /nfs/dbraw/zinc/33/95/70/169339570.db2.gz QKUUVUYXBIXFFX-ZCFIWIBFSA-N -1 0 156.181 1.220 50 0 ADAARM O=C([O-])CCc1ccc[nH]1 40448333 169339573 /nfs/dbraw/zinc/33/95/73/169339573.db2.gz XDNDSAQVXNZKGP-UHFFFAOYSA-N -1 0 139.154 1.032 50 0 in-vitro ADAARM O=C([O-])CCc1ccc2c(c1)CCO2 154071 169339588 /nfs/dbraw/zinc/33/95/88/169339588.db2.gz DPQFYUVHQLRVGR-UHFFFAOYSA-N -1 0 192.214 1.639 50 0 biogenic,in-vitro ADAARM O=C([O-])CC[C@@H]1CCCCO1 62152019 169339600 /nfs/dbraw/zinc/33/96/00/169339600.db2.gz QQROKZJSXZUIIB-ZETCQYMHSA-N -1 0 158.197 1.420 50 0 in-vitro ADAARM O=C([O-])CCc1c[nH]c(=S)[nH]1 1652061 169339634 /nfs/dbraw/zinc/33/96/34/169339634.db2.gz GJJYHCODZSYWKO-UHFFFAOYSA-N -1 0 172.209 1.089 50 0 ADAARM O=C([O-])CCc1cccc(F)c1 2574332 169339659 /nfs/dbraw/zinc/33/96/59/169339659.db2.gz UBLMRADOKLXLCD-UHFFFAOYSA-N -1 0 168.167 1.843 50 0 in-vitro ADAARM O=C([O-])CCn1cnc2ccccc21 194295 169339887 /nfs/dbraw/zinc/33/98/87/169339887.db2.gz XKGRXBQGCQJOHQ-UHFFFAOYSA-N -1 0 190.202 1.511 50 0 in-vitro ADAARM O=C([O-])CCc1cncc(F)c1 83822504 169339933 /nfs/dbraw/zinc/33/99/33/169339933.db2.gz SEZIDHKMGVYRTB-UHFFFAOYSA-N -1 0 169.155 1.238 50 0 in-vitro ADAARM O=C([O-])CCn1cc(Cl)cn1 2549514 169339948 /nfs/dbraw/zinc/33/99/48/169339948.db2.gz JFKQKQVXRVGXGC-UHFFFAOYSA-N -1 0 174.587 1.011 50 0 in-vitro ADAARM O=C([O-])CCc1cscn1 36895633 169339961 /nfs/dbraw/zinc/33/99/61/169339961.db2.gz FKMVNXSTIGKBCM-UHFFFAOYSA-N -1 0 157.194 1.160 50 0 in-vitro ADAARM O=C([O-])CCc1nccs1 2583422 169339986 /nfs/dbraw/zinc/33/99/86/169339986.db2.gz OJTQVDTVCPIZQH-UHFFFAOYSA-N -1 0 157.194 1.160 50 0 in-vitro ADAARM O=C([O-])CCc1cn2c(n1)SCC2 4343244 169340009 /nfs/dbraw/zinc/34/00/09/169340009.db2.gz GTQILRGACQTHAA-UHFFFAOYSA-N -1 0 198.247 1.006 50 0 ADAARM O=C([O-])CCc1cnc(C2CC2)o1 40539375 169340021 /nfs/dbraw/zinc/34/00/21/169340021.db2.gz UBTQJTWNECXABO-UHFFFAOYSA-N -1 0 181.191 1.569 50 0 ADAARM O=C([O-])CCn1ccc2cccnc21 62720071 169340088 /nfs/dbraw/zinc/34/00/88/169340088.db2.gz KNBIEZUXUHXIQJ-UHFFFAOYSA-N -1 0 190.202 1.511 50 0 biogenic ADAARM O=C([O-])CCn1ncc2ccccc21 315584 169340206 /nfs/dbraw/zinc/34/02/06/169340206.db2.gz KWLUWAKLSFDQNN-UHFFFAOYSA-N -1 0 190.202 1.511 50 0 ADAARM O=C([O-])CCc1cn2ccccc2n1 84968977 169340231 /nfs/dbraw/zinc/34/02/31/169340231.db2.gz WUAVUQJOFIIVHX-UHFFFAOYSA-N -1 0 190.202 1.352 50 0 in-vitro ADAARM O=C([O-])CN1CCc2ccccc21 185674 169340249 /nfs/dbraw/zinc/34/02/49/169340249.db2.gz ZYKYVZPUUGVMFE-UHFFFAOYSA-N -1 0 177.203 1.134 50 0 in-vitro ADAARM O=C([O-])CCc1nc2ccccc2o1 3356925 169340331 /nfs/dbraw/zinc/34/03/31/169340331.db2.gz FUPQHVOTDIAYLV-UHFFFAOYSA-N -1 0 191.186 1.845 50 0 in-vitro ADAARM O=C([O-])CCc1cn2ccsc2n1 20439381 169340398 /nfs/dbraw/zinc/34/03/98/169340398.db2.gz QFQIKOVULGDPNX-UHFFFAOYSA-N -1 0 196.231 1.413 50 0 in-vitro ADAARM O=C([O-])CCc1cncs1 39134521 169340446 /nfs/dbraw/zinc/34/04/46/169340446.db2.gz GHLKHRAWUVKIQA-UHFFFAOYSA-N -1 0 157.194 1.160 50 0 in-vitro ADAARM O=C([O-])CCc1nc2ccccc2[nH]1 51581 169340460 /nfs/dbraw/zinc/34/04/60/169340460.db2.gz XYWJNTOURDMTPI-UHFFFAOYSA-N -1 0 190.202 1.580 50 0 world ADAARM O=C([O-])CCn1ncc2c1CCCC2 12428355 169340493 /nfs/dbraw/zinc/34/04/93/169340493.db2.gz MPVUUVBXIBMYNJ-UHFFFAOYSA-N -1 0 194.234 1.237 50 0 ADAARM O=C([O-])CCc1cnc(C2CCC2)o1 40539377 169340733 /nfs/dbraw/zinc/34/07/33/169340733.db2.gz DKKUKJDPALRPEF-UHFFFAOYSA-N -1 0 195.218 1.959 50 0 ADAARM O=C([O-])CNC(=O)CC1CCCCC1 20250019 169340963 /nfs/dbraw/zinc/34/09/63/169340963.db2.gz VDNMXWRIILTOEY-UHFFFAOYSA-N -1 0 199.250 1.158 50 0 in-vitro ADAARM O=C([O-])CNC(=O)CCC1CCCC1 22217616 169341645 /nfs/dbraw/zinc/34/16/45/169341645.db2.gz DIQYOPQZFIERBU-UHFFFAOYSA-N -1 0 199.250 1.158 50 0 in-vitro ADAARM O=C([O-])COc1ccccc1Cl 117582 169341688 /nfs/dbraw/zinc/34/16/88/169341688.db2.gz OPQYFNRLWBWCST-UHFFFAOYSA-N -1 0 186.594 1.803 50 0 in-vitro ADAARM O=C([O-])COC1CCCCC1 2585659 169341704 /nfs/dbraw/zinc/34/17/04/169341704.db2.gz GOLVMRZULJWHGT-UHFFFAOYSA-N -1 0 158.197 1.420 50 0 in-vitro ADAARM O=C([O-])COc1ccc(F)cc1F 1706137 169341707 /nfs/dbraw/zinc/34/17/07/169341707.db2.gz XNQGDQMMYURPJK-UHFFFAOYSA-N -1 0 188.129 1.428 50 0 in-vitro ADAARM O=C([O-])COc1ccc2c(c1)CCC2 2039151 169341713 /nfs/dbraw/zinc/34/17/13/169341713.db2.gz VJJPTBBOPNGSRR-UHFFFAOYSA-N -1 0 192.214 1.639 50 0 in-vitro ADAARM O=C([O-])COc1ccc(Cl)cn1 966675 169341751 /nfs/dbraw/zinc/34/17/51/169341751.db2.gz RRKHLHRDNNAYJU-UHFFFAOYSA-N -1 0 187.582 1.198 50 0 ADAARM O=C([O-])CS[C@@H]1CCCC[C@H]1O 184630 169341763 /nfs/dbraw/zinc/34/17/63/169341763.db2.gz JOIRHGBJDWSWNM-RNFRBKRXSA-N -1 0 190.264 1.108 50 0 ADAARM O=C([O-])COCCc1ccccc1 20273856 169341770 /nfs/dbraw/zinc/34/17/70/169341770.db2.gz JZTWVOXVRHTACR-UHFFFAOYSA-N -1 0 180.203 1.330 50 0 in-vitro ADAARM O=C([O-])C[C@@H](O)Cc1ccccc1 34408323 169341806 /nfs/dbraw/zinc/34/18/06/169341806.db2.gz OLQHWMVTGZBGLG-VIFPVBQESA-N -1 0 180.203 1.065 50 0 in-vitro ADAARM O=C([O-])COCCc1cccc(F)c1 57937738 169341824 /nfs/dbraw/zinc/34/18/24/169341824.db2.gz ZQZNDNBZRCYWAU-UHFFFAOYSA-N -1 0 198.193 1.469 50 0 ADAARM O=C([O-])COc1cc(F)cc(F)c1 334840 169341846 /nfs/dbraw/zinc/34/18/46/169341846.db2.gz DAKQOKIYIPBOHY-UHFFFAOYSA-N -1 0 188.129 1.428 50 0 in-vitro ADAARM O=C([O-])C[C@@H]1C=CCCC1 4684323 169341858 /nfs/dbraw/zinc/34/18/58/169341858.db2.gz ZCGVZRUPMCMONF-SSDOTTSWSA-N -1 0 140.182 1.817 50 0 in-vitro ADAARM O=C([O-])CSc1cccs1 1271984 169341920 /nfs/dbraw/zinc/34/19/20/169341920.db2.gz FGTPHFGZGZOZGD-UHFFFAOYSA-N -1 0 174.246 1.925 50 0 in-vitro ADAARM O=C([O-])C[C@@H](O)C1CCCC1 52249175 169341924 /nfs/dbraw/zinc/34/19/24/169341924.db2.gz YMFXMBXXJUVSGH-SSDOTTSWSA-N -1 0 158.197 1.012 50 0 ADAARM O=C([O-])C[C@@H](O)c1ccc(F)cc1 41202533 169341966 /nfs/dbraw/zinc/34/19/66/169341966.db2.gz QLEUDHYLOHWMLQ-MRVPVSSYSA-N -1 0 184.166 1.334 50 0 ADAARM O=C([O-])CS[C@H]1CCCC[C@H]1O 184637 169341974 /nfs/dbraw/zinc/34/19/74/169341974.db2.gz JOIRHGBJDWSWNM-RQJHMYQMSA-N -1 0 190.264 1.108 50 0 ADAARM O=C([O-])COc1ccc2c[nH]nc2c1 3627340 169341978 /nfs/dbraw/zinc/34/19/78/169341978.db2.gz UOHHAYUZCIPNQT-UHFFFAOYSA-N -1 0 192.174 1.026 50 0 ADAARM O=C([O-])COc1ccccc1 331715 169341991 /nfs/dbraw/zinc/34/19/91/169341991.db2.gz LCPDWSOZIOUXRV-UHFFFAOYSA-N -1 0 152.149 1.150 50 0 endogenous,in-man ADAARM O=C([O-])CSC[C@@H]1CCCCO1 37414675 169342017 /nfs/dbraw/zinc/34/20/17/169342017.db2.gz XTLOAIAZNBWRHR-ZETCQYMHSA-N -1 0 190.264 1.373 50 0 in-vitro ADAARM O=C([O-])COC/C=C/c1ccccc1 20519026 169342022 /nfs/dbraw/zinc/34/20/22/169342022.db2.gz ISPYUPRPMZCHSH-QPJJXVBHSA-N -1 0 192.214 1.801 50 0 ADAARM O=C([O-])CS[C@@H]1CCCCO1 2156109 169342034 /nfs/dbraw/zinc/34/20/34/169342034.db2.gz NFZDVJZULSKYAY-SSDOTTSWSA-N -1 0 176.237 1.331 50 0 ADAARM O=C([O-])C[C@@H](O)c1cccc(F)c1 41202530 169342071 /nfs/dbraw/zinc/34/20/71/169342071.db2.gz DOOAFGGHZKMXGI-MRVPVSSYSA-N -1 0 184.166 1.334 50 0 ADAARM O=C([O-])CSC[C@H]1CCCCO1 37414677 169342074 /nfs/dbraw/zinc/34/20/74/169342074.db2.gz XTLOAIAZNBWRHR-SSDOTTSWSA-N -1 0 190.264 1.373 50 0 in-vitro ADAARM O=C([O-])CSCC1CC1 19092986 169342088 /nfs/dbraw/zinc/34/20/88/169342088.db2.gz CFMSTLLOVSMZMI-UHFFFAOYSA-N -1 0 146.211 1.214 50 0 in-vitro ADAARM O=C([O-])CSc1ccncc1 406911 169342098 /nfs/dbraw/zinc/34/20/98/169342098.db2.gz PGUPJAPHYIEKLT-UHFFFAOYSA-N -1 0 169.205 1.258 50 0 in-vitro ADAARM O=C([O-])CSCc1ccco1 4866818 169342106 /nfs/dbraw/zinc/34/21/06/169342106.db2.gz ZZDIHIJSUARXBQ-UHFFFAOYSA-N -1 0 172.205 1.597 50 0 ADAARM O=C([O-])CSCc1ccccn1 20284939 169342126 /nfs/dbraw/zinc/34/21/26/169342126.db2.gz HKUYJDRVSFQORH-UHFFFAOYSA-N -1 0 183.232 1.399 50 0 in-vitro ADAARM O=C([O-])CS[C@@H]1CCCC[C@@H]1O 184628 169342136 /nfs/dbraw/zinc/34/21/36/169342136.db2.gz JOIRHGBJDWSWNM-NKWVEPMBSA-N -1 0 190.264 1.108 50 0 ADAARM O=C([O-])COc1cccc2[nH]ccc12 9476846 169342175 /nfs/dbraw/zinc/34/21/75/169342175.db2.gz HCNCTVIMQFJVJH-UHFFFAOYSA-N -1 0 191.186 1.631 50 0 in-vitro ADAARM O=C([O-])CSC(F)(F)F 6292514 169342177 /nfs/dbraw/zinc/34/21/77/169342177.db2.gz CDXSCTQQQWTJNJ-UHFFFAOYSA-N -1 0 160.116 1.324 50 0 in-vitro ADAARM O=C([O-])COCCOc1ccccc1 5604076 169342194 /nfs/dbraw/zinc/34/21/94/169342194.db2.gz NTSHWLVOTQQHDD-UHFFFAOYSA-N -1 0 196.202 1.167 50 0 ADAARM O=C([O-])CSC1CCCC1 19504573 169342204 /nfs/dbraw/zinc/34/22/04/169342204.db2.gz AQBGEIPMIKWXMG-UHFFFAOYSA-N -1 0 160.238 1.747 50 0 in-vitro ADAARM O=C([O-])CSc1ccccc1 84918 169342224 /nfs/dbraw/zinc/34/22/24/169342224.db2.gz MOTOSAGBNXXRRE-UHFFFAOYSA-N -1 0 168.217 1.863 50 0 ADAARM O=C([O-])COc1ccc(Cl)cc1 8403210 169342225 /nfs/dbraw/zinc/34/22/25/169342225.db2.gz SODPIMGUZLOIPE-UHFFFAOYSA-N -1 0 186.594 1.803 50 0 in-vitro ADAARM O=C([O-])CSCc1cscn1 20253569 169342232 /nfs/dbraw/zinc/34/22/32/169342232.db2.gz ZSBUPURMNJXHDH-UHFFFAOYSA-N -1 0 189.261 1.461 50 0 in-vitro ADAARM O=C([O-])COc1cccc(Cl)c1 1656239 169342239 /nfs/dbraw/zinc/34/22/39/169342239.db2.gz XSBUXVWJQVTYLC-UHFFFAOYSA-N -1 0 186.594 1.803 50 0 in-vitro ADAARM O=C([O-])COc1ccsc1 39282604 169342247 /nfs/dbraw/zinc/34/22/47/169342247.db2.gz ZJKVAVOAEMCJGI-UHFFFAOYSA-N -1 0 158.178 1.212 50 0 in-vitro ADAARM O=C([O-])CSCC(F)(F)F 22218675 169342267 /nfs/dbraw/zinc/34/22/67/169342267.db2.gz POXITAGQJNFHGQ-UHFFFAOYSA-N -1 0 174.143 1.367 50 0 in-vitro ADAARM O=C([O-])COCc1ccccc1 396091 169342274 /nfs/dbraw/zinc/34/22/74/169342274.db2.gz GRZHHTYDZVRPIC-UHFFFAOYSA-N -1 0 166.176 1.288 50 0 in-vitro ADAARM O=C([O-])CSc1ccc(O)cc1 1714920 169342276 /nfs/dbraw/zinc/34/22/76/169342276.db2.gz CZIOGAKNVFXOLU-UHFFFAOYSA-N -1 0 184.216 1.569 50 0 ADAARM O=C([O-])CS[C@H]1CCCCO1 2156108 169342287 /nfs/dbraw/zinc/34/22/87/169342287.db2.gz NFZDVJZULSKYAY-ZETCQYMHSA-N -1 0 176.237 1.331 50 0 ADAARM O=C([O-])COc1cccc(F)c1 1479749 169342318 /nfs/dbraw/zinc/34/23/18/169342318.db2.gz DMYZZZCPJOWSNT-UHFFFAOYSA-N -1 0 170.139 1.289 50 0 in-vitro ADAARM O=C([O-])COC1CCCC1 19428842 169342321 /nfs/dbraw/zinc/34/23/21/169342321.db2.gz JPUGGGCNNKXYCU-UHFFFAOYSA-N -1 0 144.170 1.030 50 0 in-vitro ADAARM O=C([O-])COCc1cccc(F)c1 77270905 169342337 /nfs/dbraw/zinc/34/23/37/169342337.db2.gz NJIHQXQMXLGPJV-UHFFFAOYSA-N -1 0 184.166 1.427 50 0 ADAARM O=C([O-])COC1CCCCCC1 40451607 169342340 /nfs/dbraw/zinc/34/23/40/169342340.db2.gz JUNHIRNDPUQVDY-UHFFFAOYSA-N -1 0 172.224 1.810 50 0 ADAARM O=C([O-])COc1cc(Cl)ccn1 331592 169342347 /nfs/dbraw/zinc/34/23/47/169342347.db2.gz IFZAKRCXVXAFBU-UHFFFAOYSA-N -1 0 187.582 1.198 50 0 ADAARM O=C([O-])CSc1ccccc1O 1852106 169342358 /nfs/dbraw/zinc/34/23/58/169342358.db2.gz OUTAPFRSXHRXSX-UHFFFAOYSA-N -1 0 184.216 1.569 50 0 ADAARM O=C([O-])COc1ccc(F)cc1 404253 169342360 /nfs/dbraw/zinc/34/23/60/169342360.db2.gz ZBIULCVFFJJYTN-UHFFFAOYSA-N -1 0 170.139 1.289 50 0 in-vitro ADAARM O=C([O-])COCC1CCCC1 83137554 169342381 /nfs/dbraw/zinc/34/23/81/169342381.db2.gz LIRSBWNZCJMZND-UHFFFAOYSA-N -1 0 158.197 1.278 50 0 in-vitro ADAARM O=C([O-])C[C@@H](NO)c1ccccc1 409852 169342383 /nfs/dbraw/zinc/34/23/83/169342383.db2.gz MUURQVSFSDVWKM-MRVPVSSYSA-N -1 0 181.191 1.181 50 0 ADAARM O=C([O-])CSCCc1ccncc1 2282901 169342388 /nfs/dbraw/zinc/34/23/88/169342388.db2.gz NVCUPCONAXHMSD-UHFFFAOYSA-N -1 0 197.259 1.442 50 0 ADAARM O=C([O-])COCCc1cccs1 42373133 169342402 /nfs/dbraw/zinc/34/24/02/169342402.db2.gz NWMNVNKDUBNPKQ-UHFFFAOYSA-N -1 0 186.232 1.392 50 0 ADAARM O=C([O-])CSCCc1ccccn1 2495397 169342404 /nfs/dbraw/zinc/34/24/04/169342404.db2.gz AXZGRWHZPFHEOQ-UHFFFAOYSA-N -1 0 197.259 1.442 50 0 ADAARM O=C([O-])CSc1ccccn1 90808 169342430 /nfs/dbraw/zinc/34/24/30/169342430.db2.gz IGJFLPNTKLFHMW-UHFFFAOYSA-N -1 0 169.205 1.258 50 0 in-vitro ADAARM O=C([O-])CSCc1ccncc1 20285260 169342435 /nfs/dbraw/zinc/34/24/35/169342435.db2.gz GVLBEMCCEBDDMC-UHFFFAOYSA-N -1 0 183.232 1.399 50 0 in-vitro ADAARM O=C([O-])C[C@@H]1C=CCC1 404343 169342451 /nfs/dbraw/zinc/34/24/51/169342451.db2.gz NNRZTJAACCRFRV-ZCFIWIBFSA-N -1 0 126.155 1.427 50 0 in-vitro ADAARM O=C([O-])CSCc1cccnc1 20285121 169342453 /nfs/dbraw/zinc/34/24/53/169342453.db2.gz JDAFISVQDRSMMY-UHFFFAOYSA-N -1 0 183.232 1.399 50 0 ADAARM O=C([O-])C[C@@H]1C(=O)Nc2ccccc21 90225589 169342455 /nfs/dbraw/zinc/34/24/55/169342455.db2.gz ILGMGHZPXRDCCS-ZETCQYMHSA-N -1 0 191.186 1.197 50 0 endogenous,in-man ADAARM O=C([O-])CSC(=O)c1ccccc1 3085894 169342468 /nfs/dbraw/zinc/34/24/68/169342468.db2.gz VJRWULUDVUWCCQ-UHFFFAOYSA-N -1 0 196.227 1.645 50 0 ADAARM O=C([O-])COc1cc(F)ccc1F 57218732 169342472 /nfs/dbraw/zinc/34/24/72/169342472.db2.gz NLVMDNXMYYNPTJ-UHFFFAOYSA-N -1 0 188.129 1.428 50 0 in-vitro ADAARM O=C([O-])C[C@@H](O)c1ccccc1 395679 169342494 /nfs/dbraw/zinc/34/24/94/169342494.db2.gz AYOLELPCNDVZKZ-MRVPVSSYSA-N -1 0 166.176 1.195 50 0 in-vitro ADAARM O=C([O-])COc1ccccc1F 262409 169342499 /nfs/dbraw/zinc/34/24/99/169342499.db2.gz CEAXCCNKYPOHDP-UHFFFAOYSA-N -1 0 170.139 1.289 50 0 in-vitro ADAARM O=C([O-])COc1ccc(F)c(F)c1 1732261 169342500 /nfs/dbraw/zinc/34/25/00/169342500.db2.gz TXHHUINCRBZJDL-UHFFFAOYSA-N -1 0 188.129 1.428 50 0 in-vitro ADAARM O=C([O-])CS[C@H]1CCCC[C@@H]1O 184635 169342503 /nfs/dbraw/zinc/34/25/03/169342503.db2.gz JOIRHGBJDWSWNM-BQBZGAKWSA-N -1 0 190.264 1.108 50 0 ADAARM O=C([O-])C[C@@H]1CCC[C@H](O)C1 39386693 169342567 /nfs/dbraw/zinc/34/25/67/169342567.db2.gz KEPYKFNXJFNSDL-RQJHMYQMSA-N -1 0 158.197 1.012 50 0 ADAARM O=C([O-])C[C@@H]1CC1(Cl)Cl 170639597 169342600 /nfs/dbraw/zinc/34/26/00/169342600.db2.gz FVVDYMMSTXTQKI-GSVOUGTGSA-N -1 0 169.007 1.655 50 0 ADAARM O=C([O-])C[C@@H]1CC(=O)c2ccccc21 3613249 169342618 /nfs/dbraw/zinc/34/26/18/169342618.db2.gz SOHVBHRLBOMHIS-ZETCQYMHSA-N -1 0 190.198 1.831 50 0 in-vitro ADAARM O=C([O-])C[C@@H]1CCCC(=O)C1 4181835 169342673 /nfs/dbraw/zinc/34/26/73/169342673.db2.gz RYTWPAUCABOYJP-ZCFIWIBFSA-N -1 0 156.181 1.220 50 0 in-vitro ADAARM O=C([O-])C[C@@H]1CCC[C@@H](O)C1 39386691 169342694 /nfs/dbraw/zinc/34/26/94/169342694.db2.gz KEPYKFNXJFNSDL-RNFRBKRXSA-N -1 0 158.197 1.012 50 0 ADAARM O=C([O-])C[C@@H]1CC=CCC1 38300757 169342701 /nfs/dbraw/zinc/34/27/01/169342701.db2.gz ZSSAXGUMEUVSOC-SSDOTTSWSA-N -1 0 140.182 1.817 50 0 ADAARM O=C([O-])C[C@@H]1CCCCO1 1295978 169342710 /nfs/dbraw/zinc/34/27/10/169342710.db2.gz WRJWKHJGSNPGND-LURJTMIESA-N -1 0 144.170 1.030 50 0 in-vitro ADAARM O=C([O-])C[C@@H]1CCCOCC1 82405715 169342720 /nfs/dbraw/zinc/34/27/20/169342720.db2.gz UKYPDNNXQZWWRJ-SSDOTTSWSA-N -1 0 158.197 1.278 50 0 ADAARM O=C([O-])C[C@@H]1CCCC[C@H]1O 1596851 169342725 /nfs/dbraw/zinc/34/27/25/169342725.db2.gz MRYQHECIEBLERJ-NKWVEPMBSA-N -1 0 158.197 1.012 50 0 in-vitro ADAARM O=C([O-])C[C@@H]1CCCC1(F)F 84302812 169342746 /nfs/dbraw/zinc/34/27/46/169342746.db2.gz KOKUGISIHTUPJT-YFKPBYRVSA-N -1 0 164.151 1.897 50 0 ADAARM O=C([O-])C[C@@H]1CCC(F)(F)C1 88189784 169342774 /nfs/dbraw/zinc/34/27/74/169342774.db2.gz UTXOKNILSOCLJK-YFKPBYRVSA-N -1 0 164.151 1.897 50 0 in-vitro ADAARM O=C([O-])C[C@@H]1CC(F)(F)C1(F)F 3886847 169342775 /nfs/dbraw/zinc/34/27/75/169342775.db2.gz XOHACWHDPMKUDV-GSVOUGTGSA-N -1 0 186.104 1.752 50 0 in-vitro ADAARM O=C([O-])C[C@@H]1CCCCC1=O 75542430 169342785 /nfs/dbraw/zinc/34/27/85/169342785.db2.gz QRUYAODUCVMGQQ-LURJTMIESA-N -1 0 156.181 1.220 50 0 ADAARM O=C([O-])C[C@@H]1CC1(F)F 34301710 169342795 /nfs/dbraw/zinc/34/27/95/169342795.db2.gz MBRBTSNTUSHGFC-GSVOUGTGSA-N -1 0 136.097 1.116 50 0 in-vitro ADAARM O=C([O-])C[C@H](O)c1ccc(F)cc1 41202536 169342948 /nfs/dbraw/zinc/34/29/48/169342948.db2.gz QLEUDHYLOHWMLQ-QMMMGPOBSA-N -1 0 184.166 1.334 50 0 ADAARM O=C([O-])C[C@H]1CCC[C@H](O)C1 39386692 169342976 /nfs/dbraw/zinc/34/29/76/169342976.db2.gz KEPYKFNXJFNSDL-BQBZGAKWSA-N -1 0 158.197 1.012 50 0 ADAARM O=C([O-])C[C@H]1CCCCC1=O 39038268 169342980 /nfs/dbraw/zinc/34/29/80/169342980.db2.gz QRUYAODUCVMGQQ-ZCFIWIBFSA-N -1 0 156.181 1.220 50 0 ADAARM O=C([O-])C[C@H]1CCCC(=O)C1 4181834 169342995 /nfs/dbraw/zinc/34/29/95/169342995.db2.gz RYTWPAUCABOYJP-LURJTMIESA-N -1 0 156.181 1.220 50 0 in-vitro ADAARM O=C([O-])C[C@H]1CC(F)(F)C1(F)F 3886846 169343039 /nfs/dbraw/zinc/34/30/39/169343039.db2.gz XOHACWHDPMKUDV-VKHMYHEASA-N -1 0 186.104 1.752 50 0 in-vitro ADAARM O=C([O-])C[C@H]1CC1(Cl)Cl 170639595 169343114 /nfs/dbraw/zinc/34/31/14/169343114.db2.gz FVVDYMMSTXTQKI-VKHMYHEASA-N -1 0 169.007 1.655 50 0 ADAARM O=C([O-])C[C@H]1CCCC1(F)F 84302809 169343127 /nfs/dbraw/zinc/34/31/27/169343127.db2.gz KOKUGISIHTUPJT-RXMQYKEDSA-N -1 0 164.151 1.897 50 0 ADAARM O=C([O-])C[C@H](O)C1CCCC1 52249176 169343140 /nfs/dbraw/zinc/34/31/40/169343140.db2.gz YMFXMBXXJUVSGH-ZETCQYMHSA-N -1 0 158.197 1.012 50 0 ADAARM O=C([O-])C[C@H]1CC(=O)c2ccccc21 3613247 169343142 /nfs/dbraw/zinc/34/31/42/169343142.db2.gz SOHVBHRLBOMHIS-SSDOTTSWSA-N -1 0 190.198 1.831 50 0 in-vitro ADAARM O=C([O-])C[C@H]1CCCCO1 4343717 169343184 /nfs/dbraw/zinc/34/31/84/169343184.db2.gz WRJWKHJGSNPGND-ZCFIWIBFSA-N -1 0 144.170 1.030 50 0 in-vitro ADAARM O=C([O-])C[C@H]1CC1(F)F 34301709 169343210 /nfs/dbraw/zinc/34/32/10/169343210.db2.gz MBRBTSNTUSHGFC-VKHMYHEASA-N -1 0 136.097 1.116 50 0 in-vitro ADAARM O=C([O-])C[C@H](O)c1ccccc1 395680 169343228 /nfs/dbraw/zinc/34/32/28/169343228.db2.gz AYOLELPCNDVZKZ-QMMMGPOBSA-N -1 0 166.176 1.195 50 0 in-vitro ADAARM O=C([O-])C[C@H]1C(=O)Nc2ccccc21 13480131 169343275 /nfs/dbraw/zinc/34/32/75/169343275.db2.gz ILGMGHZPXRDCCS-SSDOTTSWSA-N -1 0 191.186 1.197 50 0 endogenous,in-man ADAARM O=C([O-])C[C@H]1CCC[C@@H](O)C1 39386690 169343301 /nfs/dbraw/zinc/34/33/01/169343301.db2.gz KEPYKFNXJFNSDL-NKWVEPMBSA-N -1 0 158.197 1.012 50 0 ADAARM O=C([O-])C[C@H](NO)c1ccccc1 409853 169343304 /nfs/dbraw/zinc/34/33/04/169343304.db2.gz MUURQVSFSDVWKM-QMMMGPOBSA-N -1 0 181.191 1.181 50 0 ADAARM O=C([O-])C[C@H]1C=CCCC1 5413230 169343358 /nfs/dbraw/zinc/34/33/58/169343358.db2.gz ZCGVZRUPMCMONF-ZETCQYMHSA-N -1 0 140.182 1.817 50 0 in-vitro ADAARM O=C([O-])C[C@H]1C=CCC1 404342 169343400 /nfs/dbraw/zinc/34/34/00/169343400.db2.gz NNRZTJAACCRFRV-LURJTMIESA-N -1 0 126.155 1.427 50 0 in-vitro ADAARM O=C([O-])C[C@H]1CCCOCC1 82405714 169343423 /nfs/dbraw/zinc/34/34/23/169343423.db2.gz UKYPDNNXQZWWRJ-ZETCQYMHSA-N -1 0 158.197 1.278 50 0 ADAARM O=C([O-])C[C@H]1CCC(F)(F)C1 88189785 169343442 /nfs/dbraw/zinc/34/34/42/169343442.db2.gz UTXOKNILSOCLJK-RXMQYKEDSA-N -1 0 164.151 1.897 50 0 in-vitro ADAARM O=C([O-])C[C@H](O)c1cccc(F)c1 38234774 169343444 /nfs/dbraw/zinc/34/34/44/169343444.db2.gz DOOAFGGHZKMXGI-QMMMGPOBSA-N -1 0 184.166 1.334 50 0 ADAARM O=C([O-])C[C@H](O)Cc1ccccc1 41201169 169343449 /nfs/dbraw/zinc/34/34/49/169343449.db2.gz OLQHWMVTGZBGLG-SECBINFHSA-N -1 0 180.203 1.065 50 0 in-vitro ADAARM O=C([O-])Cc1nc2ccccc2s1 4204714 169343603 /nfs/dbraw/zinc/34/36/03/169343603.db2.gz ZOAYQTSFMDZTQA-UHFFFAOYSA-N -1 0 193.227 1.923 50 0 in-vitro ADAARM O=C([O-])Cc1ccn(C2CCCC2)n1 72209572 169343636 /nfs/dbraw/zinc/34/36/36/169343636.db2.gz ITFIWHOJXJIEBU-UHFFFAOYSA-N -1 0 194.234 1.625 50 0 ADAARM O=C([O-])Cc1cccc(C2CCC2)n1 409419102 169343638 /nfs/dbraw/zinc/34/36/38/169343638.db2.gz UMGMILNHNMOUOR-UHFFFAOYSA-N -1 0 191.230 1.976 50 0 ADAARM O=C([O-])Cc1cccnc1Cl 16697423 169343645 /nfs/dbraw/zinc/34/36/45/169343645.db2.gz NOASBJYTBZMVKT-UHFFFAOYSA-N -1 0 171.583 1.362 50 0 in-vitro ADAARM O=C([O-])Cc1ccc2ncccc2c1 20248330 169343656 /nfs/dbraw/zinc/34/36/56/169343656.db2.gz CFVILHFXMRQYSG-UHFFFAOYSA-N -1 0 187.198 1.862 50 0 in-vitro ADAARM O=C([O-])Cc1cccc2[nH]ccc12 15423633 169343694 /nfs/dbraw/zinc/34/36/94/169343694.db2.gz XYJNAOLVFGLFTJ-UHFFFAOYSA-N -1 0 175.187 1.795 50 0 ADAARM O=C([O-])Cc1ccc2c(c1)COC2 82397970 169343703 /nfs/dbraw/zinc/34/37/03/169343703.db2.gz LBKSMTNZFNZDPQ-UHFFFAOYSA-N -1 0 178.187 1.344 50 0 in-vitro ADAARM O=C([O-])Cc1ncc(Cl)cc1F 77031919 169343711 /nfs/dbraw/zinc/34/37/11/169343711.db2.gz LRZZWXBVJOCXJS-UHFFFAOYSA-N -1 0 189.573 1.501 50 0 in-vitro ADAARM O=C([O-])Cc1cccc2nsnc12 5568394 169343717 /nfs/dbraw/zinc/34/37/17/169343717.db2.gz JUOHNWGCIDUACA-UHFFFAOYSA-N -1 0 194.215 1.318 50 0 ADAARM O=C([O-])Cc1ccc2n[nH]cc2c1 31893009 169343729 /nfs/dbraw/zinc/34/37/29/169343729.db2.gz IPLQMIIYVXKZFU-UHFFFAOYSA-N -1 0 176.175 1.190 50 0 in-vitro ADAARM O=C([O-])Cc1nc2ccccc2o1 559690 169343733 /nfs/dbraw/zinc/34/37/33/169343733.db2.gz YMRAQUVISUIUNK-UHFFFAOYSA-N -1 0 177.159 1.455 50 0 in-vitro ADAARM O=C([O-])Cc1ccc2c(c1)CCCO2 11729985 169343770 /nfs/dbraw/zinc/34/37/70/169343770.db2.gz LGDANNUJLUWYSR-UHFFFAOYSA-N -1 0 192.214 1.639 50 0 in-vitro ADAARM O=C([O-])Cc1ccc2c(n1)NCCC2 2527501 169343779 /nfs/dbraw/zinc/34/37/79/169343779.db2.gz JBVUZBPRQFCHKU-UHFFFAOYSA-N -1 0 192.218 1.067 50 0 ADAARM O=C([O-])Cc1ccc2c(c1)COCC2 82389005 169343797 /nfs/dbraw/zinc/34/37/97/169343797.db2.gz MIRGTQSHXBYBJF-UHFFFAOYSA-N -1 0 192.214 1.386 50 0 ADAARM O=C([O-])Cc1cccc(Cl)c1 404330 169343799 /nfs/dbraw/zinc/34/37/99/169343799.db2.gz WFPMUFXQDKMVCO-UHFFFAOYSA-N -1 0 170.595 1.967 50 0 in-vitro ADAARM O=C([O-])Cc1nc2ccccc2[nH]1 529791 169343808 /nfs/dbraw/zinc/34/38/08/169343808.db2.gz GFTPLFVZKMIYAP-UHFFFAOYSA-N -1 0 176.175 1.190 50 0 in-vitro ADAARM O=C([O-])Cc1cccc2ncccc12 32501182 169343843 /nfs/dbraw/zinc/34/38/43/169343843.db2.gz JFWDAGJPWJVGFG-UHFFFAOYSA-N -1 0 187.198 1.862 50 0 in-vitro ADAARM O=C([O-])Cc1nc(F)c(F)cc1F 32919351 169343844 /nfs/dbraw/zinc/34/38/44/169343844.db2.gz BKXRMAATAYYXEW-UHFFFAOYSA-N -1 0 191.108 1.126 50 0 in-vitro ADAARM O=C([O-])Cc1ncc(Cl)s1 85352143 169343914 /nfs/dbraw/zinc/34/39/14/169343914.db2.gz QDYYCRCOIBLOCQ-UHFFFAOYSA-N -1 0 177.612 1.424 50 0 in-vitro ADAARM O=C([O-])Cc1ccnn1C1CCCC1 72209713 169343920 /nfs/dbraw/zinc/34/39/20/169343920.db2.gz IUTBWMYYKPBPCN-UHFFFAOYSA-N -1 0 194.234 1.625 50 0 ADAARM O=C([O-])Cc1ccccc1 388462 169343931 /nfs/dbraw/zinc/34/39/31/169343931.db2.gz WLJVXDMOQOGPHL-UHFFFAOYSA-N -1 0 136.150 1.314 50 0 endogenous,fda ADAARM O=C([O-])Cc1ccc2oncc2c1 79065493 169343935 /nfs/dbraw/zinc/34/39/35/169343935.db2.gz ULWWLMVBRAIXKX-UHFFFAOYSA-N -1 0 177.159 1.455 50 0 ADAARM O=C([O-])Cc1cccc(F)c1F 409281 169343945 /nfs/dbraw/zinc/34/39/45/169343945.db2.gz UXSQXUSJGPVOKT-UHFFFAOYSA-N -1 0 172.130 1.592 50 0 in-vitro ADAARM O=C([O-])Cc1ccsc1 334136 169343971 /nfs/dbraw/zinc/34/39/71/169343971.db2.gz RCNOGGGBSSVMAS-UHFFFAOYSA-N -1 0 142.179 1.375 50 0 ADAARM O=C([O-])Cc1ccc2c(c1)OCCO2 3750721 169343998 /nfs/dbraw/zinc/34/39/98/169343998.db2.gz BVRNERFWPQRVJB-UHFFFAOYSA-N -1 0 194.186 1.085 50 0 in-vitro ADAARM O=C([O-])Cc1ccc2ocnc2c1 5763938 169344001 /nfs/dbraw/zinc/34/40/01/169344001.db2.gz MQSRDBFTKHVMKV-UHFFFAOYSA-N -1 0 177.159 1.455 50 0 in-vitro ADAARM O=C([O-])Cc1ccc2c(c1)CCO2 4215905 169344003 /nfs/dbraw/zinc/34/40/03/169344003.db2.gz LALSYIKKTXUSLG-UHFFFAOYSA-N -1 0 178.187 1.249 50 0 biogenic,in-vitro ADAARM O=C([O-])Cc1nc(Cl)cs1 95644307 169344017 /nfs/dbraw/zinc/34/40/17/169344017.db2.gz QYWLJHJXNDAOSH-UHFFFAOYSA-N -1 0 177.612 1.424 50 0 in-vitro ADAARM O=C([O-])Cc1cccs1 157069 169344046 /nfs/dbraw/zinc/34/40/46/169344046.db2.gz SMJRBWINMFUUDS-UHFFFAOYSA-N -1 0 142.179 1.375 50 0 in-vitro ADAARM O=C([O-])Cc1cnccc1Cl 44375109 169344048 /nfs/dbraw/zinc/34/40/48/169344048.db2.gz FGGWBPOCHLTZDI-UHFFFAOYSA-N -1 0 171.583 1.362 50 0 in-vitro ADAARM O=C([O-])Cc1cccc(O)c1 395673 169344061 /nfs/dbraw/zinc/34/40/61/169344061.db2.gz FVMDYYGIDFPZAX-UHFFFAOYSA-N -1 0 152.149 1.019 50 0 endogenous,in-man ADAARM O=C([O-])Cc1ccc2c[nH]nc2c1 82868810 169344068 /nfs/dbraw/zinc/34/40/68/169344068.db2.gz JJGUMOZTDWDNCG-UHFFFAOYSA-N -1 0 176.175 1.190 50 0 in-vitro ADAARM O=C([O-])Cc1ccccc1Cl 156007 169344083 /nfs/dbraw/zinc/34/40/83/169344083.db2.gz IUJAAIZKRJJZGQ-UHFFFAOYSA-N -1 0 170.595 1.967 50 0 ADAARM O=C([O-])Cc1ccc2nccnc2c1 11567757 169344099 /nfs/dbraw/zinc/34/40/99/169344099.db2.gz NRRFVLPMUSJDJY-UHFFFAOYSA-N -1 0 188.186 1.257 50 0 in-vitro ADAARM O=C([O-])Cc1cn2cc(F)ccc2n1 36243579 169344123 /nfs/dbraw/zinc/34/41/23/169344123.db2.gz BCEIVHFHEKSKDX-UHFFFAOYSA-N -1 0 194.165 1.101 50 0 in-vitro ADAARM O=C([O-])Cc1cccc(Cl)n1 35569926 169344157 /nfs/dbraw/zinc/34/41/57/169344157.db2.gz VXIZNALVARXJBD-UHFFFAOYSA-N -1 0 171.583 1.362 50 0 in-vitro ADAARM O=C([O-])Cc1ccc2c(c1)OCO2 58276 169344160 /nfs/dbraw/zinc/34/41/60/169344160.db2.gz ODVLMCWNGKLROU-UHFFFAOYSA-N -1 0 180.159 1.042 50 0 biogenic,in-vitro ADAARM O=C([O-])Cc1ccc2ncsc2c1 31887419 169344169 /nfs/dbraw/zinc/34/41/69/169344169.db2.gz OAYOVBXHLNEPOD-UHFFFAOYSA-N -1 0 193.227 1.923 50 0 in-vitro ADAARM O=C([O-])Cc1coc2cc(O)ccc12 2647826 169344173 /nfs/dbraw/zinc/34/41/73/169344173.db2.gz ZEMXZWJZCWCPBM-UHFFFAOYSA-N -1 0 192.170 1.766 50 0 in-vitro ADAARM O=C([O-])Cc1cnc2ccccc2c1 2530088 169344175 /nfs/dbraw/zinc/34/41/75/169344175.db2.gz GQOJGBVTUSRBPQ-UHFFFAOYSA-N -1 0 187.198 1.862 50 0 in-vitro ADAARM O=C([O-])Cc1ccc2ccccc2n1 4245177 169344180 /nfs/dbraw/zinc/34/41/80/169344180.db2.gz FPDPFLYDDGYGKP-UHFFFAOYSA-N -1 0 187.198 1.862 50 0 in-vitro ADAARM O=C([O-])Cc1ccc2c(c1)CCC2 1561961 169344206 /nfs/dbraw/zinc/34/42/06/169344206.db2.gz AVLCYTRBQULWGZ-UHFFFAOYSA-N -1 0 176.215 1.802 50 0 in-vitro ADAARM O=C([O-])Cc1cccc(O)c1F 82854815 169344214 /nfs/dbraw/zinc/34/42/14/169344214.db2.gz PLTNQWSUMWOLKL-UHFFFAOYSA-N -1 0 170.139 1.158 50 0 in-vitro ADAARM O=C([O-])Cc1ccc2c(c1)NCC2 95829526 169344232 /nfs/dbraw/zinc/34/42/32/169344232.db2.gz IKILTTSBEQJIQD-UHFFFAOYSA-N -1 0 177.203 1.282 50 0 ADAARM O=C([O-])Cc1ccc2[nH]cnc2c1 11567754 169344237 /nfs/dbraw/zinc/34/42/37/169344237.db2.gz KGMCJQLLJVFPSK-UHFFFAOYSA-N -1 0 176.175 1.190 50 0 ADAARM O=C([O-])Cc1cccc(F)c1 388688 169344264 /nfs/dbraw/zinc/34/42/64/169344264.db2.gz YEAUYVGUXSZCFI-UHFFFAOYSA-N -1 0 154.140 1.453 50 0 in-vitro ADAARM O=C([O-])Cc1ccc2[nH]ccc2c1 35569691 169344276 /nfs/dbraw/zinc/34/42/76/169344276.db2.gz LNDWMQWLWGXEET-UHFFFAOYSA-N -1 0 175.187 1.795 50 0 in-vitro ADAARM O=C([O-])Cc1ccc2nsnc2c1 82893971 169344281 /nfs/dbraw/zinc/34/42/81/169344281.db2.gz FIIRDTHCKXOULS-UHFFFAOYSA-N -1 0 194.215 1.318 50 0 ADAARM O=C([O-])Cc1cccc2n[nH]cc12 66322783 169344297 /nfs/dbraw/zinc/34/42/97/169344297.db2.gz JKKMMVLTZRIYDW-UHFFFAOYSA-N -1 0 176.175 1.190 50 0 in-vitro ADAARM O=C([O-])Cc1cccc(F)c1O 98103251 169344311 /nfs/dbraw/zinc/34/43/11/169344311.db2.gz BATABRGHXNTETG-UHFFFAOYSA-N -1 0 170.139 1.158 50 0 ADAARM O=C([O-])Cc1csc(=S)[nH]1 25724234 169344315 /nfs/dbraw/zinc/34/43/15/169344315.db2.gz VKONPNAILGGMSR-UHFFFAOYSA-N -1 0 175.234 1.433 50 0 ADAARM O=C([O-])Cc1ccnc(Cl)c1 21985033 169344324 /nfs/dbraw/zinc/34/43/24/169344324.db2.gz TWVCSTSAZFQBPJ-UHFFFAOYSA-N -1 0 171.583 1.362 50 0 in-vitro ADAARM O=C([O-])Cc1cn2ccsc2n1 169615804 169344326 /nfs/dbraw/zinc/34/43/26/169344326.db2.gz FQIBVYSYFWBQHP-UHFFFAOYSA-N -1 0 182.204 1.023 50 0 ADAARM O=C([O-])Cc1cccc2cnccc12 44374134 169344330 /nfs/dbraw/zinc/34/43/30/169344330.db2.gz RECVWFAKSIWSKR-UHFFFAOYSA-N -1 0 187.198 1.862 50 0 ADAARM O=C([O-])Cc1cncc(C2CC2)c1 91362155 169344335 /nfs/dbraw/zinc/34/43/35/169344335.db2.gz VAZBAOOBFHWCCZ-UHFFFAOYSA-N -1 0 177.203 1.586 50 0 ADAARM O=C([O-])Cc1cccc2c1OCO2 75629666 169344336 /nfs/dbraw/zinc/34/43/36/169344336.db2.gz NXLXDCHSJLNMGU-UHFFFAOYSA-N -1 0 180.159 1.042 50 0 ADAARM O=C([O-])Cc1n[nH]c2ccccc12 14988209 169344338 /nfs/dbraw/zinc/34/43/38/169344338.db2.gz JEEDFPVACIKHEU-UHFFFAOYSA-N -1 0 176.175 1.190 50 0 in-vitro ADAARM O=C([O-])Cc1csc(C2CC2)n1 19408311 169344341 /nfs/dbraw/zinc/34/43/41/169344341.db2.gz IQEZNAHGWNRZSJ-UHFFFAOYSA-N -1 0 183.232 1.648 50 0 ADAARM O=C([O-])Cc1ccc2cnccc2c1 44375034 169344343 /nfs/dbraw/zinc/34/43/43/169344343.db2.gz QBBKZWYMVFEWSI-UHFFFAOYSA-N -1 0 187.198 1.862 50 0 in-vitro ADAARM O=C([O-])Cc1ccccc1F 388687 169344347 /nfs/dbraw/zinc/34/43/47/169344347.db2.gz RPTRFSADOICSSK-UHFFFAOYSA-N -1 0 154.140 1.453 50 0 ADAARM O=C([O-])Cc1ccc2ncccc2n1 49588660 169344352 /nfs/dbraw/zinc/34/43/52/169344352.db2.gz PBKTZKBXPYOHLE-UHFFFAOYSA-N -1 0 188.186 1.257 50 0 ADAARM O=C([O-])Cc1ccc2ccncc2c1 66331907 169344376 /nfs/dbraw/zinc/34/43/76/169344376.db2.gz AZJFHYRZQJSTGS-UHFFFAOYSA-N -1 0 187.198 1.862 50 0 ADAARM O=C([O-])Cc1[nH]nc2ccc(F)cc12 82893756 169344385 /nfs/dbraw/zinc/34/43/85/169344385.db2.gz MILWWVRZISGHQU-UHFFFAOYSA-N -1 0 194.165 1.329 50 0 in-vitro ADAARM O=C([O-])Cc1ccc2c(c1)OCC2 39017680 169344402 /nfs/dbraw/zinc/34/44/02/169344402.db2.gz HBAUAIPLAXNUIM-UHFFFAOYSA-N -1 0 178.187 1.249 50 0 ADAARM O=C([O-])Cc1ccc2cc[nH]c2c1 34404574 169344409 /nfs/dbraw/zinc/34/44/09/169344409.db2.gz SWFCZJVRWYZLPW-UHFFFAOYSA-N -1 0 175.187 1.795 50 0 in-vitro ADAARM O=C([O-])Cc1ccc2[nH]ccc2n1 89220946 169344412 /nfs/dbraw/zinc/34/44/12/169344412.db2.gz SZQHCGXYBZUSLE-UHFFFAOYSA-N -1 0 176.175 1.190 50 0 ADAARM O=C([O-])Cc1cncc2ccccc12 35569635 169344413 /nfs/dbraw/zinc/34/44/13/169344413.db2.gz ZGDYWQBWFDTHJW-UHFFFAOYSA-N -1 0 187.198 1.862 50 0 ADAARM O=C([O-])Cc1ccncc1Cl 44376191 169344434 /nfs/dbraw/zinc/34/44/34/169344434.db2.gz IMLDUEGVJQGOOV-UHFFFAOYSA-N -1 0 171.583 1.362 50 0 in-vitro ADAARM O=C([O-])Cc1csc2nccn12 33419103 169344440 /nfs/dbraw/zinc/34/44/40/169344440.db2.gz WTEXLEBNFUETJO-UHFFFAOYSA-N -1 0 182.204 1.023 50 0 ADAARM O=C([O-])Cc1cccc2cccnc12 9953666 169344441 /nfs/dbraw/zinc/34/44/41/169344441.db2.gz HXXDDZQNKIORGO-UHFFFAOYSA-N -1 0 187.198 1.862 50 0 in-vitro ADAARM O=C([O-])Cc1cccc2c1OCCO2 82387648 169344443 /nfs/dbraw/zinc/34/44/43/169344443.db2.gz DMEIBRDMHJJSKZ-UHFFFAOYSA-N -1 0 194.186 1.085 50 0 ADAARM O=C([O-])Cc1ccc2c(c1)CCOC2 82389006 169344447 /nfs/dbraw/zinc/34/44/47/169344447.db2.gz KUNHLNVWMBYHJZ-UHFFFAOYSA-N -1 0 192.214 1.386 50 0 ADAARM O=C([O-])Cn1cnc(Cl)c1Cl 2380503 169344559 /nfs/dbraw/zinc/34/45/59/169344559.db2.gz LAKBJWRGGUVXKN-UHFFFAOYSA-N -1 0 195.005 1.275 50 0 ADAARM O=C([O-])Cc1ncccc1Cl 15684463 169344568 /nfs/dbraw/zinc/34/45/68/169344568.db2.gz SAIMEUZXAQIFDD-UHFFFAOYSA-N -1 0 171.583 1.362 50 0 in-vitro ADAARM O=C([O-])NC(=O)c1ccccc1 6049215 169344580 /nfs/dbraw/zinc/34/45/80/169344580.db2.gz TWVMOBWHILUBSS-UHFFFAOYSA-N -1 0 165.148 1.094 50 0 ADAARM O=C([O-])Nc1ccccc1 13520889 169344598 /nfs/dbraw/zinc/34/45/98/169344598.db2.gz PWXJULSLLONQHY-UHFFFAOYSA-N -1 0 137.138 1.777 50 0 in-vitro ADAARM O=C([O-])Cn1ccc2cccc(F)c21 71863748 169344622 /nfs/dbraw/zinc/34/46/22/169344622.db2.gz XWRFQLMCZGCXQB-UHFFFAOYSA-N -1 0 193.177 1.865 50 0 ADAARM O=C([O-])Cn1ccc2cc(F)ccc21 8698455 169344647 /nfs/dbraw/zinc/34/46/47/169344647.db2.gz HWMIWHZKBNDAMQ-UHFFFAOYSA-N -1 0 193.177 1.865 50 0 in-vitro ADAARM O=C([O-])Cn1cnc2cc(F)ccc21 9927302 169344654 /nfs/dbraw/zinc/34/46/54/169344654.db2.gz NINQOENTZASGOH-UHFFFAOYSA-N -1 0 194.165 1.260 50 0 ADAARM O=C([O-])Cc1noc2ccc(F)cc12 75597439 169344700 /nfs/dbraw/zinc/34/47/00/169344700.db2.gz VSMUFSQKMIXFMR-UHFFFAOYSA-N -1 0 195.149 1.594 50 0 ADAARM O=C([O-])Cc1nccc2ccccc12 35569630 169344750 /nfs/dbraw/zinc/34/47/50/169344750.db2.gz CPPDVCCRUHPOSK-UHFFFAOYSA-N -1 0 187.198 1.862 50 0 ADAARM O=C([O-])Cn1cnc2cccc(F)c21 34408506 169344788 /nfs/dbraw/zinc/34/47/88/169344788.db2.gz QOTWWGPYJMHWTB-UHFFFAOYSA-N -1 0 194.165 1.260 50 0 ADAARM O=C([O-])[C@@H](CCO)c1ccccc1 1720577 169344800 /nfs/dbraw/zinc/34/48/00/169344800.db2.gz IHHCLRGIMQKYPG-VIFPVBQESA-N -1 0 180.203 1.237 50 0 in-vitro ADAARM O=C([O-])N1CCCCC1 34049579 169344836 /nfs/dbraw/zinc/34/48/36/169344836.db2.gz DNUTZBZXLPWRJG-UHFFFAOYSA-N -1 0 129.159 1.150 50 0 ADAARM O=C([O-])Cn1ccc2ccccc21 410253 169344878 /nfs/dbraw/zinc/34/48/78/169344878.db2.gz WQJFIWXYPKYBTO-UHFFFAOYSA-N -1 0 175.187 1.726 50 0 in-vitro ADAARM O=C([O-])Cn1ccc2c(F)cccc21 71863733 169344892 /nfs/dbraw/zinc/34/48/92/169344892.db2.gz YQDKXBCFCHSFTH-UHFFFAOYSA-N -1 0 193.177 1.865 50 0 ADAARM O=C([O-])Cc1nccc2ncccc12 82391507 169344912 /nfs/dbraw/zinc/34/49/12/169344912.db2.gz OCFYXWIHVZUPSU-UHFFFAOYSA-N -1 0 188.186 1.257 50 0 ADAARM O=C([O-])Cc1ncccc1C1CC1 255189122 169344960 /nfs/dbraw/zinc/34/49/60/169344960.db2.gz NWTJLGUJYFNTNT-UHFFFAOYSA-N -1 0 177.203 1.586 50 0 ADAARM O=C([O-])Cn1ccc2ccc(F)cc21 4973398 169344965 /nfs/dbraw/zinc/34/49/65/169344965.db2.gz UVPVRQIYZWPBEJ-UHFFFAOYSA-N -1 0 193.177 1.865 50 0 in-vitro ADAARM O=C([O-])Cc1nsc2ccccc12 6117753 169345018 /nfs/dbraw/zinc/34/50/18/169345018.db2.gz HWLOCGLMEHUBAQ-UHFFFAOYSA-N -1 0 193.227 1.923 50 0 ADAARM O=C([O-])NC1CCCCC1 5188780 169345081 /nfs/dbraw/zinc/34/50/81/169345081.db2.gz OQQXGCLLMDQESN-UHFFFAOYSA-N -1 0 143.186 1.587 50 0 in-vitro ADAARM O=C([O-])Cn1ncc2ccccc21 2585103 169345121 /nfs/dbraw/zinc/34/51/21/169345121.db2.gz ZNRZBEVYWWQQMN-UHFFFAOYSA-N -1 0 176.175 1.121 50 0 in-vitro ADAARM O=C([O-])Cc1ncnc2sccc12 126374776 169345142 /nfs/dbraw/zinc/34/51/42/169345142.db2.gz BXFHHVBESYCCPD-UHFFFAOYSA-N -1 0 194.215 1.318 50 0 ADAARM O=C([O-])Cc1noc2ccccc12 161692 169345190 /nfs/dbraw/zinc/34/51/90/169345190.db2.gz BVSIAYQIMUUCRW-UHFFFAOYSA-N -1 0 177.159 1.455 50 0 in-vitro ADAARM O=C([O-])Cc1noc2ccc(O)cc12 82891883 169345209 /nfs/dbraw/zinc/34/52/09/169345209.db2.gz HBALLWSUQCOFSN-UHFFFAOYSA-N -1 0 193.158 1.161 50 0 in-vitro ADAARM O=C([O-])Cn1cc2ccccc2n1 19088833 169345215 /nfs/dbraw/zinc/34/52/15/169345215.db2.gz TVIFXNAJWOGGEQ-UHFFFAOYSA-N -1 0 176.175 1.121 50 0 in-vitro ADAARM O=C([O-])Cn1cnc2ccc(F)cc21 75935283 169345307 /nfs/dbraw/zinc/34/53/07/169345307.db2.gz IOLDYXRBHGSTFP-UHFFFAOYSA-N -1 0 194.165 1.260 50 0 ADAARM O=C([O-])Cn1ccc2cccnc21 16698785 169345361 /nfs/dbraw/zinc/34/53/61/169345361.db2.gz RPYQVSLCGITEHQ-UHFFFAOYSA-N -1 0 176.175 1.121 50 0 in-vitro ADAARM O=C([O-])Cn1cnc2ccccc21 315182 169345366 /nfs/dbraw/zinc/34/53/66/169345366.db2.gz AFHSZBKDUTWXDX-UHFFFAOYSA-N -1 0 176.175 1.121 50 0 in-vitro ADAARM O=C([O-])[C@@H](O)c1ccc(F)cc1F 156987 169345561 /nfs/dbraw/zinc/34/55/61/169345561.db2.gz RRRQFGNNRJHLNV-ZETCQYMHSA-N -1 0 188.129 1.083 50 0 in-vitro ADAARM O=C([O-])[C@@H](O)c1cccc(F)c1F 2169773 169345634 /nfs/dbraw/zinc/34/56/34/169345634.db2.gz LBJOAPZLJUKPRG-ZETCQYMHSA-N -1 0 188.129 1.083 50 0 ADAARM O=C([O-])[C@@H](O)c1c(F)cccc1F 405102 169345759 /nfs/dbraw/zinc/34/57/59/169345759.db2.gz BMZWDQNFSCPFCG-ZETCQYMHSA-N -1 0 188.129 1.083 50 0 in-vitro ADAARM O=C([O-])[C@@H](O)CCc1ccccc1 4975923 169345797 /nfs/dbraw/zinc/34/57/97/169345797.db2.gz JNJCEALGCZSIGB-VIFPVBQESA-N -1 0 180.203 1.065 50 0 in-vitro ADAARM O=C([O-])[C@@H](O)c1cccc(Cl)c1 135779 169345807 /nfs/dbraw/zinc/34/58/07/169345807.db2.gz SAMVPMGKGGLIPF-ZETCQYMHSA-N -1 0 186.594 1.458 50 0 in-vitro ADAARM O=C([O-])[C@@H](O)c1cc(F)cc(F)c1 406430 169345814 /nfs/dbraw/zinc/34/58/14/169345814.db2.gz PHMLPPFFMSRWBK-ZETCQYMHSA-N -1 0 188.129 1.083 50 0 in-vitro ADAARM O=C([O-])[C@@H](F)c1ccccc1 2140957 169345824 /nfs/dbraw/zinc/34/58/24/169345824.db2.gz ATPPNMLQNZHDOG-ZETCQYMHSA-N -1 0 154.140 1.782 50 0 in-vitro ADAARM O=C([O-])[C@@H](O)CC1CCCCC1 39279400 169345892 /nfs/dbraw/zinc/34/58/92/169345892.db2.gz WMHUKKRNWMPXKB-QMMMGPOBSA-N -1 0 172.224 1.402 50 0 in-vitro ADAARM O=C([O-])[C@@H](O)c1ccc(F)c(F)c1 2169775 169345898 /nfs/dbraw/zinc/34/58/98/169345898.db2.gz BKHXODARAOCNDJ-ZETCQYMHSA-N -1 0 188.129 1.083 50 0 in-vitro ADAARM O=C([O-])[C@@H]1C=CCCC1 20198568 169345955 /nfs/dbraw/zinc/34/59/55/169345955.db2.gz YVWBQGFBSVLPIK-ZCFIWIBFSA-N -1 0 126.155 1.427 50 0 in-vitro ADAARM O=C([O-])[C@@H](O)CCCc1ccccc1 38392187 169345971 /nfs/dbraw/zinc/34/59/71/169345971.db2.gz JZWSJKRJDWHVBS-JTQLQIEISA-N -1 0 194.230 1.455 50 0 ADAARM O=C([O-])[C@@H](O)C1CCCCC1 12953970 169346076 /nfs/dbraw/zinc/34/60/76/169346076.db2.gz RRDPWAPIJGSANI-ZETCQYMHSA-N -1 0 158.197 1.012 50 0 ADAARM O=C([O-])[C@@H]1C=CCC1 5134421 169346116 /nfs/dbraw/zinc/34/61/16/169346116.db2.gz MOMBAXHNIPLMSI-RXMQYKEDSA-N -1 0 112.128 1.037 50 0 ADAARM O=C([O-])[C@@H](O)c1cc(F)ccc1F 405100 169346159 /nfs/dbraw/zinc/34/61/59/169346159.db2.gz PATKDMCCMCSATF-ZETCQYMHSA-N -1 0 188.129 1.083 50 0 in-vitro ADAARM O=C([O-])[C@@H](O)c1ccc(Cl)cc1 281398 169346199 /nfs/dbraw/zinc/34/61/99/169346199.db2.gz BWSFWXSSALIZAU-ZETCQYMHSA-N -1 0 186.594 1.458 50 0 in-vitro ADAARM O=C([O-])[C@@H]1C=Cc2ccccc2C1 6117344 169346263 /nfs/dbraw/zinc/34/62/63/169346263.db2.gz NBKWXLWDPCYIHD-SNVBAGLBSA-N -1 0 174.199 1.957 50 0 ADAARM O=C([O-])[C@@H](c1ccccn1)C1CC1 74307542 169346303 /nfs/dbraw/zinc/34/63/03/169346303.db2.gz OYMPKPMWEUJOBU-SECBINFHSA-N -1 0 177.203 1.660 50 0 ADAARM O=C([O-])[C@@H]1C=Cc2ccccc21 1691222 169346333 /nfs/dbraw/zinc/34/63/33/169346333.db2.gz KGWYICAEPBCRBL-SECBINFHSA-N -1 0 160.172 1.882 50 0 in-vitro ADAARM O=C([O-])[C@@H](O)c1ccccc1Cl 74311 169346351 /nfs/dbraw/zinc/34/63/51/169346351.db2.gz RWOLDZZTBNYTMS-ZETCQYMHSA-N -1 0 186.594 1.458 50 0 in-vitro ADAARM O=C([O-])[C@@H]1CCCC12CC2 82410319 169346526 /nfs/dbraw/zinc/34/65/26/169346526.db2.gz SXYOMNVKWOZAOA-LURJTMIESA-N -1 0 140.182 1.651 50 0 in-vitro ADAARM O=C([O-])[C@@H]1CC(c2ccccc2)=NO1 873837 169346541 /nfs/dbraw/zinc/34/65/41/169346541.db2.gz HUFSZQCZMWZMKT-VIFPVBQESA-N -1 0 191.186 1.264 50 0 in-vitro ADAARM O=C([O-])[C@@H]1CCC[C@H](F)C1 76577214 169346545 /nfs/dbraw/zinc/34/65/45/169346545.db2.gz CMCQHTSLVRCTPC-RITPCOANSA-N -1 0 146.161 1.599 50 0 ADAARM O=C([O-])[C@@H]1CCCc2scnc21 20438656 169346563 /nfs/dbraw/zinc/34/65/63/169346563.db2.gz KECBFKQVKNASAO-RXMQYKEDSA-N -1 0 183.232 1.648 50 0 ADAARM O=C([O-])[C@@H]1CC=CCC1 4202671 169346567 /nfs/dbraw/zinc/34/65/67/169346567.db2.gz VUSWCWPCANWBFG-ZCFIWIBFSA-N -1 0 126.155 1.427 50 0 in-vitro ADAARM O=C([O-])[C@@H]1CCCCS1 39065923 169346573 /nfs/dbraw/zinc/34/65/73/169346573.db2.gz ONPZMTBFHFTVIN-YFKPBYRVSA-N -1 0 146.211 1.357 50 0 in-vitro ADAARM O=C([O-])[C@@H]1CCCC1(F)F 76577945 169346579 /nfs/dbraw/zinc/34/65/79/169346579.db2.gz XSLQMFZQUKYHKR-BYPYZUCNSA-N -1 0 150.124 1.506 50 0 ADAARM O=C([O-])[C@@H]1CCC[C@@H](C(F)(F)F)N1 82385377 169346653 /nfs/dbraw/zinc/34/66/53/169346653.db2.gz JZHYKAVGVXNSTD-WHFBIAKZSA-N -1 0 197.156 1.144 50 0 ADAARM O=C([O-])[C@@H]1CCC2(CC2)C1 34189591 169346731 /nfs/dbraw/zinc/34/67/31/169346731.db2.gz IIPOHIIXHDZIAO-ZCFIWIBFSA-N -1 0 140.182 1.651 50 0 ADAARM O=C([O-])[C@@H]1CC12CCC2 6760925 169346770 /nfs/dbraw/zinc/34/67/70/169346770.db2.gz VVSCGNLRDCLHAN-YFKPBYRVSA-N -1 0 126.155 1.261 50 0 in-vitro ADAARM O=C([O-])[C@@H]1CCC[C@H]1C(F)F 82163011 169346785 /nfs/dbraw/zinc/34/67/85/169346785.db2.gz HKXJEPKUQKEYDN-RFZPGFLSSA-N -1 0 164.151 1.752 50 0 in-vitro ADAARM O=C([O-])[C@@H]1CCC(F)(F)C1 76577932 169346791 /nfs/dbraw/zinc/34/67/91/169346791.db2.gz DXLZFZGHXIZHFB-SCSAIBSYSA-N -1 0 150.124 1.506 50 0 in-vitro ADAARM O=C([O-])[C@@H]1CCCN1CC(F)(F)F 12395164 169346793 /nfs/dbraw/zinc/34/67/93/169346793.db2.gz SXGHHVIQYAFXBM-YFKPBYRVSA-N -1 0 197.156 1.098 50 0 in-vitro ADAARM O=C([O-])[C@@H]1CCCC(F)(F)C1 76594660 169346808 /nfs/dbraw/zinc/34/68/08/169346808.db2.gz GSVZSOJKYXYXAX-RXMQYKEDSA-N -1 0 164.151 1.897 50 0 in-vitro ADAARM O=C([O-])[C@@H]1CC2CCC1CC2 136483 169346816 /nfs/dbraw/zinc/34/68/16/169346816.db2.gz PNKGHXVHKCJNBW-KAVNDROISA-N -1 0 154.209 1.897 50 0 in-vitro ADAARM O=C([O-])[C@@H]1CC1(Cl)Cl 1774497 169346828 /nfs/dbraw/zinc/34/68/28/169346828.db2.gz GVGFEJPTKINGLP-REOHCLBHSA-N -1 0 154.980 1.265 50 0 in-vitro ADAARM O=C([O-])[C@@H]1CCCCC12OCCO2 1563552 169346866 /nfs/dbraw/zinc/34/68/66/169346866.db2.gz LZEGMNHPLZOKES-ZETCQYMHSA-N -1 0 186.207 1.004 50 0 in-vitro ADAARM O=C([O-])[C@@H]1CC(F)(F)C1(F)F 12506588 169346895 /nfs/dbraw/zinc/34/68/95/169346895.db2.gz YPIGSOZDUWOJQG-REOHCLBHSA-N -1 0 172.077 1.362 50 0 in-vitro ADAARM O=C([O-])[C@@H]1CCCCN1CC(F)F 37756330 169346917 /nfs/dbraw/zinc/34/69/17/169346917.db2.gz OYCWPUKRCHFAIQ-LURJTMIESA-N -1 0 193.193 1.191 50 0 in-vitro ADAARM O=C([O-])[C@@H]1CCCN1c1ccccc1 15445935 169346927 /nfs/dbraw/zinc/34/69/27/169346927.db2.gz ZZMSDLWVAMNVOD-JTQLQIEISA-N -1 0 191.230 1.740 50 0 in-vitro ADAARM O=C([O-])[C@@H]1CCCc2cc(O)ccc21 39290847 169346945 /nfs/dbraw/zinc/34/69/45/169346945.db2.gz HRGTXAMFYKFAPI-SNVBAGLBSA-N -1 0 192.214 1.897 50 0 ADAARM O=C([O-])[C@@H]1CCCc2c(O)cccc21 95829872 169346969 /nfs/dbraw/zinc/34/69/69/169346969.db2.gz YUSUVRFZZWXNTO-SECBINFHSA-N -1 0 192.214 1.897 50 0 in-vitro ADAARM O=C([O-])[C@@H]1CCCSC1 39065818 169346983 /nfs/dbraw/zinc/34/69/83/169346983.db2.gz DCMOTEAFHXHTAL-RXMQYKEDSA-N -1 0 146.211 1.214 50 0 in-vitro ADAARM O=C([O-])[C@@H]1CCC1(F)F 66354159 169347003 /nfs/dbraw/zinc/34/70/03/169347003.db2.gz CEDIFJKUTKENCU-VKHMYHEASA-N -1 0 136.097 1.116 50 0 ADAARM O=C([O-])[C@@H]1CCCc2ccccc2N1 82389650 169347026 /nfs/dbraw/zinc/34/70/26/169347026.db2.gz GEVOBHKXEWNCDY-JTQLQIEISA-N -1 0 191.230 1.888 50 0 ADAARM O=C([O-])[C@@H]1CCCc2cccnc21 83119813 169347091 /nfs/dbraw/zinc/34/70/91/169347091.db2.gz CKRJUOUVEIKEQX-MRVPVSSYSA-N -1 0 177.203 1.586 50 0 in-vitro ADAARM O=C([O-])[C@@H]1CCC[C@@H]1C(F)F 82163008 169347093 /nfs/dbraw/zinc/34/70/93/169347093.db2.gz HKXJEPKUQKEYDN-CRCLSJGQSA-N -1 0 164.151 1.752 50 0 in-vitro ADAARM O=C([O-])[C@@H]1CCCC[C@H]1n1cccn1 62757313 169347110 /nfs/dbraw/zinc/34/71/10/169347110.db2.gz KUNNGQFNJJEPBY-RKDXNWHRSA-N -1 0 194.234 1.699 50 0 ADAARM O=C([O-])[C@@H]1CCCN[C@@H]1C(F)(F)F 47845088 169347184 /nfs/dbraw/zinc/34/71/84/169347184.db2.gz PJTBXNNDKSJVTA-UHNVWZDZSA-N -1 0 197.156 1.002 50 0 ADAARM O=C([O-])[C@@H]1CCCN1c1nccs1 20282554 169347187 /nfs/dbraw/zinc/34/71/87/169347187.db2.gz XGQJFVPSDZWOII-LURJTMIESA-N -1 0 198.247 1.197 50 0 ADAARM O=C([O-])[C@@H]1CCCC[C@@H]1n1cccn1 62757314 169347191 /nfs/dbraw/zinc/34/71/91/169347191.db2.gz KUNNGQFNJJEPBY-BDAKNGLRSA-N -1 0 194.234 1.699 50 0 ADAARM O=C([O-])[C@@H]1CCCN(CC(F)F)C1 20348881 169347194 /nfs/dbraw/zinc/34/71/94/169347194.db2.gz YRZSUTLPFPVMOD-ZCFIWIBFSA-N -1 0 193.193 1.048 50 0 ADAARM O=C([O-])[C@@H]1CC12CCCC2 19087892 169347207 /nfs/dbraw/zinc/34/72/07/169347207.db2.gz XYWFMXZFOVJDHK-LURJTMIESA-N -1 0 140.182 1.651 50 0 in-vitro ADAARM O=C([O-])[C@@H]1CC1(C1CC1)C1CC1 4723014 169347221 /nfs/dbraw/zinc/34/72/21/169347221.db2.gz LAIUQHIEFSCKNI-QMMMGPOBSA-N -1 0 166.220 1.897 50 0 ADAARM O=C([O-])[C@@H]1CCC[C@H](C(F)(F)F)N1 82385379 169347223 /nfs/dbraw/zinc/34/72/23/169347223.db2.gz JZHYKAVGVXNSTD-CRCLSJGQSA-N -1 0 197.156 1.144 50 0 ADAARM O=C([O-])[C@@H]1CCC[C@@H](F)C1 76577204 169347277 /nfs/dbraw/zinc/34/72/77/169347277.db2.gz CMCQHTSLVRCTPC-PHDIDXHHSA-N -1 0 146.161 1.599 50 0 ADAARM O=C([O-])[C@@H]1CC12CCSCC2 52126711 169347303 /nfs/dbraw/zinc/34/73/03/169347303.db2.gz DVFDZHDIAOOYJD-LURJTMIESA-N -1 0 172.249 1.604 50 0 ADAARM O=C1C[C@@H](C(=O)[O-])c2ccccc2N1 6931247 169347322 /nfs/dbraw/zinc/34/73/22/169347322.db2.gz UFTLCDHPTBFVHE-SSDOTTSWSA-N -1 0 191.186 1.847 50 0 in-vitro ADAARM O=C([O-])[C@@H]1CCCCC1(F)F 76594662 169347348 /nfs/dbraw/zinc/34/73/48/169347348.db2.gz PBKMJGYFCYLGLD-YFKPBYRVSA-N -1 0 164.151 1.897 50 0 in-vitro ADAARM O=C([O-])[C@@H]1CCc2ccccc2O1 163772 169347496 /nfs/dbraw/zinc/34/74/96/169347496.db2.gz SFLFCQJQOIZMHF-VIFPVBQESA-N -1 0 178.187 1.465 50 0 in-vitro ADAARM O=C([O-])[C@H]1CC[C@H](F)CC1 100048644 169347509 /nfs/dbraw/zinc/34/75/09/169347509.db2.gz IUMDEBKXOXPBEX-OLQVQODUSA-N -1 0 146.161 1.599 50 0 in-vitro ADAARM O=C([O-])[C@@H]1CC[C@H](F)C1 76573088 169347527 /nfs/dbraw/zinc/34/75/27/169347527.db2.gz HMWIEXZISHZBTQ-UHNVWZDZSA-N -1 0 132.134 1.209 50 0 in-vitro ADAARM O=C([O-])[C@@H]1CCc2cc(O)ccc2C1 86002961 169347563 /nfs/dbraw/zinc/34/75/63/169347563.db2.gz RRYULKFLVMRGPW-SECBINFHSA-N -1 0 192.214 1.582 50 0 in-vitro ADAARM O=C([O-])[C@@H]1CCc2ccc(O)cc2C1 12649912 169347567 /nfs/dbraw/zinc/34/75/67/169347567.db2.gz DCMQTTORXXHHBL-MRVPVSSYSA-N -1 0 192.214 1.582 50 0 in-vitro ADAARM O=C([O-])[C@@H]1CCOc2c(F)cccc21 41207234 169347572 /nfs/dbraw/zinc/34/75/72/169347572.db2.gz NGVSTYVIMDWOMA-SSDOTTSWSA-N -1 0 196.177 1.776 50 0 ADAARM O=C([O-])[C@@H]1CCc2ccccc2[C@@H]1O 8317033 169347579 /nfs/dbraw/zinc/34/75/79/169347579.db2.gz VXICHYRRWIXYGD-ZJUUUORDSA-N -1 0 192.214 1.367 50 0 ADAARM O=C([O-])[C@@H]1CC[C@@H]2COCC[C@H]2C1 76628468 169347622 /nfs/dbraw/zinc/34/76/22/169347622.db2.gz DEFJLPDMTHTOKK-DJLDLDEBSA-N -1 0 184.235 1.524 50 0 ADAARM O=C([O-])[C@@H]1CC[C@H](C(F)(F)F)NC1 36855389 169347626 /nfs/dbraw/zinc/34/76/26/169347626.db2.gz DGKCYZIRPSURQY-RFZPGFLSSA-N -1 0 197.156 1.002 50 0 ADAARM O=C([O-])[C@@H]1CC[C@H]2COCC[C@H]2C1 76628473 169347628 /nfs/dbraw/zinc/34/76/28/169347628.db2.gz DEFJLPDMTHTOKK-YIZRAAEISA-N -1 0 184.235 1.524 50 0 ADAARM O=C([O-])[C@@H]1CCc2cc(F)ccc21 58519419 169347666 /nfs/dbraw/zinc/34/76/66/169347666.db2.gz AXUVBHSQWRRJSD-SECBINFHSA-N -1 0 180.178 1.940 50 0 in-vitro ADAARM O=C([O-])[C@@H]1CC[C@H]2COCC[C@@H]2C1 76628464 169347684 /nfs/dbraw/zinc/34/76/84/169347684.db2.gz DEFJLPDMTHTOKK-HLTSFMKQSA-N -1 0 184.235 1.524 50 0 ADAARM O=C([O-])[C@@H]1CCO[C@@H]1c1ccccc1 38342049 169347711 /nfs/dbraw/zinc/34/77/11/169347711.db2.gz BFRVALJPWDJRTR-NXEZZACHSA-N -1 0 192.214 1.849 50 0 ADAARM O=C([O-])[C@@H]1CC[C@@H](F)C1 76573094 169347748 /nfs/dbraw/zinc/34/77/48/169347748.db2.gz HMWIEXZISHZBTQ-RFZPGFLSSA-N -1 0 132.134 1.209 50 0 in-vitro ADAARM O=C([O-])[C@@H]1CCNc2ccccc21 20357829 169347752 /nfs/dbraw/zinc/34/77/52/169347752.db2.gz LHJKXHUFXRHBBQ-MRVPVSSYSA-N -1 0 177.203 1.670 50 0 in-vitro ADAARM O=C([O-])[C@@H]1CCNc2ccccc2C1 34381441 169347753 /nfs/dbraw/zinc/34/77/53/169347753.db2.gz KAAXUVZGXTZTEJ-SECBINFHSA-N -1 0 191.230 1.746 50 0 ADAARM O=C([O-])[C@@H]1CC[C@H]2C[C@H]2C1 76574206 169347885 /nfs/dbraw/zinc/34/78/85/169347885.db2.gz WFRDCXXZMJFGCL-XVMARJQXSA-N -1 0 140.182 1.507 50 0 ADAARM O=C([O-])[C@@H]1CCc2ccccc2C1 391945 169347933 /nfs/dbraw/zinc/34/79/33/169347933.db2.gz NTAGXJQHJQUOOA-SNVBAGLBSA-N -1 0 176.215 1.876 50 0 in-vitro ADAARM O=C([O-])[C@@H]1CCOc2ccccc21 6117439 169347936 /nfs/dbraw/zinc/34/79/36/169347936.db2.gz RGWHTTALQBHDGZ-MRVPVSSYSA-N -1 0 178.187 1.637 50 0 in-vitro ADAARM O=C([O-])[C@@H]1CCc2ccccc2N1 2527451 169347996 /nfs/dbraw/zinc/34/79/96/169347996.db2.gz OSJVTYVKQNOXPP-VIFPVBQESA-N -1 0 177.203 1.498 50 0 in-vitro ADAARM O=C([O-])[C@@H]1CCc2cc(F)ccc2O1 20357951 169348006 /nfs/dbraw/zinc/34/80/06/169348006.db2.gz ZNJANLXCXMVFFI-VIFPVBQESA-N -1 0 196.177 1.604 50 0 in-vitro ADAARM O=C([O-])[C@@H]1CCOc2ccccc2O1 71973258 169348016 /nfs/dbraw/zinc/34/80/16/169348016.db2.gz BYYFEADAQZCIGM-VIFPVBQESA-N -1 0 194.186 1.301 50 0 in-vitro ADAARM O=C([O-])[C@@H]1CCOC2(CCC2)C1 82401084 169348060 /nfs/dbraw/zinc/34/80/60/169348060.db2.gz HQXAMOGHZYMCPZ-SSDOTTSWSA-N -1 0 170.208 1.420 50 0 ADAARM O=C([O-])[C@@H]1CCc2ccc(F)cc2O1 88189331 169348091 /nfs/dbraw/zinc/34/80/91/169348091.db2.gz JYXWUWXJDMWTMS-QMMMGPOBSA-N -1 0 196.177 1.604 50 0 in-vitro ADAARM O=C([O-])[C@@H]1CCc2cccc(O)c21 107166215 169348120 /nfs/dbraw/zinc/34/81/20/169348120.db2.gz QBQLBBVEKRXFGH-SSDOTTSWSA-N -1 0 178.187 1.507 50 0 in-vitro ADAARM O=C([O-])[C@@H]1CCN(c2ccccc2)C1 20357882 169348182 /nfs/dbraw/zinc/34/81/82/169348182.db2.gz IOFLKIRLUFZCHR-SECBINFHSA-N -1 0 191.230 1.598 50 0 ADAARM O=C([O-])[C@@H]1CC[C@@H]2C[C@@H]2C1 21116838 169348186 /nfs/dbraw/zinc/34/81/86/169348186.db2.gz WFRDCXXZMJFGCL-FSDSQADBSA-N -1 0 140.182 1.507 50 0 ADAARM O=C([O-])[C@@H]1CCc2ccccc21 4723070 169348224 /nfs/dbraw/zinc/34/82/24/169348224.db2.gz JBQMFBWTKWOSQX-SECBINFHSA-N -1 0 162.188 1.801 50 0 in-vitro ADAARM O=C([O-])[C@@H]1CC[C@@H](C(F)(F)F)NC1 36855390 169348241 /nfs/dbraw/zinc/34/82/41/169348241.db2.gz DGKCYZIRPSURQY-UHNVWZDZSA-N -1 0 197.156 1.002 50 0 ADAARM O=C([O-])[C@@H]1CC[C@@H]2COCC[C@@H]2C1 76628458 169348254 /nfs/dbraw/zinc/34/82/54/169348254.db2.gz DEFJLPDMTHTOKK-IWSPIJDZSA-N -1 0 184.235 1.524 50 0 ADAARM O=C([O-])[C@@H]1CCc2c(O)cccc21 107166203 169348281 /nfs/dbraw/zinc/34/82/81/169348281.db2.gz IYEMRBDGBFYTET-MRVPVSSYSA-N -1 0 178.187 1.507 50 0 ADAARM O=C([O-])[C@@H]1CCO[C@H]1c1ccccc1 38342051 169348314 /nfs/dbraw/zinc/34/83/14/169348314.db2.gz BFRVALJPWDJRTR-ZJUUUORDSA-N -1 0 192.214 1.849 50 0 ADAARM O=C([O-])[C@@H]1C[C@@H](O)c2ccccc21 57218561 169348414 /nfs/dbraw/zinc/34/84/14/169348414.db2.gz XAZCDGLACKFUCI-RKDXNWHRSA-N -1 0 178.187 1.292 50 0 in-vitro ADAARM O=C([O-])[C@@H]1C[C@@H]1Cc1ccccc1 52126732 169348447 /nfs/dbraw/zinc/34/84/47/169348447.db2.gz NHRRSNXEZMRFKC-VHSXEESVSA-N -1 0 176.215 1.950 50 0 in-vitro ADAARM O=C([O-])[C@@H]1COC[C@@H]1c1ccccc1 210857155 169348468 /nfs/dbraw/zinc/34/84/68/169348468.db2.gz RUOOGZAGKZOJQK-NXEZZACHSA-N -1 0 192.214 1.501 50 0 ADAARM O=C([O-])[C@@H]1COc2cc(F)ccc2C1 82908505 169348508 /nfs/dbraw/zinc/34/85/08/169348508.db2.gz ZWDJJPHDKFWADW-ZETCQYMHSA-N -1 0 196.177 1.461 50 0 in-vitro ADAARM O=C([O-])[C@@H]1COC[C@H]1c1ccccc1 210857125 169348522 /nfs/dbraw/zinc/34/85/22/169348522.db2.gz RUOOGZAGKZOJQK-VHSXEESVSA-N -1 0 192.214 1.501 50 0 ADAARM O=C([O-])[C@@H]1C[C@@H]1c1ccccn1 32006138 169348530 /nfs/dbraw/zinc/34/85/30/169348530.db2.gz ZFZMEVZZAIRAHE-NKWVEPMBSA-N -1 0 163.176 1.270 50 0 in-vitro ADAARM O=C([O-])[C@@H]1CCc2ccccc2[C@H]1O 8317031 169348589 /nfs/dbraw/zinc/34/85/89/169348589.db2.gz VXICHYRRWIXYGD-NXEZZACHSA-N -1 0 192.214 1.367 50 0 ADAARM O=C([O-])[C@@H]1CSc2ccccc2O1 39643408 169348628 /nfs/dbraw/zinc/34/86/28/169348628.db2.gz ARFWVBWEKBZIMC-ZETCQYMHSA-N -1 0 196.227 1.624 50 0 in-vitro ADAARM O=C([O-])[C@@H]1CS[C@@H](c2ccoc2)N1 204968 169348632 /nfs/dbraw/zinc/34/86/32/169348632.db2.gz GHPZDMSSSJVDPO-BQBZGAKWSA-N -1 0 199.231 1.068 50 0 ADAARM O=C([O-])[C@@H]1CS[C@H](c2ccoc2)N1 204970 169348663 /nfs/dbraw/zinc/34/86/63/169348663.db2.gz GHPZDMSSSJVDPO-NKWVEPMBSA-N -1 0 199.231 1.068 50 0 ADAARM O=C([O-])[C@@H]1C[C@@H]1C1CC1 51690974 169348694 /nfs/dbraw/zinc/34/86/94/169348694.db2.gz MZCSKKFXNXGUGR-PHDIDXHHSA-N -1 0 126.155 1.117 50 0 in-vitro ADAARM O=C([O-])[C@@H]1CCc2ccoc2C1 82403200 169348838 /nfs/dbraw/zinc/34/88/38/169348838.db2.gz CQZYCHRERIVGME-SSDOTTSWSA-N -1 0 166.176 1.469 50 0 in-vitro ADAARM O=C([O-])[C@@H]1C[C@@H]1c1ccco1 20380930 169348862 /nfs/dbraw/zinc/34/88/62/169348862.db2.gz XYZJHPPIFVPLFP-NTSWFWBYSA-N -1 0 152.149 1.468 50 0 ADAARM O=C([O-])[C@@H]1C[C@@H]1c1ccccc1 270483 169348921 /nfs/dbraw/zinc/34/89/21/169348921.db2.gz AHDDRJBFJBDEPW-RKDXNWHRSA-N -1 0 162.188 1.875 50 0 in-vitro ADAARM O=C([O-])[C@@H]1C[C@@H]1C1CCCC1 51690474 169348941 /nfs/dbraw/zinc/34/89/41/169348941.db2.gz ZRBBKMRFKSYVAN-HTQZYQBOSA-N -1 0 154.209 1.897 50 0 ADAARM O=C([O-])[C@@H]1CNc2ccc(F)cc2C1 82386836 169348978 /nfs/dbraw/zinc/34/89/78/169348978.db2.gz ZTBRMAQMEWGQHX-ZETCQYMHSA-N -1 0 195.193 1.495 50 0 in-vitro ADAARM O=C([O-])[C@@H]1COc2ccc(F)cc2C1 49454898 169348999 /nfs/dbraw/zinc/34/89/99/169348999.db2.gz POJZDZQAEYSLOK-ZETCQYMHSA-N -1 0 196.177 1.461 50 0 ADAARM O=C([O-])[C@@H]1CNc2ccccc21 14984319 169349065 /nfs/dbraw/zinc/34/90/65/169349065.db2.gz RXHBTEVUVWXEBO-SSDOTTSWSA-N -1 0 163.176 1.280 50 0 in-vitro ADAARM O=C([O-])[C@@H]1C[C@@H]1c1cccc(O)c1 62494974 169349075 /nfs/dbraw/zinc/34/90/75/169349075.db2.gz LDZRHXKNIDKRBY-RKDXNWHRSA-N -1 0 178.187 1.580 50 0 ADAARM O=C([O-])[C@@H]1COc2ccccc2C1 159043 169349081 /nfs/dbraw/zinc/34/90/81/169349081.db2.gz UGAGZMGJJFSKQM-QMMMGPOBSA-N -1 0 178.187 1.322 50 0 biogenic,in-vitro ADAARM O=C([O-])[C@@H]1COc2ccccc21 68585096 169349101 /nfs/dbraw/zinc/34/91/01/169349101.db2.gz RBIFJUFOAYMXFE-SSDOTTSWSA-N -1 0 164.160 1.247 50 0 in-vitro ADAARM O=C([O-])[C@@H]1C[C@@H]1C(F)(F)F 40546691 169349146 /nfs/dbraw/zinc/34/91/46/169349146.db2.gz GSNLYQDUCHEFFQ-GBXIJSLDSA-N -1 0 154.087 1.269 50 0 ADAARM O=C([O-])[C@@H]1C[C@@H]1C1CCOCC1 52179645 169349153 /nfs/dbraw/zinc/34/91/53/169349153.db2.gz HHKACNPIXDCNTQ-HTQZYQBOSA-N -1 0 170.208 1.134 50 0 ADAARM O=C([O-])[C@@H]1C[C@@H]1c1cccnc1 32006148 169349196 /nfs/dbraw/zinc/34/91/96/169349196.db2.gz RMVMPLYFCJXMCQ-HTQZYQBOSA-N -1 0 163.176 1.270 50 0 ADAARM O=C([O-])[C@@H]1C[C@@H]1c1cccs1 20380944 169349209 /nfs/dbraw/zinc/34/92/09/169349209.db2.gz OOQRPGJTEUOBHT-NTSWFWBYSA-N -1 0 168.217 1.936 50 0 in-vitro ADAARM O=C([O-])[C@@H]1COc2cc(O)ccc2C1 12505891 169349228 /nfs/dbraw/zinc/34/92/28/169349228.db2.gz PXISEHYLCCXPQG-ZETCQYMHSA-N -1 0 194.186 1.028 50 0 in-vitro ADAARM O=C([O-])[C@@H]1CCc2cccnc21 82999504 169349232 /nfs/dbraw/zinc/34/92/32/169349232.db2.gz FAMGKQZHWCKDFM-SSDOTTSWSA-N -1 0 163.176 1.196 50 0 in-vitro ADAARM O=C([O-])[C@@H]1CSc2ccccc21 68575645 169349234 /nfs/dbraw/zinc/34/92/34/169349234.db2.gz FDHVMZWQPQMDSU-SSDOTTSWSA-N -1 0 180.228 1.961 50 0 in-vitro ADAARM O=C([O-])[C@@H]1CS[C@@H](c2ccco2)N1 138348 169349240 /nfs/dbraw/zinc/34/92/40/169349240.db2.gz VYGBVPOHBURDGB-FSPLSTOPSA-N -1 0 199.231 1.068 50 0 biogenic ADAARM O=C([O-])[C@@H]1COc2c(O)cccc2C1 20284397 169349257 /nfs/dbraw/zinc/34/92/57/169349257.db2.gz CETFDGHUCMLXAT-ZETCQYMHSA-N -1 0 194.186 1.028 50 0 ADAARM O=C([O-])[C@@H]1COc2ccc(F)cc21 59541070 169349269 /nfs/dbraw/zinc/34/92/69/169349269.db2.gz RUVNVSVZHFURDN-SSDOTTSWSA-N -1 0 182.150 1.386 50 0 ADAARM O=C([O-])[C@@H]1CNc2ccccc2C1 26899050 169349316 /nfs/dbraw/zinc/34/93/16/169349316.db2.gz INRNDFZVAKDYFY-QMMMGPOBSA-N -1 0 177.203 1.355 50 0 in-vitro ADAARM O=C([O-])[C@@H]1COc2ccc(Cl)cc21 59540950 169349320 /nfs/dbraw/zinc/34/93/20/169349320.db2.gz NDFVCSLNRIFJJR-SSDOTTSWSA-N -1 0 198.605 1.901 50 0 in-vitro ADAARM O=C([O-])[C@@H]1CS[C@H](c2ccco2)N1 138351 169349324 /nfs/dbraw/zinc/34/93/24/169349324.db2.gz VYGBVPOHBURDGB-CAHLUQPWSA-N -1 0 199.231 1.068 50 0 biogenic ADAARM O=C([O-])[C@@H]1CCc2ncccc2C1 82046501 169349353 /nfs/dbraw/zinc/34/93/53/169349353.db2.gz BNMHRKQDWDPFKU-MRVPVSSYSA-N -1 0 177.203 1.271 50 0 ADAARM O=C([O-])[C@@H]1C[C@H]1c1cccc(O)c1 62494973 169349524 /nfs/dbraw/zinc/34/95/24/169349524.db2.gz LDZRHXKNIDKRBY-DTWKUNHWSA-N -1 0 178.187 1.580 50 0 in-vitro ADAARM O=C([O-])[C@@H]1C[C@H]1c1ccccc1 270485 169349588 /nfs/dbraw/zinc/34/95/88/169349588.db2.gz AHDDRJBFJBDEPW-DTWKUNHWSA-N -1 0 162.188 1.875 50 0 in-vitro ADAARM O=C([O-])[C@@H]1C[C@@]12CCc1ccccc12 49806230 169349651 /nfs/dbraw/zinc/34/96/51/169349651.db2.gz UVOIDJPTVVIJKT-CMPLNLGQSA-N -1 0 188.226 1.975 50 0 in-vitro ADAARM O=C([O-])[C@@H]1Cc2ccc(F)cc21 98210218 169349659 /nfs/dbraw/zinc/34/96/59/169349659.db2.gz FECFIGBNSKXRJS-MRVPVSSYSA-N -1 0 166.151 1.550 50 0 in-vitro ADAARM O=C([O-])[C@@H]1Cc2ccccc21 389501 169349661 /nfs/dbraw/zinc/34/96/61/169349661.db2.gz NYOXTUZNVYEODT-MRVPVSSYSA-N -1 0 148.161 1.411 50 0 in-vitro ADAARM O=C([O-])[C@@H]1C[C@H](O)c2ccccc21 57218559 169349663 /nfs/dbraw/zinc/34/96/63/169349663.db2.gz XAZCDGLACKFUCI-BDAKNGLRSA-N -1 0 178.187 1.292 50 0 in-vitro ADAARM O=C([O-])[C@@H]1C[C@@H]2C=C[C@H]1C21CC1 86003142 169349684 /nfs/dbraw/zinc/34/96/84/169349684.db2.gz GUQRBBFSKQZSRM-XLPZGREQSA-N -1 0 164.204 1.673 50 0 ADAARM O=C([O-])[C@@H]1C[C@@H]2C[C@@H]2C1 104694338 169349688 /nfs/dbraw/zinc/34/96/88/169349688.db2.gz IEEUSWYDXDXBNK-FMCRUOTFSA-N -1 0 126.155 1.117 50 0 ADAARM O=C([O-])[C@@H]1C[C@H]1C1CCOCC1 52179643 169349707 /nfs/dbraw/zinc/34/97/07/169349707.db2.gz HHKACNPIXDCNTQ-JGVFFNPUSA-N -1 0 170.208 1.134 50 0 ADAARM O=C([O-])[C@@H]1C[C@H]1c1ccccn1 32006143 169349719 /nfs/dbraw/zinc/34/97/19/169349719.db2.gz ZFZMEVZZAIRAHE-RNFRBKRXSA-N -1 0 163.176 1.270 50 0 in-vitro ADAARM O=C([O-])[C@@H]1C[C@]12CCc1ccccc12 49806231 169349735 /nfs/dbraw/zinc/34/97/35/169349735.db2.gz UVOIDJPTVVIJKT-JQWIXIFHSA-N -1 0 188.226 1.975 50 0 in-vitro ADAARM O=C([O-])[C@@H]1C[C@H]1C1CC1 51690972 169349756 /nfs/dbraw/zinc/34/97/56/169349756.db2.gz MZCSKKFXNXGUGR-NTSWFWBYSA-N -1 0 126.155 1.117 50 0 in-vitro ADAARM O=C([O-])[C@@H]1C[C@H]1c1cccnc1 32006153 169349782 /nfs/dbraw/zinc/34/97/82/169349782.db2.gz RMVMPLYFCJXMCQ-JGVFFNPUSA-N -1 0 163.176 1.270 50 0 in-vitro ADAARM O=C([O-])[C@@H]1C[C@H]1c1ccncc1 32006163 169349785 /nfs/dbraw/zinc/34/97/85/169349785.db2.gz YFOFMIZNXREQAS-JGVFFNPUSA-N -1 0 163.176 1.270 50 0 ADAARM O=C([O-])[C@@H]1C[C@H]2CC[C@@H]1C2 545234 169349787 /nfs/dbraw/zinc/34/97/87/169349787.db2.gz JESWDXIHOJGWBP-RRKCRQDMSA-N -1 0 140.182 1.507 50 0 ADAARM O=C([O-])[C@@H]1C[C@H]1Cc1ccccc1 38949783 169349798 /nfs/dbraw/zinc/34/97/98/169349798.db2.gz NHRRSNXEZMRFKC-NXEZZACHSA-N -1 0 176.215 1.950 50 0 in-vitro ADAARM O=C([O-])[C@@H]1Cc2c(F)cccc2S1 20281463 169349813 /nfs/dbraw/zinc/34/98/13/169349813.db2.gz JEIXALQAHZPUKH-QMMMGPOBSA-N -1 0 198.218 1.927 50 0 ADAARM O=C([O-])[C@@H]1C[C@H]1c1ccsc1 37380535 169349826 /nfs/dbraw/zinc/34/98/26/169349826.db2.gz ZZCJDGURVYEFFD-NKWVEPMBSA-N -1 0 168.217 1.936 50 0 ADAARM O=C([O-])[C@@H]1C[C@H]1C1CCC1 72313247 169349842 /nfs/dbraw/zinc/34/98/42/169349842.db2.gz OAPKUMLJROYWHA-NKWVEPMBSA-N -1 0 140.182 1.507 50 0 ADAARM O=C([O-])[C@@H]1C[C@H]2C=C[C@@H]1C2 124666 169349858 /nfs/dbraw/zinc/34/98/58/169349858.db2.gz FYGUSUBEMUKACF-RRKCRQDMSA-N -1 0 138.166 1.283 50 0 ADAARM O=C([O-])[C@@H]1C[C@H]1C(F)(F)F 40546687 169349911 /nfs/dbraw/zinc/34/99/11/169349911.db2.gz GSNLYQDUCHEFFQ-PWNYCUMCSA-N -1 0 154.087 1.269 50 0 in-vitro ADAARM O=C([O-])[C@@H]1Cc2ccccc2O1 4218432 169349926 /nfs/dbraw/zinc/34/99/26/169349926.db2.gz WEVFUSSJCGAVOH-QMMMGPOBSA-N -1 0 164.160 1.075 50 0 in-vitro ADAARM O=C([O-])[C@@H]1C[C@H]2[C@@H](C1)C2(F)F 253380221 169349943 /nfs/dbraw/zinc/34/99/43/169349943.db2.gz IOQVITCQIHHDBC-ZXFHETKHSA-N -1 0 162.135 1.362 50 0 in-vitro ADAARM O=C([O-])[C@@H]1Cc2c(F)cccc2O1 75882599 169349952 /nfs/dbraw/zinc/34/99/52/169349952.db2.gz SJXVOXLFISDWIT-QMMMGPOBSA-N -1 0 182.150 1.214 50 0 ADAARM O=C([O-])[C@@H]1C[C@H]1c1ccco1 20380938 169349955 /nfs/dbraw/zinc/34/99/55/169349955.db2.gz XYZJHPPIFVPLFP-PHDIDXHHSA-N -1 0 152.149 1.468 50 0 ADAARM O=C([O-])[C@@H]1Cc2cc(Cl)ccc2O1 4218272 169349957 /nfs/dbraw/zinc/34/99/57/169349957.db2.gz DVOUUBIBLOOFKC-QMMMGPOBSA-N -1 0 198.605 1.728 50 0 in-vitro ADAARM O=C([O-])[C@@H]1Cc2cccc(Cl)c2O1 95093096 169349963 /nfs/dbraw/zinc/34/99/63/169349963.db2.gz KSSRTMJGUNWSTN-ZETCQYMHSA-N -1 0 198.605 1.728 50 0 in-vitro ADAARM O=C([O-])[C@@H]1C[C@H]1c1cccs1 20380950 169349973 /nfs/dbraw/zinc/34/99/73/169349973.db2.gz OOQRPGJTEUOBHT-PHDIDXHHSA-N -1 0 168.217 1.936 50 0 in-vitro ADAARM O=C([O-])[C@@H]1C[C@H]2C=CC[C@@H](C1)C2=O 169616306 169349981 /nfs/dbraw/zinc/34/99/81/169349981.db2.gz SMLQNVSNMBQBPC-GJMOJQLCSA-N -1 0 180.203 1.242 50 0 ADAARM O=C([O-])[C@@H]1C[C@@H]2C=C[C@H]1CC2 134760 169350022 /nfs/dbraw/zinc/35/00/22/169350022.db2.gz RZQRFJYKWMUYLB-GJMOJQLCSA-N -1 0 152.193 1.673 50 0 ADAARM O=C([O-])[C@@H]1C[C@]1(F)c1ccccc1 21989313 169350030 /nfs/dbraw/zinc/35/00/30/169350030.db2.gz ULOVTWLQHAOUKT-WPRPVWTQSA-N -1 0 180.178 1.956 50 0 in-vitro ADAARM O=C([O-])[C@@H]1C[C@H]1C(=O)c1ccccc1 477970 169350034 /nfs/dbraw/zinc/35/00/34/169350034.db2.gz LKZSGYYDOQYLNR-RKDXNWHRSA-N -1 0 190.198 1.590 50 0 in-vitro ADAARM O=C([O-])[C@@H]1Cc2cc(F)ccc2O1 20380789 169350037 /nfs/dbraw/zinc/35/00/37/169350037.db2.gz QLNKTQSTCJIKOC-QMMMGPOBSA-N -1 0 182.150 1.214 50 0 in-vitro ADAARM O=C([O-])[C@@H]1C[C@@]1(F)c1ccccc1 21989307 169350054 /nfs/dbraw/zinc/35/00/54/169350054.db2.gz ULOVTWLQHAOUKT-WCBMZHEXSA-N -1 0 180.178 1.956 50 0 in-vitro ADAARM O=C([O-])[C@@H]1Cc2ccccc2CO1 86051864 169350072 /nfs/dbraw/zinc/35/00/72/169350072.db2.gz VXXPDVSKXQEYHP-VIFPVBQESA-N -1 0 178.187 1.213 50 0 in-vitro ADAARM O=C([O-])[C@@H]1Cc2cc(Cl)ccc2N1 15635449 169350082 /nfs/dbraw/zinc/35/00/82/169350082.db2.gz FXZZXHFPSBXQKT-QMMMGPOBSA-N -1 0 197.621 1.761 50 0 ADAARM O=C([O-])[C@@H]1Cc2cccc(O)c2C1 38916314 169350087 /nfs/dbraw/zinc/35/00/87/169350087.db2.gz ZGUJNJZNTYJUCJ-SSDOTTSWSA-N -1 0 178.187 1.192 50 0 ADAARM O=C([O-])[C@@H]1Cc2ccccc2S1 9953723 169350090 /nfs/dbraw/zinc/35/00/90/169350090.db2.gz GSCAVDGYZRSZJS-QMMMGPOBSA-N -1 0 180.228 1.788 50 0 in-vitro ADAARM O=C([O-])[C@@H]1Cc2cccc(F)c2O1 71373225 169350113 /nfs/dbraw/zinc/35/01/13/169350113.db2.gz SWXYQTMGNFNTDC-ZETCQYMHSA-N -1 0 182.150 1.214 50 0 in-vitro ADAARM O=C([O-])[C@@H]1Cc2ccccc2N1 133574 169350142 /nfs/dbraw/zinc/35/01/42/169350142.db2.gz QNRXNRGSOJZINA-QMMMGPOBSA-N -1 0 163.176 1.108 50 0 biogenic,in-vitro ADAARM O=C([O-])[C@@H]1C[C@H]1C1CCCC1 51690473 169350180 /nfs/dbraw/zinc/35/01/80/169350180.db2.gz ZRBBKMRFKSYVAN-JGVFFNPUSA-N -1 0 154.209 1.897 50 0 ADAARM O=C([O-])[C@@H]1C[C@@H]2C=C[C@H]1C2 2159768 169350217 /nfs/dbraw/zinc/35/02/17/169350217.db2.gz FYGUSUBEMUKACF-DSYKOEDSSA-N -1 0 138.166 1.283 50 0 ADAARM O=C([O-])[C@@H]1O[C@@H]1c1ccccc1 488419 169350286 /nfs/dbraw/zinc/35/02/86/169350286.db2.gz HALONVPKHYIEQU-HTQZYQBOSA-N -1 0 164.160 1.211 50 0 in-vitro ADAARM O=C([O-])[C@@H]1O[C@@H]1c1ccc(Cl)cc1 34154795 169350325 /nfs/dbraw/zinc/35/03/25/169350325.db2.gz AQTUCNUJOLMJMH-HTQZYQBOSA-N -1 0 198.605 1.865 50 0 ADAARM O=C([O-])[C@@H]1OC12CCCCC2 1661334 169350342 /nfs/dbraw/zinc/35/03/42/169350342.db2.gz HERZVTMGADJIFJ-LURJTMIESA-N -1 0 156.181 1.173 50 0 ADAARM O=C([O-])[C@@H]1O[C@@H]1c1ccc(F)cc1 67801527 169350349 /nfs/dbraw/zinc/35/03/49/169350349.db2.gz ZKXDWIJRTMYYMD-HTQZYQBOSA-N -1 0 182.150 1.350 50 0 ADAARM O=C([O-])[C@@H]1O[C@@H]1c1cccc(Cl)c1 67801504 169350353 /nfs/dbraw/zinc/35/03/53/169350353.db2.gz AMZBJPAQQLQTGH-HTQZYQBOSA-N -1 0 198.605 1.865 50 0 ADAARM O=C([O-])[C@@H]1O[C@H]1c1ccccc1Cl 67801499 169350367 /nfs/dbraw/zinc/35/03/67/169350367.db2.gz RETBGSLUFMTGRB-JGVFFNPUSA-N -1 0 198.605 1.865 50 0 ADAARM O=C([O-])[C@@H]1O[C@H]1c1ccc(Cl)cc1 34154796 169350402 /nfs/dbraw/zinc/35/04/02/169350402.db2.gz AQTUCNUJOLMJMH-JGVFFNPUSA-N -1 0 198.605 1.865 50 0 ADAARM O=C([O-])[C@@H]1O[C@@H]1c1ccccc1Cl 67801498 169350410 /nfs/dbraw/zinc/35/04/10/169350410.db2.gz RETBGSLUFMTGRB-HTQZYQBOSA-N -1 0 198.605 1.865 50 0 ADAARM O=C([O-])[C@@H]1O[C@H]1c1cccc(F)c1 67801523 169350455 /nfs/dbraw/zinc/35/04/55/169350455.db2.gz HVZSTHNSMLBPRD-JGVFFNPUSA-N -1 0 182.150 1.350 50 0 ADAARM O=C([O-])[C@@H]1O[C@H]1c1cccc(Cl)c1 67801506 169350458 /nfs/dbraw/zinc/35/04/58/169350458.db2.gz AMZBJPAQQLQTGH-JGVFFNPUSA-N -1 0 198.605 1.865 50 0 ADAARM O=C([O-])[C@@H]1O[C@@H]1c1ccccc1F 67801514 169350463 /nfs/dbraw/zinc/35/04/63/169350463.db2.gz UQMHLMLOBYNQTP-HTQZYQBOSA-N -1 0 182.150 1.350 50 0 ADAARM O=C([O-])[C@@H]1O[C@@H]1c1cccc(F)c1 67801521 169350464 /nfs/dbraw/zinc/35/04/64/169350464.db2.gz HVZSTHNSMLBPRD-HTQZYQBOSA-N -1 0 182.150 1.350 50 0 ADAARM O=C([O-])[C@@H]1O[C@H]1c1ccc(F)cc1 34408724 169350474 /nfs/dbraw/zinc/35/04/74/169350474.db2.gz ZKXDWIJRTMYYMD-JGVFFNPUSA-N -1 0 182.150 1.350 50 0 ADAARM O=C([O-])[C@@H]1O[C@H]1c1ccccc1 488418 169350500 /nfs/dbraw/zinc/35/05/00/169350500.db2.gz HALONVPKHYIEQU-JGVFFNPUSA-N -1 0 164.160 1.211 50 0 in-vitro ADAARM O=C([O-])[C@@H]1O[C@H]1c1ccccc1F 67801515 169350510 /nfs/dbraw/zinc/35/05/10/169350510.db2.gz UQMHLMLOBYNQTP-JGVFFNPUSA-N -1 0 182.150 1.350 50 0 ADAARM O=C([O-])[C@@H]1OCCc2ccccc21 173741 169350513 /nfs/dbraw/zinc/35/05/13/169350513.db2.gz ZHCPCHSZBGPHCK-SECBINFHSA-N -1 0 178.187 1.385 50 0 in-vitro ADAARM O=C([O-])[C@H](O)c1cccc(F)c1F 2169774 169350627 /nfs/dbraw/zinc/35/06/27/169350627.db2.gz LBJOAPZLJUKPRG-SSDOTTSWSA-N -1 0 188.129 1.083 50 0 ADAARM O=C([O-])[C@@]12C[C@@H]3C[C@@H](C[C@@](O)(C3)C1)C2 100011818 169350634 /nfs/dbraw/zinc/35/06/34/169350634.db2.gz CJJMAWPEZKYJAP-YDRMRZIKSA-N -1 0 196.246 1.402 50 0 ADAARM O=C([O-])[C@H](O)c1c(F)cccc1F 405103 169350638 /nfs/dbraw/zinc/35/06/38/169350638.db2.gz BMZWDQNFSCPFCG-SSDOTTSWSA-N -1 0 188.129 1.083 50 0 in-vitro ADAARM O=C([O-])[C@H](O)c1ccc(F)cc1F 156988 169350641 /nfs/dbraw/zinc/35/06/41/169350641.db2.gz RRRQFGNNRJHLNV-SSDOTTSWSA-N -1 0 188.129 1.083 50 0 in-vitro ADAARM O=C([O-])[C@H](O)CCCc1ccccc1 34278782 169350706 /nfs/dbraw/zinc/35/07/06/169350706.db2.gz JZWSJKRJDWHVBS-SNVBAGLBSA-N -1 0 194.230 1.455 50 0 ADAARM O=C([O-])[C@H](O)c1ccc(F)c(F)c1 2169776 169350767 /nfs/dbraw/zinc/35/07/67/169350767.db2.gz BKHXODARAOCNDJ-SSDOTTSWSA-N -1 0 188.129 1.083 50 0 in-vitro ADAARM O=C([O-])[C@H](O)c1cc(F)cc(F)c1 406431 169350794 /nfs/dbraw/zinc/35/07/94/169350794.db2.gz PHMLPPFFMSRWBK-SSDOTTSWSA-N -1 0 188.129 1.083 50 0 in-vitro ADAARM O=C([O-])[C@H](c1ccccn1)C1CC1 74307544 169350821 /nfs/dbraw/zinc/35/08/21/169350821.db2.gz OYMPKPMWEUJOBU-VIFPVBQESA-N -1 0 177.203 1.660 50 0 ADAARM O=C([O-])[C@H](O)c1ccc(Cl)cc1 281400 169350861 /nfs/dbraw/zinc/35/08/61/169350861.db2.gz BWSFWXSSALIZAU-SSDOTTSWSA-N -1 0 186.594 1.458 50 0 in-vitro ADAARM O=C([O-])[C@H](O)c1ccccc1Cl 74313 169350949 /nfs/dbraw/zinc/35/09/49/169350949.db2.gz RWOLDZZTBNYTMS-SSDOTTSWSA-N -1 0 186.594 1.458 50 0 in-vitro ADAARM O=C([O-])[C@H](O)CCc1ccccc1 395615 169350959 /nfs/dbraw/zinc/35/09/59/169350959.db2.gz JNJCEALGCZSIGB-SECBINFHSA-N -1 0 180.203 1.065 50 0 in-vitro ADAARM O=C([O-])[C@H](F)CC1CCCC1 88157609 169351054 /nfs/dbraw/zinc/35/10/54/169351054.db2.gz SRTRWKBSNUQMLB-SSDOTTSWSA-N -1 0 160.188 1.989 50 0 ADAARM O=C([O-])[C@H](O)C1CCCCC1 12953954 169351071 /nfs/dbraw/zinc/35/10/71/169351071.db2.gz RRDPWAPIJGSANI-SSDOTTSWSA-N -1 0 158.197 1.012 50 0 ADAARM O=C([O-])[C@H](F)c1ccccc1 2140958 169351083 /nfs/dbraw/zinc/35/10/83/169351083.db2.gz ATPPNMLQNZHDOG-SSDOTTSWSA-N -1 0 154.140 1.782 50 0 in-vitro ADAARM O=C([O-])[C@H](O)c1cc(F)ccc1F 405101 169351114 /nfs/dbraw/zinc/35/11/14/169351114.db2.gz PATKDMCCMCSATF-SSDOTTSWSA-N -1 0 188.129 1.083 50 0 in-vitro ADAARM O=C([O-])[C@H](O)CC1CCCCC1 39279401 169351126 /nfs/dbraw/zinc/35/11/26/169351126.db2.gz WMHUKKRNWMPXKB-MRVPVSSYSA-N -1 0 172.224 1.402 50 0 in-vitro ADAARM O=C([O-])[C@H](O)c1cccc(Cl)c1 135782 169351178 /nfs/dbraw/zinc/35/11/78/169351178.db2.gz SAMVPMGKGGLIPF-SSDOTTSWSA-N -1 0 186.594 1.458 50 0 in-vitro ADAARM O=C([O-])[C@H](CCO)c1ccccc1 6575574 169351278 /nfs/dbraw/zinc/35/12/78/169351278.db2.gz IHHCLRGIMQKYPG-SECBINFHSA-N -1 0 180.203 1.237 50 0 in-vitro ADAARM O=C([O-])[C@H]1CCCC12CC2 82410318 169351448 /nfs/dbraw/zinc/35/14/48/169351448.db2.gz SXYOMNVKWOZAOA-ZCFIWIBFSA-N -1 0 140.182 1.651 50 0 in-vitro ADAARM O=C([O-])[C@H]1CCCSC1 39065816 169351601 /nfs/dbraw/zinc/35/16/01/169351601.db2.gz DCMOTEAFHXHTAL-YFKPBYRVSA-N -1 0 146.211 1.214 50 0 in-vitro ADAARM O=C([O-])[C@H]1CCCCS1 39065925 169351622 /nfs/dbraw/zinc/35/16/22/169351622.db2.gz ONPZMTBFHFTVIN-RXMQYKEDSA-N -1 0 146.211 1.357 50 0 in-vitro ADAARM O=C([O-])[C@H]1CC12CCCC2 19087896 169351636 /nfs/dbraw/zinc/35/16/36/169351636.db2.gz XYWFMXZFOVJDHK-ZCFIWIBFSA-N -1 0 140.182 1.651 50 0 in-vitro ADAARM O=C([O-])[C@H]1CC=CCC1 160673 169351651 /nfs/dbraw/zinc/35/16/51/169351651.db2.gz VUSWCWPCANWBFG-LURJTMIESA-N -1 0 126.155 1.427 50 0 in-vitro ADAARM O=C([O-])[C@H]1CC(c2ccccc2)=NO1 873835 169351667 /nfs/dbraw/zinc/35/16/67/169351667.db2.gz HUFSZQCZMWZMKT-SECBINFHSA-N -1 0 191.186 1.264 50 0 in-vitro ADAARM O=C([O-])[C@H]1C=CCC1 13429760 169351693 /nfs/dbraw/zinc/35/16/93/169351693.db2.gz MOMBAXHNIPLMSI-YFKPBYRVSA-N -1 0 112.128 1.037 50 0 in-vitro ADAARM O=C([O-])[C@H]1CCC[C@@H]1C(F)F 82163012 169351696 /nfs/dbraw/zinc/35/16/96/169351696.db2.gz HKXJEPKUQKEYDN-WHFBIAKZSA-N -1 0 164.151 1.752 50 0 in-vitro ADAARM O=C([O-])[C@H]1CC2CCC1CC2 136486 169351744 /nfs/dbraw/zinc/35/17/44/169351744.db2.gz PNKGHXVHKCJNBW-RRQHEKLDSA-N -1 0 154.209 1.897 50 0 in-vitro ADAARM O=C([O-])[C@H]1C=Cc2ccccc2C1 6117364 169351807 /nfs/dbraw/zinc/35/18/07/169351807.db2.gz NBKWXLWDPCYIHD-JTQLQIEISA-N -1 0 174.199 1.957 50 0 ADAARM O=C([O-])[C@H]1CC12CCC2 2525592 169351809 /nfs/dbraw/zinc/35/18/09/169351809.db2.gz VVSCGNLRDCLHAN-RXMQYKEDSA-N -1 0 126.155 1.261 50 0 in-vitro ADAARM O=C([O-])[C@H]1CCC1(F)F 66354161 169351810 /nfs/dbraw/zinc/35/18/10/169351810.db2.gz CEDIFJKUTKENCU-GSVOUGTGSA-N -1 0 136.097 1.116 50 0 ADAARM O=C([O-])[C@H]1CCC[C@@H](C(F)(F)F)N1 82385376 169351829 /nfs/dbraw/zinc/35/18/29/169351829.db2.gz JZHYKAVGVXNSTD-UHNVWZDZSA-N -1 0 197.156 1.144 50 0 ADAARM O=C([O-])[C@H]1CCCN1CC(F)(F)F 12395166 169351832 /nfs/dbraw/zinc/35/18/32/169351832.db2.gz SXGHHVIQYAFXBM-RXMQYKEDSA-N -1 0 197.156 1.098 50 0 in-vitro ADAARM O=C([O-])[C@H]1CC12CCSCC2 52126710 169351837 /nfs/dbraw/zinc/35/18/37/169351837.db2.gz DVFDZHDIAOOYJD-ZCFIWIBFSA-N -1 0 172.249 1.604 50 0 ADAARM O=C([O-])[C@H]1CCC[C@H](F)C1 76577210 169351840 /nfs/dbraw/zinc/35/18/40/169351840.db2.gz CMCQHTSLVRCTPC-WDSKDSINSA-N -1 0 146.161 1.599 50 0 ADAARM O=C([O-])[C@H]1CCCC1(F)F 76577940 169351844 /nfs/dbraw/zinc/35/18/44/169351844.db2.gz XSLQMFZQUKYHKR-SCSAIBSYSA-N -1 0 150.124 1.506 50 0 ADAARM O=C([O-])[C@H]1CCCC[C@@H]1n1cccn1 62757312 169351854 /nfs/dbraw/zinc/35/18/54/169351854.db2.gz KUNNGQFNJJEPBY-IUCAKERBSA-N -1 0 194.234 1.699 50 0 ADAARM O=C([O-])[C@H]1CCC[C@@H](F)C1 76577201 169351874 /nfs/dbraw/zinc/35/18/74/169351874.db2.gz CMCQHTSLVRCTPC-NTSWFWBYSA-N -1 0 146.161 1.599 50 0 ADAARM O=C([O-])[C@H]1CCCC(F)(F)C1 76594658 169351878 /nfs/dbraw/zinc/35/18/78/169351878.db2.gz GSVZSOJKYXYXAX-YFKPBYRVSA-N -1 0 164.151 1.897 50 0 in-vitro ADAARM O=C([O-])[C@H]1CCCCN1CC(F)F 37756331 169351904 /nfs/dbraw/zinc/35/19/04/169351904.db2.gz OYCWPUKRCHFAIQ-ZCFIWIBFSA-N -1 0 193.193 1.191 50 0 in-vitro ADAARM O=C([O-])[C@H]1CCCCC1(F)F 76594665 169351909 /nfs/dbraw/zinc/35/19/09/169351909.db2.gz PBKMJGYFCYLGLD-RXMQYKEDSA-N -1 0 164.151 1.897 50 0 in-vitro ADAARM O=C([O-])[C@H]1CC1(C1CC1)C1CC1 4723011 169351916 /nfs/dbraw/zinc/35/19/16/169351916.db2.gz LAIUQHIEFSCKNI-MRVPVSSYSA-N -1 0 166.220 1.897 50 0 ADAARM O=C1C[C@H](C(=O)[O-])c2ccccc2N1 6931439 169351977 /nfs/dbraw/zinc/35/19/77/169351977.db2.gz UFTLCDHPTBFVHE-ZETCQYMHSA-N -1 0 191.186 1.847 50 0 in-vitro ADAARM O=C([O-])[C@H]1CCC(F)(F)C1 76577936 169351991 /nfs/dbraw/zinc/35/19/91/169351991.db2.gz DXLZFZGHXIZHFB-BYPYZUCNSA-N -1 0 150.124 1.506 50 0 in-vitro ADAARM O=C([O-])[C@H]1CCCN1c1ccccc1 15445937 169352004 /nfs/dbraw/zinc/35/20/04/169352004.db2.gz ZZMSDLWVAMNVOD-SNVBAGLBSA-N -1 0 191.230 1.740 50 0 in-vitro ADAARM O=C([O-])[C@H]1CCCC[C@H]1n1cccn1 62757311 169352008 /nfs/dbraw/zinc/35/20/08/169352008.db2.gz KUNNGQFNJJEPBY-DTWKUNHWSA-N -1 0 194.234 1.699 50 0 ADAARM O=C([O-])[C@H]1CCCN1c1nccs1 20282557 169352058 /nfs/dbraw/zinc/35/20/58/169352058.db2.gz XGQJFVPSDZWOII-ZCFIWIBFSA-N -1 0 198.247 1.197 50 0 ADAARM O=C([O-])[C@H]1CCCCC12OCCO2 5385348 169352059 /nfs/dbraw/zinc/35/20/59/169352059.db2.gz LZEGMNHPLZOKES-SSDOTTSWSA-N -1 0 186.207 1.004 50 0 in-vitro ADAARM O=C([O-])[C@H]1C=CCCC1 20198566 169352080 /nfs/dbraw/zinc/35/20/80/169352080.db2.gz YVWBQGFBSVLPIK-LURJTMIESA-N -1 0 126.155 1.427 50 0 in-vitro ADAARM O=C([O-])[C@H]1CCC[N@@H+]1Cc1ccco1 8699080 169352093 /nfs/dbraw/zinc/35/20/93/169352093.db2.gz XXBKDCCAYJJCBB-SECBINFHSA-N -1 0 195.218 1.329 50 0 ADAARM O=C([O-])[C@H]1CCC2(CC2)C1 34189592 169352098 /nfs/dbraw/zinc/35/20/98/169352098.db2.gz IIPOHIIXHDZIAO-LURJTMIESA-N -1 0 140.182 1.651 50 0 ADAARM O=C([O-])[C@H]1CC1(Cl)Cl 1774498 169352190 /nfs/dbraw/zinc/35/21/90/169352190.db2.gz GVGFEJPTKINGLP-UWTATZPHSA-N -1 0 154.980 1.265 50 0 in-vitro ADAARM O=C([O-])[C@H]1CC(F)(F)C1(F)F 12506589 169352209 /nfs/dbraw/zinc/35/22/09/169352209.db2.gz YPIGSOZDUWOJQG-UWTATZPHSA-N -1 0 172.077 1.362 50 0 in-vitro ADAARM O=C([O-])[C@H]1CCC[C@H](C(F)(F)F)N1 82385378 169352221 /nfs/dbraw/zinc/35/22/21/169352221.db2.gz JZHYKAVGVXNSTD-RFZPGFLSSA-N -1 0 197.156 1.144 50 0 ADAARM O=C([O-])[C@H]1CCC[C@H]1C(F)F 82163014 169352228 /nfs/dbraw/zinc/35/22/28/169352228.db2.gz HKXJEPKUQKEYDN-UHNVWZDZSA-N -1 0 164.151 1.752 50 0 in-vitro ADAARM O=C([O-])[C@H]1C=Cc2ccccc21 2043976 169352292 /nfs/dbraw/zinc/35/22/92/169352292.db2.gz KGWYICAEPBCRBL-VIFPVBQESA-N -1 0 160.172 1.882 50 0 in-vitro ADAARM O=C([O-])[C@H]1CCCc2scnc21 20438660 169352430 /nfs/dbraw/zinc/35/24/30/169352430.db2.gz KECBFKQVKNASAO-YFKPBYRVSA-N -1 0 183.232 1.648 50 0 ADAARM O=C([O-])[C@H]1CCCc2c(O)cccc21 95829871 169352505 /nfs/dbraw/zinc/35/25/05/169352505.db2.gz YUSUVRFZZWXNTO-VIFPVBQESA-N -1 0 192.214 1.897 50 0 in-vitro ADAARM O=C([O-])[C@H]1CCCc2ccccc2N1 82389649 169352508 /nfs/dbraw/zinc/35/25/08/169352508.db2.gz GEVOBHKXEWNCDY-SNVBAGLBSA-N -1 0 191.230 1.888 50 0 ADAARM O=C([O-])[C@H]1CC[C@@H]2CCC[C@@H]21 1595393 169352539 /nfs/dbraw/zinc/35/25/39/169352539.db2.gz AMDLMIANEBVNEY-FXQIFTODSA-N -1 0 154.209 1.897 50 0 ADAARM O=C([O-])[C@H]1CC[C@@H](F)C1 76573107 169352589 /nfs/dbraw/zinc/35/25/89/169352589.db2.gz HMWIEXZISHZBTQ-CRCLSJGQSA-N -1 0 132.134 1.209 50 0 in-vitro ADAARM O=C([O-])[C@H]1CCNc2ccccc2C1 34381442 169352592 /nfs/dbraw/zinc/35/25/92/169352592.db2.gz KAAXUVZGXTZTEJ-VIFPVBQESA-N -1 0 191.230 1.746 50 0 ADAARM O=C([O-])[C@H]1CCc2cc(F)ccc21 58519413 169352605 /nfs/dbraw/zinc/35/26/05/169352605.db2.gz AXUVBHSQWRRJSD-VIFPVBQESA-N -1 0 180.178 1.940 50 0 in-vitro ADAARM O=C([O-])[C@H]1CCOc2ccccc21 6117490 169352610 /nfs/dbraw/zinc/35/26/10/169352610.db2.gz RGWHTTALQBHDGZ-QMMMGPOBSA-N -1 0 178.187 1.637 50 0 in-vitro ADAARM O=C([O-])[C@H]1CCN(c2ccccc2)C1 20357884 169352620 /nfs/dbraw/zinc/35/26/20/169352620.db2.gz IOFLKIRLUFZCHR-VIFPVBQESA-N -1 0 191.230 1.598 50 0 ADAARM O=C([O-])[C@H]1CC[C@H](F)C1 76573100 169352621 /nfs/dbraw/zinc/35/26/21/169352621.db2.gz HMWIEXZISHZBTQ-WHFBIAKZSA-N -1 0 132.134 1.209 50 0 in-vitro ADAARM O=C([O-])[C@H]1CCO[C@@H]1c1ccccc1 38342053 169352633 /nfs/dbraw/zinc/35/26/33/169352633.db2.gz BFRVALJPWDJRTR-VHSXEESVSA-N -1 0 192.214 1.849 50 0 ADAARM O=C([O-])[C@H]1CCc2ccccc2N1 2387697 169352634 /nfs/dbraw/zinc/35/26/34/169352634.db2.gz OSJVTYVKQNOXPP-SECBINFHSA-N -1 0 177.203 1.498 50 0 in-vitro ADAARM O=C([O-])[C@H]1CCO[C@H]1c1ccccc1 38342054 169352643 /nfs/dbraw/zinc/35/26/43/169352643.db2.gz BFRVALJPWDJRTR-UWVGGRQHSA-N -1 0 192.214 1.849 50 0 ADAARM O=C([O-])[C@H]1CC[C@H](C(F)(F)F)NC1 36855392 169352712 /nfs/dbraw/zinc/35/27/12/169352712.db2.gz DGKCYZIRPSURQY-CRCLSJGQSA-N -1 0 197.156 1.002 50 0 ADAARM O=C([O-])[C@H]1CC[C@@H](C(F)(F)F)NC1 36855394 169352824 /nfs/dbraw/zinc/35/28/24/169352824.db2.gz DGKCYZIRPSURQY-WHFBIAKZSA-N -1 0 197.156 1.002 50 0 ADAARM O=C([O-])[C@H]1CCCc2cc(O)ccc21 39290846 169352837 /nfs/dbraw/zinc/35/28/37/169352837.db2.gz HRGTXAMFYKFAPI-JTQLQIEISA-N -1 0 192.214 1.897 50 0 ADAARM O=C([O-])[C@H]1CCc2cc(F)ccc2O1 19616003 169352838 /nfs/dbraw/zinc/35/28/38/169352838.db2.gz ZNJANLXCXMVFFI-SECBINFHSA-N -1 0 196.177 1.604 50 0 in-vitro ADAARM O=C([O-])[C@H]1CCc2ccccc2[C@@H]1O 8317032 169352841 /nfs/dbraw/zinc/35/28/41/169352841.db2.gz VXICHYRRWIXYGD-UWVGGRQHSA-N -1 0 192.214 1.367 50 0 ADAARM O=C([O-])[C@H]1CCc2cc(O)ccc2C1 86002959 169352888 /nfs/dbraw/zinc/35/28/88/169352888.db2.gz RRYULKFLVMRGPW-VIFPVBQESA-N -1 0 192.214 1.582 50 0 in-vitro ADAARM O=C([O-])[C@H]1CCc2ccccc2[C@H]1O 8317030 169352902 /nfs/dbraw/zinc/35/29/02/169352902.db2.gz VXICHYRRWIXYGD-VHSXEESVSA-N -1 0 192.214 1.367 50 0 ADAARM O=C([O-])[C@H]1CCOc2c(F)cccc21 41207233 169352912 /nfs/dbraw/zinc/35/29/12/169352912.db2.gz NGVSTYVIMDWOMA-ZETCQYMHSA-N -1 0 196.177 1.776 50 0 ADAARM O=C([O-])[C@H]1CCCc2cccnc21 83119814 169352935 /nfs/dbraw/zinc/35/29/35/169352935.db2.gz CKRJUOUVEIKEQX-QMMMGPOBSA-N -1 0 177.203 1.586 50 0 in-vitro ADAARM O=C([O-])[C@H]1CCOC2(CCC2)C1 82401085 169352966 /nfs/dbraw/zinc/35/29/66/169352966.db2.gz HQXAMOGHZYMCPZ-ZETCQYMHSA-N -1 0 170.208 1.420 50 0 ADAARM O=C([O-])[C@H]1CCNc2ccccc21 20357831 169353007 /nfs/dbraw/zinc/35/30/07/169353007.db2.gz LHJKXHUFXRHBBQ-QMMMGPOBSA-N -1 0 177.203 1.670 50 0 in-vitro ADAARM O=C([O-])[C@H]1CCc2cccnc21 82999506 169353011 /nfs/dbraw/zinc/35/30/11/169353011.db2.gz FAMGKQZHWCKDFM-ZETCQYMHSA-N -1 0 163.176 1.196 50 0 in-vitro ADAARM O=C([O-])[C@H]1CCc2ccccc2O1 163773 169353012 /nfs/dbraw/zinc/35/30/12/169353012.db2.gz SFLFCQJQOIZMHF-SECBINFHSA-N -1 0 178.187 1.465 50 0 in-vitro ADAARM O=C([O-])[C@H]1CCc2ccc(F)cc2O1 88189332 169353032 /nfs/dbraw/zinc/35/30/32/169353032.db2.gz JYXWUWXJDMWTMS-MRVPVSSYSA-N -1 0 196.177 1.604 50 0 in-vitro ADAARM O=C([O-])[C@H]1CCc2ccoc2C1 82403199 169353035 /nfs/dbraw/zinc/35/30/35/169353035.db2.gz CQZYCHRERIVGME-ZETCQYMHSA-N -1 0 166.176 1.469 50 0 in-vitro ADAARM O=C([O-])[C@H]1CCc2ccccc21 1685758 169353060 /nfs/dbraw/zinc/35/30/60/169353060.db2.gz JBQMFBWTKWOSQX-VIFPVBQESA-N -1 0 162.188 1.801 50 0 in-vitro ADAARM O=C([O-])[C@H]1CCc2ccc(O)cc2C1 12649916 169353061 /nfs/dbraw/zinc/35/30/61/169353061.db2.gz DCMQTTORXXHHBL-QMMMGPOBSA-N -1 0 192.214 1.582 50 0 in-vitro ADAARM O=C([O-])[C@H]1CCc2ccccc2C1 391946 169353068 /nfs/dbraw/zinc/35/30/68/169353068.db2.gz NTAGXJQHJQUOOA-JTQLQIEISA-N -1 0 176.215 1.876 50 0 in-vitro ADAARM O=C([O-])[C@H]1CCc2c(O)cccc21 107166200 169353137 /nfs/dbraw/zinc/35/31/37/169353137.db2.gz IYEMRBDGBFYTET-QMMMGPOBSA-N -1 0 178.187 1.507 50 0 ADAARM O=C([O-])[C@H]1CCc2cccc(O)c21 107166218 169353139 /nfs/dbraw/zinc/35/31/39/169353139.db2.gz QBQLBBVEKRXFGH-ZETCQYMHSA-N -1 0 178.187 1.507 50 0 in-vitro ADAARM O=C([O-])[C@H]1CCOc2ccccc2O1 71973257 169353180 /nfs/dbraw/zinc/35/31/80/169353180.db2.gz BYYFEADAQZCIGM-SECBINFHSA-N -1 0 194.186 1.301 50 0 in-vitro ADAARM O=C([O-])[C@H]1COc2cc(F)ccc2C1 82908504 169353373 /nfs/dbraw/zinc/35/33/73/169353373.db2.gz ZWDJJPHDKFWADW-SSDOTTSWSA-N -1 0 196.177 1.461 50 0 in-vitro ADAARM O=C([O-])[C@H]1CS[C@H](c2ccoc2)N1 204967 169353379 /nfs/dbraw/zinc/35/33/79/169353379.db2.gz GHPZDMSSSJVDPO-RNFRBKRXSA-N -1 0 199.231 1.068 50 0 ADAARM O=C([O-])[C@H]1C[C@@H]1c1ccccn1 32006140 169353395 /nfs/dbraw/zinc/35/33/95/169353395.db2.gz ZFZMEVZZAIRAHE-BQBZGAKWSA-N -1 0 163.176 1.270 50 0 in-vitro ADAARM O=C([O-])[C@H]1C[C@@H]1C(=O)c1ccccc1 477971 169353426 /nfs/dbraw/zinc/35/34/26/169353426.db2.gz LKZSGYYDOQYLNR-IUCAKERBSA-N -1 0 190.198 1.590 50 0 in-vitro ADAARM O=C([O-])[C@H]1COc2ccc(Cl)cc21 59540951 169353481 /nfs/dbraw/zinc/35/34/81/169353481.db2.gz NDFVCSLNRIFJJR-ZETCQYMHSA-N -1 0 198.605 1.901 50 0 in-vitro ADAARM O=C([O-])[C@H]1C[C@@H]1C1CCOCC1 52179640 169353496 /nfs/dbraw/zinc/35/34/96/169353496.db2.gz HHKACNPIXDCNTQ-SFYZADRCSA-N -1 0 170.208 1.134 50 0 ADAARM O=C([O-])[C@H]1COC[C@@H]1c1ccccc1 66351430 169353520 /nfs/dbraw/zinc/35/35/20/169353520.db2.gz RUOOGZAGKZOJQK-ZJUUUORDSA-N -1 0 192.214 1.501 50 0 ADAARM O=C([O-])[C@H]1CCc2ncccc2C1 82046500 169353528 /nfs/dbraw/zinc/35/35/28/169353528.db2.gz BNMHRKQDWDPFKU-QMMMGPOBSA-N -1 0 177.203 1.271 50 0 ADAARM O=C([O-])[C@H]1C[C@@H]2C[C@@H]2C1 104694335 169353538 /nfs/dbraw/zinc/35/35/38/169353538.db2.gz IEEUSWYDXDXBNK-FPFOFBBKSA-N -1 0 126.155 1.117 50 0 in-vitro ADAARM O=C([O-])[C@H]1COc2ccc(F)cc2C1 49454900 169353540 /nfs/dbraw/zinc/35/35/40/169353540.db2.gz POJZDZQAEYSLOK-SSDOTTSWSA-N -1 0 196.177 1.461 50 0 ADAARM O=C([O-])[C@H]1C[C@@H]1c1cccs1 20380946 169353571 /nfs/dbraw/zinc/35/35/71/169353571.db2.gz OOQRPGJTEUOBHT-WDSKDSINSA-N -1 0 168.217 1.936 50 0 in-vitro ADAARM O=C([O-])[C@H]1CNc2ccccc2C1 26899054 169353600 /nfs/dbraw/zinc/35/36/00/169353600.db2.gz INRNDFZVAKDYFY-MRVPVSSYSA-N -1 0 177.203 1.355 50 0 in-vitro ADAARM O=C([O-])[C@H]1C[C@@H]1c1ccncc1 32006160 169353667 /nfs/dbraw/zinc/35/36/67/169353667.db2.gz YFOFMIZNXREQAS-SFYZADRCSA-N -1 0 163.176 1.270 50 0 ADAARM O=C([O-])[C@H]1CS[C@@H](c2ccco2)N1 138343 169353691 /nfs/dbraw/zinc/35/36/91/169353691.db2.gz VYGBVPOHBURDGB-VDTYLAMSSA-N -1 0 199.231 1.068 50 0 ADAARM O=C([O-])[C@H]1COc2c(O)cccc2C1 20284400 169353697 /nfs/dbraw/zinc/35/36/97/169353697.db2.gz CETFDGHUCMLXAT-SSDOTTSWSA-N -1 0 194.186 1.028 50 0 ADAARM O=C([O-])[C@H]1COc2ccccc2C1 159041 169353699 /nfs/dbraw/zinc/35/36/99/169353699.db2.gz UGAGZMGJJFSKQM-MRVPVSSYSA-N -1 0 178.187 1.322 50 0 biogenic,in-vitro ADAARM O=C([O-])[C@H]1CS[C@@H](c2ccoc2)N1 204966 169353779 /nfs/dbraw/zinc/35/37/79/169353779.db2.gz GHPZDMSSSJVDPO-RQJHMYQMSA-N -1 0 199.231 1.068 50 0 ADAARM O=C([O-])[C@H]1C[C@@H]1C1CCCC1 51690472 169353786 /nfs/dbraw/zinc/35/37/86/169353786.db2.gz ZRBBKMRFKSYVAN-SFYZADRCSA-N -1 0 154.209 1.897 50 0 ADAARM O=C([O-])[C@H]1C[C@@H]1Cc1ccccc1 52126731 169353810 /nfs/dbraw/zinc/35/38/10/169353810.db2.gz NHRRSNXEZMRFKC-UWVGGRQHSA-N -1 0 176.215 1.950 50 0 in-vitro ADAARM O=C([O-])[C@H]1C[C@@H]2C=C[C@H]1C2 2159770 169353822 /nfs/dbraw/zinc/35/38/22/169353822.db2.gz FYGUSUBEMUKACF-VQVTYTSYSA-N -1 0 138.166 1.283 50 0 ADAARM O=C([O-])[C@H]1CSc2ccccc2O1 39643409 169353844 /nfs/dbraw/zinc/35/38/44/169353844.db2.gz ARFWVBWEKBZIMC-SSDOTTSWSA-N -1 0 196.227 1.624 50 0 in-vitro ADAARM O=C([O-])[C@H]1C[C@@H]1c1ccc(O)cc1 62494865 169353870 /nfs/dbraw/zinc/35/38/70/169353870.db2.gz SFPUQNBJRXMDHF-BDAKNGLRSA-N -1 0 178.187 1.580 50 0 in-vitro ADAARM O=C([O-])[C@H]1CNc2ccccc21 2513751 169353903 /nfs/dbraw/zinc/35/39/03/169353903.db2.gz RXHBTEVUVWXEBO-ZETCQYMHSA-N -1 0 163.176 1.280 50 0 in-vitro ADAARM O=C([O-])[C@H]1C[C@@H]1c1ccccc1 270486 169353909 /nfs/dbraw/zinc/35/39/09/169353909.db2.gz AHDDRJBFJBDEPW-BDAKNGLRSA-N -1 0 162.188 1.875 50 0 in-vitro ADAARM O=C([O-])[C@H]1C[C@@H](O)c2ccccc21 57218562 169353914 /nfs/dbraw/zinc/35/39/14/169353914.db2.gz XAZCDGLACKFUCI-DTWKUNHWSA-N -1 0 178.187 1.292 50 0 in-vitro ADAARM O=C([O-])[C@H]1C[C@@H]2CC[C@H]1C2 2534433 169353936 /nfs/dbraw/zinc/35/39/36/169353936.db2.gz JESWDXIHOJGWBP-VQVTYTSYSA-N -1 0 140.182 1.507 50 0 ADAARM O=C([O-])[C@H]1COC[C@H]1c1ccccc1 210857091 169353951 /nfs/dbraw/zinc/35/39/51/169353951.db2.gz RUOOGZAGKZOJQK-UWVGGRQHSA-N -1 0 192.214 1.501 50 0 ADAARM O=C([O-])[C@H]1CSc2ccccc21 68575648 169353954 /nfs/dbraw/zinc/35/39/54/169353954.db2.gz FDHVMZWQPQMDSU-ZETCQYMHSA-N -1 0 180.228 1.961 50 0 in-vitro ADAARM O=C([O-])[C@H]1C[C@@H]1c1cccnc1 32006150 169353983 /nfs/dbraw/zinc/35/39/83/169353983.db2.gz RMVMPLYFCJXMCQ-SFYZADRCSA-N -1 0 163.176 1.270 50 0 ADAARM O=C([O-])[C@H]1COc2ccc(F)cc21 59541071 169354035 /nfs/dbraw/zinc/35/40/35/169354035.db2.gz RUVNVSVZHFURDN-ZETCQYMHSA-N -1 0 182.150 1.386 50 0 ADAARM O=C([O-])[C@H]1C[C@@H]1c1cccc(O)c1 62494972 169354036 /nfs/dbraw/zinc/35/40/36/169354036.db2.gz LDZRHXKNIDKRBY-BDAKNGLRSA-N -1 0 178.187 1.580 50 0 ADAARM O=C([O-])[C@H]1C[C@@H]1c1ccco1 20380934 169354063 /nfs/dbraw/zinc/35/40/63/169354063.db2.gz XYZJHPPIFVPLFP-WDSKDSINSA-N -1 0 152.149 1.468 50 0 ADAARM O=C([O-])[C@H]1CS[C@H](c2ccco2)N1 138345 169354072 /nfs/dbraw/zinc/35/40/72/169354072.db2.gz VYGBVPOHBURDGB-IYSWYEEDSA-N -1 0 199.231 1.068 50 0 ADAARM O=C([O-])[C@H]1C[C@@H]1C1CC1 51690971 169354087 /nfs/dbraw/zinc/35/40/87/169354087.db2.gz MZCSKKFXNXGUGR-RITPCOANSA-N -1 0 126.155 1.117 50 0 in-vitro ADAARM O=C([O-])[C@H]1COc2cc(O)ccc2C1 12505892 169354088 /nfs/dbraw/zinc/35/40/88/169354088.db2.gz PXISEHYLCCXPQG-SSDOTTSWSA-N -1 0 194.186 1.028 50 0 in-vitro ADAARM O=C([O-])[C@H]1COc2ccccc21 68585098 169354095 /nfs/dbraw/zinc/35/40/95/169354095.db2.gz RBIFJUFOAYMXFE-ZETCQYMHSA-N -1 0 164.160 1.247 50 0 in-vitro ADAARM O=C([O-])[C@H]1C[C@@H]2C=C[C@H]1C21CC1 86003139 169354105 /nfs/dbraw/zinc/35/41/05/169354105.db2.gz GUQRBBFSKQZSRM-BIIVOSGPSA-N -1 0 164.204 1.673 50 0 ADAARM O=C([O-])[C@H]1CNc2ccc(F)cc2C1 82386837 169354107 /nfs/dbraw/zinc/35/41/07/169354107.db2.gz ZTBRMAQMEWGQHX-SSDOTTSWSA-N -1 0 195.193 1.495 50 0 in-vitro ADAARM O=C([O-])[C@H]1C[C@@H]1C(F)(F)F 40546689 169354131 /nfs/dbraw/zinc/35/41/31/169354131.db2.gz GSNLYQDUCHEFFQ-HRFVKAFMSA-N -1 0 154.087 1.269 50 0 ADAARM O=C([O-])[C@H]1OCCc2ccccc21 173744 169354296 /nfs/dbraw/zinc/35/42/96/169354296.db2.gz ZHCPCHSZBGPHCK-VIFPVBQESA-N -1 0 178.187 1.385 50 0 in-vitro ADAARM O=C([O-])[C@H]1OC12CCCCC2 4768986 169354315 /nfs/dbraw/zinc/35/43/15/169354315.db2.gz HERZVTMGADJIFJ-ZCFIWIBFSA-N -1 0 156.181 1.173 50 0 ADAARM O=C([O-])[C@H]1C[C@H]1C1CC1 51690969 169354322 /nfs/dbraw/zinc/35/43/22/169354322.db2.gz MZCSKKFXNXGUGR-WDSKDSINSA-N -1 0 126.155 1.117 50 0 in-vitro ADAARM O=C([O-])[C@H]1C[C@H](O)c2ccccc21 57218560 169354336 /nfs/dbraw/zinc/35/43/36/169354336.db2.gz XAZCDGLACKFUCI-IUCAKERBSA-N -1 0 178.187 1.292 50 0 in-vitro ADAARM O=C([O-])[C@H]1Cc2cccc(F)c2O1 71373228 169354356 /nfs/dbraw/zinc/35/43/56/169354356.db2.gz SWXYQTMGNFNTDC-SSDOTTSWSA-N -1 0 182.150 1.214 50 0 in-vitro ADAARM O=C([O-])[C@H]1Cc2cc(F)ccc2O1 20380792 169354357 /nfs/dbraw/zinc/35/43/57/169354357.db2.gz QLNKTQSTCJIKOC-MRVPVSSYSA-N -1 0 182.150 1.214 50 0 in-vitro ADAARM O=C([O-])[C@H]1Cc2cccc(O)c2C1 38916315 169354367 /nfs/dbraw/zinc/35/43/67/169354367.db2.gz ZGUJNJZNTYJUCJ-ZETCQYMHSA-N -1 0 178.187 1.192 50 0 ADAARM O=C([O-])[C@H]1C[C@H]2CC[C@@H]1C2 158084 169354368 /nfs/dbraw/zinc/35/43/68/169354368.db2.gz JESWDXIHOJGWBP-XVMARJQXSA-N -1 0 140.182 1.507 50 0 ADAARM O=C([O-])[C@H]1C[C@H]2C=C[C@@H]1C2 1297855 169354482 /nfs/dbraw/zinc/35/44/82/169354482.db2.gz FYGUSUBEMUKACF-XVMARJQXSA-N -1 0 138.166 1.283 50 0 ADAARM O=C([O-])[C@H]1Cc2cc(Cl)ccc2N1 15635451 169354495 /nfs/dbraw/zinc/35/44/95/169354495.db2.gz FXZZXHFPSBXQKT-MRVPVSSYSA-N -1 0 197.621 1.761 50 0 ADAARM O=C([O-])[C@H]1C[C@@]12CCc1ccccc12 49806228 169354497 /nfs/dbraw/zinc/35/44/97/169354497.db2.gz UVOIDJPTVVIJKT-ZYHUDNBSSA-N -1 0 188.226 1.975 50 0 in-vitro ADAARM O=C([O-])[C@H]1Cc2c(F)cccc2O1 75882598 169354534 /nfs/dbraw/zinc/35/45/34/169354534.db2.gz SJXVOXLFISDWIT-MRVPVSSYSA-N -1 0 182.150 1.214 50 0 ADAARM O=C([O-])[C@H]1C[C@H]1C1CCOCC1 52179638 169354590 /nfs/dbraw/zinc/35/45/90/169354590.db2.gz HHKACNPIXDCNTQ-YUMQZZPRSA-N -1 0 170.208 1.134 50 0 ADAARM O=C([O-])[C@H]1Cc2ccccc2S1 9953720 169354592 /nfs/dbraw/zinc/35/45/92/169354592.db2.gz GSCAVDGYZRSZJS-MRVPVSSYSA-N -1 0 180.228 1.788 50 0 in-vitro ADAARM O=C([O-])[C@H]1C[C@]1(F)c1ccccc1 21989316 169354615 /nfs/dbraw/zinc/35/46/15/169354615.db2.gz ULOVTWLQHAOUKT-SCZZXKLOSA-N -1 0 180.178 1.956 50 0 in-vitro ADAARM O=C([O-])[C@H]1Cc2c(F)cccc2S1 20281466 169354616 /nfs/dbraw/zinc/35/46/16/169354616.db2.gz JEIXALQAHZPUKH-MRVPVSSYSA-N -1 0 198.218 1.927 50 0 ADAARM O=C([O-])[C@H]1Cc2ccccc21 389502 169354629 /nfs/dbraw/zinc/35/46/29/169354629.db2.gz NYOXTUZNVYEODT-QMMMGPOBSA-N -1 0 148.161 1.411 50 0 in-vitro ADAARM O=C([O-])[C@H]1Cc2ccccc2N1 133575 169354649 /nfs/dbraw/zinc/35/46/49/169354649.db2.gz QNRXNRGSOJZINA-MRVPVSSYSA-N -1 0 163.176 1.108 50 0 in-vitro ADAARM O=C([O-])[C@H]1C[C@H]1Cc1ccccc1 52126730 169354665 /nfs/dbraw/zinc/35/46/65/169354665.db2.gz NHRRSNXEZMRFKC-ZJUUUORDSA-N -1 0 176.215 1.950 50 0 in-vitro ADAARM O=C([O-])[C@H]1Cc2ccccc2O1 4218431 169354668 /nfs/dbraw/zinc/35/46/68/169354668.db2.gz WEVFUSSJCGAVOH-MRVPVSSYSA-N -1 0 164.160 1.075 50 0 in-vitro ADAARM O=C([O-])[C@H]1Cc2ccc(F)cc21 98210219 169354669 /nfs/dbraw/zinc/35/46/69/169354669.db2.gz FECFIGBNSKXRJS-QMMMGPOBSA-N -1 0 166.151 1.550 50 0 in-vitro ADAARM O=C([O-])[C@H]1C[C@]12CCc1ccccc12 49806229 169354684 /nfs/dbraw/zinc/35/46/84/169354684.db2.gz UVOIDJPTVVIJKT-PWSUYJOCSA-N -1 0 188.226 1.975 50 0 in-vitro ADAARM O=C([O-])[C@H]1Cc2cccc(Cl)c2O1 95093097 169354710 /nfs/dbraw/zinc/35/47/10/169354710.db2.gz KSSRTMJGUNWSTN-SSDOTTSWSA-N -1 0 198.605 1.728 50 0 in-vitro ADAARM O=C([O-])[C@H]1C[C@H]1c1ccco1 20380941 169354753 /nfs/dbraw/zinc/35/47/53/169354753.db2.gz XYZJHPPIFVPLFP-RITPCOANSA-N -1 0 152.149 1.468 50 0 ADAARM O=C([O-])[C@H]1C[C@H]1c1ccccn1 32006146 169354771 /nfs/dbraw/zinc/35/47/71/169354771.db2.gz ZFZMEVZZAIRAHE-RQJHMYQMSA-N -1 0 163.176 1.270 50 0 in-vitro ADAARM O=C([O-])[C@H]1C[C@H]1c1cccnc1 32006155 169354823 /nfs/dbraw/zinc/35/48/23/169354823.db2.gz RMVMPLYFCJXMCQ-YUMQZZPRSA-N -1 0 163.176 1.270 50 0 ADAARM O=C([O-])[C@H]1C[C@H]1C1CCCC1 51690471 169354842 /nfs/dbraw/zinc/35/48/42/169354842.db2.gz ZRBBKMRFKSYVAN-YUMQZZPRSA-N -1 0 154.209 1.897 50 0 ADAARM O=C([O-])[C@H]1Cc2cc(Cl)ccc2O1 4218271 169354881 /nfs/dbraw/zinc/35/48/81/169354881.db2.gz DVOUUBIBLOOFKC-MRVPVSSYSA-N -1 0 198.605 1.728 50 0 in-vitro ADAARM O=C([O-])[C@H]1C[C@H]2[C@@H](C1)C2(F)F 261507436 169354911 /nfs/dbraw/zinc/35/49/11/169354911.db2.gz IOQVITCQIHHDBC-ZGQXEFDQSA-N -1 0 162.135 1.362 50 0 ADAARM O=C([O-])[C@H]1C[C@H]1C(F)(F)F 40546685 169354912 /nfs/dbraw/zinc/35/49/12/169354912.db2.gz GSNLYQDUCHEFFQ-STHAYSLISA-N -1 0 154.087 1.269 50 0 ADAARM O=C([O-])[C@H]1C[C@@]1(F)c1ccccc1 21989310 169354933 /nfs/dbraw/zinc/35/49/33/169354933.db2.gz ULOVTWLQHAOUKT-PSASIEDQSA-N -1 0 180.178 1.956 50 0 in-vitro ADAARM O=C([O-])[C@H]1C[C@H]1C(=O)c1ccccc1 477972 169354947 /nfs/dbraw/zinc/35/49/47/169354947.db2.gz LKZSGYYDOQYLNR-BDAKNGLRSA-N -1 0 190.198 1.590 50 0 in-vitro ADAARM O=C([O-])[C@H]1C[C@H]1c1cccc(O)c1 62494971 169354950 /nfs/dbraw/zinc/35/49/50/169354950.db2.gz LDZRHXKNIDKRBY-IUCAKERBSA-N -1 0 178.187 1.580 50 0 ADAARM O=C([O-])[C@H]1C[C@H]1c1cccs1 20380954 169354967 /nfs/dbraw/zinc/35/49/67/169354967.db2.gz OOQRPGJTEUOBHT-RITPCOANSA-N -1 0 168.217 1.936 50 0 in-vitro ADAARM O=C([O-])[C@H]1C[C@H]1c1ccccc1 155876 169354971 /nfs/dbraw/zinc/35/49/71/169354971.db2.gz AHDDRJBFJBDEPW-IUCAKERBSA-N -1 0 162.188 1.875 50 0 in-vitro ADAARM O=C([O-])[C@H]1Cc2ccccc2CO1 86051862 169355002 /nfs/dbraw/zinc/35/50/02/169355002.db2.gz VXXPDVSKXQEYHP-SECBINFHSA-N -1 0 178.187 1.213 50 0 in-vitro ADAARM O=C([O-])[C@H]1O[C@H]1c1ccccc1 488416 169355068 /nfs/dbraw/zinc/35/50/68/169355068.db2.gz HALONVPKHYIEQU-YUMQZZPRSA-N -1 0 164.160 1.211 50 0 in-vitro ADAARM O=C([O-])[C@H]1O[C@@H]1c1ccccc1Cl 67801501 169355071 /nfs/dbraw/zinc/35/50/71/169355071.db2.gz RETBGSLUFMTGRB-SFYZADRCSA-N -1 0 198.605 1.865 50 0 ADAARM O=C([O-])[C@H]1O[C@H]1c1ccc(F)cc1 67801529 169355075 /nfs/dbraw/zinc/35/50/75/169355075.db2.gz ZKXDWIJRTMYYMD-YUMQZZPRSA-N -1 0 182.150 1.350 50 0 ADAARM O=C([O-])[C@H]1O[C@H]1c1cccc(Cl)c1 67801511 169355079 /nfs/dbraw/zinc/35/50/79/169355079.db2.gz AMZBJPAQQLQTGH-YUMQZZPRSA-N -1 0 198.605 1.865 50 0 ADAARM O=C([O-])[C@H]1O[C@H]1c1ccc(Cl)cc1 34154798 169355093 /nfs/dbraw/zinc/35/50/93/169355093.db2.gz AQTUCNUJOLMJMH-YUMQZZPRSA-N -1 0 198.605 1.865 50 0 ADAARM O=C([O-])[C@H]1O[C@@H]1c1ccccc1 488417 169355096 /nfs/dbraw/zinc/35/50/96/169355096.db2.gz HALONVPKHYIEQU-SFYZADRCSA-N -1 0 164.160 1.211 50 0 in-vitro ADAARM O=C([O-])[C@H]1O[C@H]1c1ccccc1Cl 67801503 169355098 /nfs/dbraw/zinc/35/50/98/169355098.db2.gz RETBGSLUFMTGRB-YUMQZZPRSA-N -1 0 198.605 1.865 50 0 ADAARM O=C([O-])[C@H]1O[C@H]1c1ccccc1F 67801520 169355099 /nfs/dbraw/zinc/35/50/99/169355099.db2.gz UQMHLMLOBYNQTP-YUMQZZPRSA-N -1 0 182.150 1.350 50 0 ADAARM O=C([O-])[C@H]1O[C@@H]1c1cccc(Cl)c1 67801508 169355101 /nfs/dbraw/zinc/35/51/01/169355101.db2.gz AMZBJPAQQLQTGH-SFYZADRCSA-N -1 0 198.605 1.865 50 0 ADAARM O=C([O-])[C@H]1O[C@@H]1c1ccccc1F 67801516 169355106 /nfs/dbraw/zinc/35/51/06/169355106.db2.gz UQMHLMLOBYNQTP-SFYZADRCSA-N -1 0 182.150 1.350 50 0 ADAARM O=C([O-])[C@H]1O[C@H]1c1cccc(F)c1 67801526 169355115 /nfs/dbraw/zinc/35/51/15/169355115.db2.gz HVZSTHNSMLBPRD-YUMQZZPRSA-N -1 0 182.150 1.350 50 0 ADAARM O=C([O-])[C@H]1O[C@@H]1c1ccc(F)cc1 29044313 169355116 /nfs/dbraw/zinc/35/51/16/169355116.db2.gz ZKXDWIJRTMYYMD-SFYZADRCSA-N -1 0 182.150 1.350 50 0 ADAARM O=C([O-])[C@H]1O[C@@H]1c1ccc(Cl)cc1 34154797 169355121 /nfs/dbraw/zinc/35/51/21/169355121.db2.gz AQTUCNUJOLMJMH-SFYZADRCSA-N -1 0 198.605 1.865 50 0 ADAARM O=C([O-])[C@H]1O[C@@H]1c1cccc(F)c1 67801525 169355135 /nfs/dbraw/zinc/35/51/35/169355135.db2.gz HVZSTHNSMLBPRD-SFYZADRCSA-N -1 0 182.150 1.350 50 0 ADAARM O=C([O-])c1c(F)ccc2c1OCO2 90685658 169355198 /nfs/dbraw/zinc/35/51/98/169355198.db2.gz ARQDNKZNJQNGAG-UHFFFAOYSA-N -1 0 184.122 1.253 50 0 ADAARM O=C([O-])c1c(F)ccc(F)c1F 389505 169355201 /nfs/dbraw/zinc/35/52/01/169355201.db2.gz MGUPHQGQNHDGNK-UHFFFAOYSA-N -1 0 176.093 1.802 50 0 in-vitro ADAARM O=C([O-])c1c(F)cnc(F)c1F 2513201 169355212 /nfs/dbraw/zinc/35/52/12/169355212.db2.gz UKLNELOJJKZMLJ-UHFFFAOYSA-N -1 0 177.081 1.197 50 0 in-vitro ADAARM O=C([O-])c1c[nH]c2ccc(O)cc12 22011369 169355219 /nfs/dbraw/zinc/35/52/19/169355219.db2.gz RVWZUOPFHTYIEO-UHFFFAOYSA-N -1 0 177.159 1.572 50 0 in-vitro ADAARM O=C([O-])c1c[nH]c2nc(Cl)ncc12 84324469 169355221 /nfs/dbraw/zinc/35/52/21/169355221.db2.gz DCNOQQZEOOJBGQ-UHFFFAOYSA-N -1 0 197.581 1.310 50 0 in-vitro ADAARM O=C([O-])c1n[nH]cc1-c1ccncc1 34240241 169355242 /nfs/dbraw/zinc/35/52/42/169355242.db2.gz CZZVGBOCVFIZGU-UHFFFAOYSA-N -1 0 189.174 1.170 50 0 ADAARM O=C([O-])c1cnc2[nH]ccc(Cl)c1-2 19046167 169355246 /nfs/dbraw/zinc/35/52/46/169355246.db2.gz CFASASVVIOZGNK-UHFFFAOYSA-N -1 0 196.593 1.915 50 0 in-vitro ADAARM O=C([O-])c1c(Cl)cnc2[nH]ccc12 14401180 169355264 /nfs/dbraw/zinc/35/52/64/169355264.db2.gz MLXTUHYRDAIKGO-UHFFFAOYSA-N -1 0 196.593 1.915 50 0 in-vitro ADAARM O=C([O-])c1cc(-c2ccncc2)[nH]n1 4384473 169355275 /nfs/dbraw/zinc/35/52/75/169355275.db2.gz PHKNKTBPYNCTGD-UHFFFAOYSA-N -1 0 189.174 1.170 50 0 ADAARM O=C([O-])c1c[nH]c2c(Cl)ncnc12 35269949 169355280 /nfs/dbraw/zinc/35/52/80/169355280.db2.gz SYUREEKHRDWOJX-UHFFFAOYSA-N -1 0 197.581 1.310 50 0 in-vitro ADAARM O=C([O-])c1c(O)ccc(F)c1F 16158088 169355285 /nfs/dbraw/zinc/35/52/85/169355285.db2.gz XQQZVFHVBKZXBK-UHFFFAOYSA-N -1 0 174.102 1.369 50 0 in-vitro ADAARM O=C([O-])c1cc(-c2ccccn2)no1 19726651 169355317 /nfs/dbraw/zinc/35/53/17/169355317.db2.gz JXIGVERNCHIKAI-UHFFFAOYSA-N -1 0 190.158 1.435 50 0 in-vitro ADAARM O=C([O-])c1cc(-c2cccs2)[nH]n1 3880850 169355322 /nfs/dbraw/zinc/35/53/22/169355322.db2.gz DUDBNCNNJMOLCC-UHFFFAOYSA-N -1 0 194.215 1.836 50 0 in-vitro ADAARM O=C([O-])c1c[nH]c2ncnc(Cl)c12 35269901 169355325 /nfs/dbraw/zinc/35/53/25/169355325.db2.gz LRWDLEGXXQAORM-UHFFFAOYSA-N -1 0 197.581 1.310 50 0 in-vitro ADAARM O=C([O-])c1c[nH]c2nc(Cl)ccc12 35269906 169355326 /nfs/dbraw/zinc/35/53/26/169355326.db2.gz NPXFUIWZQKUEQK-UHFFFAOYSA-N -1 0 196.593 1.915 50 0 ADAARM O=C([O-])c1c(F)cc(F)c(F)c1F 2579167 169355338 /nfs/dbraw/zinc/35/53/38/169355338.db2.gz JMVKZWLEXQRABZ-UHFFFAOYSA-N -1 0 194.083 1.941 50 0 in-vitro ADAARM O=C([O-])c1c[nH]nc1-c1cccnc1 20439762 169355340 /nfs/dbraw/zinc/35/53/40/169355340.db2.gz VWYBENBMTLUDHF-UHFFFAOYSA-N -1 0 189.174 1.170 50 0 in-vitro ADAARM O=C([O-])c1cc(-c2ccncc2)no1 20439532 169355343 /nfs/dbraw/zinc/35/53/43/169355343.db2.gz NCEMWBWHXHUGKT-UHFFFAOYSA-N -1 0 190.158 1.435 50 0 ADAARM O=C([O-])c1n[nH]c2ccc(F)cc12 2513750 169355344 /nfs/dbraw/zinc/35/53/44/169355344.db2.gz XFHIMKNXBUKQNS-UHFFFAOYSA-N -1 0 180.138 1.400 50 0 in-vitro ADAARM O=C([O-])c1cc(-c2ccccn2)on1 19726652 169355381 /nfs/dbraw/zinc/35/53/81/169355381.db2.gz QFFJIQXUQHIATM-UHFFFAOYSA-N -1 0 190.158 1.435 50 0 in-vitro ADAARM O=C([O-])c1c[nH]c2ncc(Cl)cc12 39961352 169355396 /nfs/dbraw/zinc/35/53/96/169355396.db2.gz TUVOLKRSOFVJFQ-UHFFFAOYSA-N -1 0 196.593 1.915 50 0 in-vitro ADAARM O=C([O-])c1c[nH]cc1C1CC1 51690959 169355407 /nfs/dbraw/zinc/35/54/07/169355407.db2.gz FMFHNWWKATXURM-UHFFFAOYSA-N -1 0 151.165 1.590 50 0 in-vitro ADAARM O=C([O-])c1n[nH]c2cccc(F)c12 14983446 169355409 /nfs/dbraw/zinc/35/54/09/169355409.db2.gz PVBIDQDQVMTZMT-UHFFFAOYSA-N -1 0 180.138 1.400 50 0 in-vitro ADAARM O=C([O-])c1c[nH]c(=O)c2ccccc12 2508458 169355412 /nfs/dbraw/zinc/35/54/12/169355412.db2.gz IMEDZEDITFIMAK-UHFFFAOYSA-N -1 0 189.170 1.226 50 0 biogenic,in-vitro ADAARM O=C([O-])c1c(F)c(F)nc(F)c1F 2379369 169355421 /nfs/dbraw/zinc/35/54/21/169355421.db2.gz AMMDBAYDZHUEHR-UHFFFAOYSA-N -1 0 195.071 1.336 50 0 ADAARM O=C([O-])c1cc(Br)no1 1567450 169355434 /nfs/dbraw/zinc/35/54/34/169355434.db2.gz YNIMFLBFJCGBQK-UHFFFAOYSA-N -1 0 191.968 1.135 50 0 in-vitro ADAARM O=C([O-])c1cc(C2CC2)ncn1 82404393 169355466 /nfs/dbraw/zinc/35/54/66/169355466.db2.gz DDJDNPIUASSAOM-UHFFFAOYSA-N -1 0 164.164 1.052 50 0 ADAARM O=C([O-])c1c(F)ccc(F)c1O 16158101 169355475 /nfs/dbraw/zinc/35/54/75/169355475.db2.gz FZHSZDCTILICIX-UHFFFAOYSA-N -1 0 174.102 1.369 50 0 in-vitro ADAARM O=C([O-])c1c[nH]c2c(Cl)nccc12 44185345 169355479 /nfs/dbraw/zinc/35/54/79/169355479.db2.gz HMQKIZPARXCHGF-UHFFFAOYSA-N -1 0 196.593 1.915 50 0 in-vitro ADAARM O=C([O-])c1cnc2cc[nH]cc1-2 95483606 169355483 /nfs/dbraw/zinc/35/54/83/169355483.db2.gz KFXCBDIUQIOENT-UHFFFAOYSA-N -1 0 162.148 1.261 50 0 in-vitro ADAARM O=C([O-])c1c(O)cccc1F 396144 169355496 /nfs/dbraw/zinc/35/54/96/169355496.db2.gz BCEKGWWLVKXZKK-UHFFFAOYSA-N -1 0 156.112 1.230 50 0 in-vitro ADAARM O=C([O-])c1c[nH]nc1C(F)F 61630023 169355503 /nfs/dbraw/zinc/35/55/03/169355503.db2.gz IGQNDARULCASRN-UHFFFAOYSA-N -1 0 162.095 1.046 50 0 ADAARM O=C([O-])c1c[nH]c(Cl)c1 39333508 169355504 /nfs/dbraw/zinc/35/55/04/169355504.db2.gz FAFCJBVGFLUQSB-UHFFFAOYSA-N -1 0 145.545 1.366 50 0 in-vitro ADAARM O=C([O-])c1cc(-c2ccccn2)[nH]n1 2544993 169355505 /nfs/dbraw/zinc/35/55/05/169355505.db2.gz SJBWHTBPIJXUFP-UHFFFAOYSA-N -1 0 189.174 1.170 50 0 in-vitro ADAARM O=C([O-])c1cc(-c2ccoc2)[nH]n1 32628085 169355514 /nfs/dbraw/zinc/35/55/14/169355514.db2.gz QGSGAUUMYVXRLX-UHFFFAOYSA-N -1 0 178.147 1.368 50 0 in-vitro ADAARM O=C([O-])c1c(F)ccnc1Cl 72233118 169355517 /nfs/dbraw/zinc/35/55/17/169355517.db2.gz GXDFQGOVWALHAS-UHFFFAOYSA-N -1 0 175.546 1.572 50 0 ADAARM O=C([O-])c1cc(-c2cc[nH]c2)[nH]n1 71497121 169355518 /nfs/dbraw/zinc/35/55/18/169355518.db2.gz YSWDCGUXMSVFCY-UHFFFAOYSA-N -1 0 177.163 1.103 50 0 ADAARM O=C([O-])c1n[nH]c2cc(F)c(F)cc12 2547961 169355524 /nfs/dbraw/zinc/35/55/24/169355524.db2.gz NKVHNRMDLDYXKZ-UHFFFAOYSA-N -1 0 198.128 1.539 50 0 in-vitro ADAARM O=C([O-])c1cc(-c2ccc[nH]2)[nH]n1 82398519 169355526 /nfs/dbraw/zinc/35/55/26/169355526.db2.gz SIJIOTOGEWHLNZ-UHFFFAOYSA-N -1 0 177.163 1.103 50 0 ADAARM O=C([O-])c1cc(C2CCC2)[nH]n1 28824278 169355528 /nfs/dbraw/zinc/35/55/28/169355528.db2.gz VKUSZPYMCIJUJR-UHFFFAOYSA-N -1 0 166.180 1.375 50 0 in-vitro ADAARM O=C([O-])c1cc(C(F)(F)F)ccn1 12955864 169355529 /nfs/dbraw/zinc/35/55/29/169355529.db2.gz BPRWTROIQXSSOC-UHFFFAOYSA-N -1 0 191.108 1.799 50 0 in-vitro ADAARM O=C([O-])c1c[nH]c(=O)c2ccsc12 83279911 169355531 /nfs/dbraw/zinc/35/55/31/169355531.db2.gz LMNPMUXOSKNOQL-UHFFFAOYSA-N -1 0 195.199 1.288 50 0 ADAARM O=C([O-])c1cc(=O)cc(C(F)F)o1 20445786 169355533 /nfs/dbraw/zinc/35/55/33/169355533.db2.gz YDEDDZCIGHZUAK-UHFFFAOYSA-N -1 0 190.101 1.276 50 0 ADAARM O=C([O-])c1c[nH]nc1-c1ccsc1 50339345 169355540 /nfs/dbraw/zinc/35/55/40/169355540.db2.gz PMLVKFROEDWYMK-UHFFFAOYSA-N -1 0 194.215 1.836 50 0 in-vitro ADAARM O=C([O-])c1c(F)ccc2[nH]cnc12 45821089 169355546 /nfs/dbraw/zinc/35/55/46/169355546.db2.gz TZDZANYHAKEIKU-UHFFFAOYSA-N -1 0 180.138 1.400 50 0 ADAARM O=C([O-])c1n[nH]c2cc(F)ccc12 2513827 169355548 /nfs/dbraw/zinc/35/55/48/169355548.db2.gz KNPFUABTEGLQBG-UHFFFAOYSA-N -1 0 180.138 1.400 50 0 in-vitro ADAARM O=C([O-])c1c[nH]nc1-c1ccccc1 6694708 169355551 /nfs/dbraw/zinc/35/55/51/169355551.db2.gz LGTJKUYVFSBOMC-UHFFFAOYSA-N -1 0 188.186 1.775 50 0 in-vitro ADAARM O=C([O-])c1c(F)ncc(F)c1Cl 21991287 169355553 /nfs/dbraw/zinc/35/55/53/169355553.db2.gz ZMQHDJALSQTZEK-UHFFFAOYSA-N -1 0 193.536 1.711 50 0 in-vitro ADAARM O=C([O-])c1n[nH]c2ccccc12 4037058 169355563 /nfs/dbraw/zinc/35/55/63/169355563.db2.gz BHXVYTQDWMQVBI-UHFFFAOYSA-N -1 0 162.148 1.261 50 0 ADAARM O=C([O-])c1c(Cl)ccnc1F 71256027 169355573 /nfs/dbraw/zinc/35/55/73/169355573.db2.gz PJBJFVZQXPBZRC-UHFFFAOYSA-N -1 0 175.546 1.572 50 0 ADAARM O=C([O-])c1c[nH]nc1-c1ccncc1 20439765 169355576 /nfs/dbraw/zinc/35/55/76/169355576.db2.gz WIBGOIFXFBESPB-UHFFFAOYSA-N -1 0 189.174 1.170 50 0 in-vitro ADAARM O=C([O-])c1cc(CO)ccc1F 2386421 169355578 /nfs/dbraw/zinc/35/55/78/169355578.db2.gz IYKWCHKBOKMSGF-UHFFFAOYSA-N -1 0 170.139 1.016 50 0 in-vitro ADAARM O=C([O-])c1c(Cl)ccc2nccn12 78494441 169355579 /nfs/dbraw/zinc/35/55/79/169355579.db2.gz POGRWPCSRIYJKT-UHFFFAOYSA-N -1 0 196.593 1.686 50 0 in-vitro ADAARM O=C([O-])c1cc(C(F)(F)F)cnn1 253496167 169355588 /nfs/dbraw/zinc/35/55/88/169355588.db2.gz OWVCAVCZOSBFBJ-UHFFFAOYSA-N -1 0 192.096 1.194 50 0 in-vitro ADAARM O=C([O-])c1cc(-c2cccnc2)[nH]n1 4384472 169355596 /nfs/dbraw/zinc/35/55/96/169355596.db2.gz VZCDZCUPZRFWAW-UHFFFAOYSA-N -1 0 189.174 1.170 50 0 in-vitro ADAARM O=C([O-])c1cc(-c2ccncc2)on1 20444809 169355602 /nfs/dbraw/zinc/35/56/02/169355602.db2.gz HTIKJHQMKVJKCZ-UHFFFAOYSA-N -1 0 190.158 1.435 50 0 in-vitro ADAARM O=C([O-])c1c[nH]c2cnc(Cl)cc12 44185353 169355609 /nfs/dbraw/zinc/35/56/09/169355609.db2.gz AVPUJBXNXVWMSX-UHFFFAOYSA-N -1 0 196.593 1.915 50 0 in-vitro ADAARM O=C([O-])c1n[nH]c2cc(F)cc(F)c12 14984780 169355610 /nfs/dbraw/zinc/35/56/10/169355610.db2.gz HCSZUYDARDRVGC-UHFFFAOYSA-N -1 0 198.128 1.539 50 0 in-vitro ADAARM O=C([O-])c1cc(C(F)(F)F)c[nH]1 82397623 169355621 /nfs/dbraw/zinc/35/56/21/169355621.db2.gz FZLYSJNODQYBNZ-UHFFFAOYSA-N -1 0 179.097 1.732 50 0 in-vitro ADAARM O=C([O-])c1c(F)cc(O)cc1F 2243359 169355634 /nfs/dbraw/zinc/35/56/34/169355634.db2.gz NFIQGYBXSJQLSR-UHFFFAOYSA-N -1 0 174.102 1.369 50 0 ADAARM O=C([O-])c1c[nH]c2ncccc12 12955868 169355647 /nfs/dbraw/zinc/35/56/47/169355647.db2.gz KYBIRFFGAIFLPM-UHFFFAOYSA-N -1 0 162.148 1.261 50 0 in-vitro ADAARM O=C([O-])c1cc(C2CC2)on1 812771 169355661 /nfs/dbraw/zinc/35/56/61/169355661.db2.gz OWMVXHFZCCPOTD-UHFFFAOYSA-N -1 0 153.137 1.250 50 0 in-vitro ADAARM O=C([O-])c1cc(C(=O)C2CC2)c[nH]1 4014519 169355670 /nfs/dbraw/zinc/35/56/70/169355670.db2.gz VSKWTQFNEAQPHD-UHFFFAOYSA-N -1 0 179.175 1.306 50 0 ADAARM O=C([O-])c1cc(-c2ccsc2)[nH]n1 6610368 169355672 /nfs/dbraw/zinc/35/56/72/169355672.db2.gz QUKDMAFMSJBIPR-UHFFFAOYSA-N -1 0 194.215 1.836 50 0 in-vitro ADAARM O=C([O-])c1n[nH]c2cccc(Cl)c12 14983411 169355677 /nfs/dbraw/zinc/35/56/77/169355677.db2.gz NKNNSGQMRFCVRC-UHFFFAOYSA-N -1 0 196.593 1.915 50 0 in-vitro ADAARM O=C([O-])c1cc(-c2cccnc2)on1 20444805 169355679 /nfs/dbraw/zinc/35/56/79/169355679.db2.gz RAKJDFVYCYOGJO-UHFFFAOYSA-N -1 0 190.158 1.435 50 0 in-vitro ADAARM O=C([O-])c1c[nH]c(Br)c1 60280146 169355691 /nfs/dbraw/zinc/35/56/91/169355691.db2.gz DMYKYJWBQOBZGP-UHFFFAOYSA-N -1 0 189.996 1.475 50 0 in-vitro ADAARM O=C([O-])c1c(F)c(F)cc(F)c1F 226731 169355700 /nfs/dbraw/zinc/35/57/00/169355700.db2.gz KVLBXIOFJUWSJQ-UHFFFAOYSA-N -1 0 194.083 1.941 50 0 in-vivo ADAARM O=C([O-])c1c[nH]c2ccc(Cl)nc12 44713380 169355707 /nfs/dbraw/zinc/35/57/07/169355707.db2.gz TZSOQTONJMMMMC-UHFFFAOYSA-N -1 0 196.593 1.915 50 0 ADAARM O=C([O-])c1cnc2cc(Cl)[nH]cc1-2 14986200 169355708 /nfs/dbraw/zinc/35/57/08/169355708.db2.gz RMSBIZUSTXPPBW-UHFFFAOYSA-N -1 0 196.593 1.915 50 0 in-vitro ADAARM O=C([O-])c1c[nH]c2cccnc12 20596503 169355711 /nfs/dbraw/zinc/35/57/11/169355711.db2.gz VAQUJLYRUQNSEV-UHFFFAOYSA-N -1 0 162.148 1.261 50 0 in-vitro ADAARM O=C([O-])c1c(F)ccc(O)c1F 16158093 169355720 /nfs/dbraw/zinc/35/57/20/169355720.db2.gz VWIWRPLTBLVKBV-UHFFFAOYSA-N -1 0 174.102 1.369 50 0 in-vitro ADAARM O=C([O-])c1c(F)cnc2[nH]ccc12 66054188 169355726 /nfs/dbraw/zinc/35/57/26/169355726.db2.gz VMFMXSACNCIANC-UHFFFAOYSA-N -1 0 180.138 1.400 50 0 in-vitro ADAARM O=C([O-])c1c[nH]c2ncc(F)cc12 44700113 169355738 /nfs/dbraw/zinc/35/57/38/169355738.db2.gz QPXLPJIMEKHJJA-UHFFFAOYSA-N -1 0 180.138 1.400 50 0 in-vitro ADAARM O=C([O-])c1c(F)cc(F)cc1F 389658 169355741 /nfs/dbraw/zinc/35/57/41/169355741.db2.gz SJZATRRXUILGHH-UHFFFAOYSA-N -1 0 176.093 1.802 50 0 in-vitro ADAARM O=C([O-])c1cc(C(F)(F)F)on1 74302888 169355746 /nfs/dbraw/zinc/35/57/46/169355746.db2.gz GOSXXFNPBKFTNN-UHFFFAOYSA-N -1 0 181.069 1.392 50 0 in-vitro ADAARM O=C([O-])c1c(O)ccc(Cl)c1O 2510864 169355747 /nfs/dbraw/zinc/35/57/47/169355747.db2.gz DSGFVWJTKIEIDU-UHFFFAOYSA-N -1 0 188.566 1.449 50 0 in-vitro ADAARM O=C([O-])c1c[nH]cc1-c1ccncc1 1442819 169355770 /nfs/dbraw/zinc/35/57/70/169355770.db2.gz DEZPLIJUGSJTCE-UHFFFAOYSA-N -1 0 188.186 1.775 50 0 ADAARM O=C([O-])c1cc(=O)c2ccccc2o1 57734 169355776 /nfs/dbraw/zinc/35/57/76/169355776.db2.gz RVMGXWBCQGAWBR-UHFFFAOYSA-N -1 0 190.154 1.491 50 0 biogenic,world ADAARM O=C([O-])c1cc(-c2ccccc2)[nH]n1 3888534 169355781 /nfs/dbraw/zinc/35/57/81/169355781.db2.gz QBPUOAJBMXXBNU-UHFFFAOYSA-N -1 0 188.186 1.775 50 0 in-vitro ADAARM O=C([O-])c1c(Cl)cnc(F)c1F 38234990 169355783 /nfs/dbraw/zinc/35/57/83/169355783.db2.gz VGJLRTQANXKSET-UHFFFAOYSA-N -1 0 193.536 1.711 50 0 ADAARM O=C([O-])c1cc(-c2ccco2)[nH]n1 4692723 169355787 /nfs/dbraw/zinc/35/57/87/169355787.db2.gz GKPSFQIKCROJOB-UHFFFAOYSA-N -1 0 178.147 1.368 50 0 in-vitro ADAARM O=C([O-])c1cc(-n2cccc2)ccn1 2456188 169355796 /nfs/dbraw/zinc/35/57/96/169355796.db2.gz WGDPWMLPQRTMBY-UHFFFAOYSA-N -1 0 188.186 1.571 50 0 in-vitro ADAARM O=C([O-])c1cc(-c2nccs2)on1 87546390 169355800 /nfs/dbraw/zinc/35/58/00/169355800.db2.gz GJYQCDMPWRJWNG-UHFFFAOYSA-N -1 0 196.187 1.496 50 0 in-vitro ADAARM O=C([O-])c1cc(Br)co1 39189354 169355802 /nfs/dbraw/zinc/35/58/02/169355802.db2.gz QALYBHRYGIXHOF-UHFFFAOYSA-N -1 0 190.980 1.740 50 0 ADAARM O=C([O-])c1c[nH]cc1C(F)(F)F 40539597 169355806 /nfs/dbraw/zinc/35/58/06/169355806.db2.gz CFNJWBNBIDWUEN-UHFFFAOYSA-N -1 0 179.097 1.732 50 0 ADAARM O=C([O-])c1c(F)cncc1F 2540279 169355808 /nfs/dbraw/zinc/35/58/08/169355808.db2.gz DRWDDFVJHGAJTN-UHFFFAOYSA-N -1 0 159.091 1.058 50 0 in-vitro ADAARM O=C([O-])c1c(O)cccc1Cl 6091664 169355810 /nfs/dbraw/zinc/35/58/10/169355810.db2.gz QCEPIUWMXRQPIF-UHFFFAOYSA-N -1 0 172.567 1.744 50 0 in-vitro ADAARM O=C([O-])c1cc(C2CC2)no1 12958127 169355813 /nfs/dbraw/zinc/35/58/13/169355813.db2.gz IMFLJHJZORXYNB-UHFFFAOYSA-N -1 0 153.137 1.250 50 0 in-vitro ADAARM O=C([O-])c1n[nH]c2cc(Cl)ccc12 2547967 169355815 /nfs/dbraw/zinc/35/58/15/169355815.db2.gz MCGHMISXTKQRRF-UHFFFAOYSA-N -1 0 196.593 1.915 50 0 in-vitro ADAARM O=C([O-])c1c[nH]c(-c2ccccc2)n1 164985 169355817 /nfs/dbraw/zinc/35/58/17/169355817.db2.gz XCAXKZJNJCKTQH-UHFFFAOYSA-N -1 0 188.186 1.775 50 0 in-vivo ADAARM O=C([O-])c1c(Cl)ncnc1Cl 21300638 169355820 /nfs/dbraw/zinc/35/58/20/169355820.db2.gz KGBLYFGHJNGQBK-UHFFFAOYSA-N -1 0 192.989 1.482 50 0 in-vitro ADAARM O=C([O-])c1cc(C2CCCC2)[nH]n1 6565554 169355856 /nfs/dbraw/zinc/35/58/56/169355856.db2.gz MRMIARQJIAUKDJ-UHFFFAOYSA-N -1 0 180.207 1.766 50 0 ADAARM O=C([O-])c1c[nH]c2cnccc12 39223132 169355880 /nfs/dbraw/zinc/35/58/80/169355880.db2.gz UZICFJZCPFIGIJ-UHFFFAOYSA-N -1 0 162.148 1.261 50 0 in-vitro ADAARM O=C([O-])c1cc(C(F)F)[nH]n1 39058267 169355883 /nfs/dbraw/zinc/35/58/83/169355883.db2.gz SVBYGDXOBUZSTN-UHFFFAOYSA-N -1 0 162.095 1.046 50 0 ADAARM O=C([O-])c1cc(C(F)(F)F)no1 20446387 169355898 /nfs/dbraw/zinc/35/58/98/169355898.db2.gz XJNNIVRCBNOKLS-UHFFFAOYSA-N -1 0 181.069 1.392 50 0 in-vitro ADAARM O=C([O-])c1cc(C2CC2)ccn1 82404689 169355903 /nfs/dbraw/zinc/35/59/03/169355903.db2.gz WUSVGJXBHWDGGA-UHFFFAOYSA-N -1 0 163.176 1.657 50 0 ADAARM O=C([O-])c1c[nH]nc1-c1ccoc1 87290669 169355906 /nfs/dbraw/zinc/35/59/06/169355906.db2.gz OSBOYPZOISKQRA-UHFFFAOYSA-N -1 0 178.147 1.368 50 0 in-vitro ADAARM O=C([O-])c1c[nH]c2ccccc12 158741 169355907 /nfs/dbraw/zinc/35/59/07/169355907.db2.gz KMAKOBLIOCQGJP-UHFFFAOYSA-N -1 0 161.160 1.866 50 0 in-man,metabolite ADAARM O=C([O-])c1c(F)cccc1F 164540 169355910 /nfs/dbraw/zinc/35/59/10/169355910.db2.gz ONOTYLMNTZNAQZ-UHFFFAOYSA-N -1 0 158.103 1.663 50 0 ADAARM O=C([O-])c1c(F)cc(F)nc1F 85392265 169355933 /nfs/dbraw/zinc/35/59/33/169355933.db2.gz JRQKEZPTKZOROJ-UHFFFAOYSA-N -1 0 177.081 1.197 50 0 ADAARM O=C([O-])c1c[nH]c2cc(O)ccc12 80443110 169355935 /nfs/dbraw/zinc/35/59/35/169355935.db2.gz NYORHELBFKLYBG-UHFFFAOYSA-N -1 0 177.159 1.572 50 0 in-vitro ADAARM O=C([O-])c1c(F)cncc1Cl 85224666 169355938 /nfs/dbraw/zinc/35/59/38/169355938.db2.gz APKYTXKVPCYUOG-UHFFFAOYSA-N -1 0 175.546 1.572 50 0 in-vitro ADAARM O=C([O-])c1cc(C(F)(F)F)[nH]n1 5888997 169355947 /nfs/dbraw/zinc/35/59/47/169355947.db2.gz CIVNBJPTGRMGRS-UHFFFAOYSA-N -1 0 180.085 1.127 50 0 in-vitro ADAARM O=C([O-])c1c(F)ccnc1F 21990767 169355961 /nfs/dbraw/zinc/35/59/61/169355961.db2.gz AXAJZJNPIWNZAE-UHFFFAOYSA-N -1 0 159.091 1.058 50 0 in-vitro ADAARM O=C([O-])c1cc(C2(O)CCCC2)on1 12428342 169355968 /nfs/dbraw/zinc/35/59/68/169355968.db2.gz VHFYOQNGHUWEMI-UHFFFAOYSA-N -1 0 197.190 1.134 50 0 ADAARM O=C([O-])c1cc(C2CCOCC2)no1 52175819 169355974 /nfs/dbraw/zinc/35/59/74/169355974.db2.gz LECGSRHBNQZYJJ-UHFFFAOYSA-N -1 0 197.190 1.267 50 0 ADAARM O=C([O-])c1cc(C(F)(F)F)ncn1 26894640 169355982 /nfs/dbraw/zinc/35/59/82/169355982.db2.gz IGXLCQPTBOJNPW-UHFFFAOYSA-N -1 0 192.096 1.194 50 0 ADAARM O=C([O-])c1c(O)cnc2ccccc12 231957 169356007 /nfs/dbraw/zinc/35/60/07/169356007.db2.gz MXNVEJDRXSFZQB-UHFFFAOYSA-N -1 0 189.170 1.639 50 0 biogenic,in-vitro ADAARM O=C([O-])c1c(O)cc(F)cc1F 36532657 169356009 /nfs/dbraw/zinc/35/60/09/169356009.db2.gz DHJRFSOFNFQKJE-UHFFFAOYSA-N -1 0 174.102 1.369 50 0 in-vitro ADAARM O=C([O-])c1cc(-c2cccnc2)no1 20594022 169356014 /nfs/dbraw/zinc/35/60/14/169356014.db2.gz CERJIBSFCWRHGZ-UHFFFAOYSA-N -1 0 190.158 1.435 50 0 in-vitro ADAARM O=C([O-])c1c[nH]c(C(F)(F)F)n1 39270031 169356017 /nfs/dbraw/zinc/35/60/17/169356017.db2.gz DQPSZGHYQKCZEY-UHFFFAOYSA-N -1 0 180.085 1.127 50 0 in-vitro ADAARM O=C([O-])c1cc(Br)c[nH]1 4218180 169356031 /nfs/dbraw/zinc/35/60/31/169356031.db2.gz YUWKEVJEMKKVGQ-UHFFFAOYSA-N -1 0 189.996 1.475 50 0 in-vitro ADAARM O=C([O-])c1cc(-c2ccco2)on1 810968 169356035 /nfs/dbraw/zinc/35/60/35/169356035.db2.gz MLWFYCMVBAIITM-UHFFFAOYSA-N -1 0 179.131 1.633 50 0 in-vitro ADAARM O=C([O-])c1c(Cl)nc2ccccn12 3242731 169356043 /nfs/dbraw/zinc/35/60/43/169356043.db2.gz CPVGSYXZACHSFJ-UHFFFAOYSA-N -1 0 196.593 1.686 50 0 ADAARM O=C([O-])c1c[nH]cc1-c1cccnc1 1442820 169356046 /nfs/dbraw/zinc/35/60/46/169356046.db2.gz MAGYOMUEXSZVNW-UHFFFAOYSA-N -1 0 188.186 1.775 50 0 ADAARM O=C([O-])c1cc2c(o1)CCCC2 82326778 169356173 /nfs/dbraw/zinc/35/61/73/169356173.db2.gz IUGDSTMXFRDRLY-UHFFFAOYSA-N -1 0 166.176 1.857 50 0 ADAARM O=C([O-])c1cc2ccc(Cl)n2cn1 35269954 169356176 /nfs/dbraw/zinc/35/61/76/169356176.db2.gz OCKAWVGGVWLKDW-UHFFFAOYSA-N -1 0 196.593 1.686 50 0 in-vitro ADAARM O=C([O-])c1cc(F)c(F)cc1F 164626 169356188 /nfs/dbraw/zinc/35/61/88/169356188.db2.gz AKAMNXFLKYKFOJ-UHFFFAOYSA-N -1 0 176.093 1.802 50 0 in-vitro ADAARM O=C([O-])c1cc(Cl)nc(Cl)n1 1678920 169356199 /nfs/dbraw/zinc/35/61/99/169356199.db2.gz MOXUTXQEKYPKKS-UHFFFAOYSA-N -1 0 192.989 1.482 50 0 in-vitro ADAARM O=C([O-])c1cc2c(nc1Cl)CCC2 19089896 169356201 /nfs/dbraw/zinc/35/62/01/169356201.db2.gz NERLVPPFPICRNA-UHFFFAOYSA-N -1 0 197.621 1.922 50 0 in-vitro ADAARM O=C([O-])c1cc2c(cn1)CCCC2 84249320 169356213 /nfs/dbraw/zinc/35/62/13/169356213.db2.gz QVRRFSGTYXPKNT-UHFFFAOYSA-N -1 0 177.203 1.659 50 0 in-vitro ADAARM O=C([O-])c1cc(OC(F)F)ccn1 96029483 169356220 /nfs/dbraw/zinc/35/62/20/169356220.db2.gz SBNJZJUZJXEDDU-UHFFFAOYSA-N -1 0 189.117 1.381 50 0 in-vitro ADAARM O=C([O-])c1cc(O)ccc1F 2386508 169356228 /nfs/dbraw/zinc/35/62/28/169356228.db2.gz CZNFABVUVHWEJF-UHFFFAOYSA-N -1 0 156.112 1.230 50 0 in-vitro ADAARM O=C([O-])c1cc2c(s1)CCC2 253416 169356250 /nfs/dbraw/zinc/35/62/50/169356250.db2.gz XSFUFVBXPLWNBK-UHFFFAOYSA-N -1 0 168.217 1.935 50 0 in-vitro ADAARM O=C([O-])c1cc2ccc(Cl)[nH]c-2n1 30678351 169356254 /nfs/dbraw/zinc/35/62/54/169356254.db2.gz MFMDNNLHOKXYLL-UHFFFAOYSA-N -1 0 196.593 1.915 50 0 in-vitro ADAARM O=C([O-])c1cc2c(cc1O)CCCC2 39947438 169356270 /nfs/dbraw/zinc/35/62/70/169356270.db2.gz WFOLEQGOHRSJHA-UHFFFAOYSA-N -1 0 192.214 1.969 50 0 in-vitro ADAARM O=C([O-])c1cc(Cl)c(F)cc1O 90685880 169356277 /nfs/dbraw/zinc/35/62/77/169356277.db2.gz DDRJDFULMKUQRV-UHFFFAOYSA-N -1 0 190.557 1.883 50 0 in-vitro ADAARM O=C([O-])c1cc(Cl)on1 45928990 169356279 /nfs/dbraw/zinc/35/62/79/169356279.db2.gz MWBRWFZSQFEORX-UHFFFAOYSA-N -1 0 147.517 1.026 50 0 in-vitro ADAARM O=C([O-])c1cc(Cl)cnc1F 2526726 169356308 /nfs/dbraw/zinc/35/63/08/169356308.db2.gz TYSZXBYTBZUZQB-UHFFFAOYSA-N -1 0 175.546 1.572 50 0 in-vitro ADAARM O=C([O-])c1cc(F)c(O)c(F)c1 13541707 169356309 /nfs/dbraw/zinc/35/63/09/169356309.db2.gz ONYKRDQINKHFQS-UHFFFAOYSA-N -1 0 174.102 1.369 50 0 in-vitro ADAARM O=C([O-])c1cc(O)cc2[nH]ccc12 14983754 169356316 /nfs/dbraw/zinc/35/63/16/169356316.db2.gz DVBOUYCBVGMBMR-UHFFFAOYSA-N -1 0 177.159 1.572 50 0 in-vitro ADAARM O=C([O-])c1cc(O)cc(Cl)c1 2599133 169356332 /nfs/dbraw/zinc/35/63/32/169356332.db2.gz RJOLIYHZZKAIET-UHFFFAOYSA-N -1 0 172.567 1.744 50 0 in-vitro ADAARM O=C([O-])c1cc2[nH]ccc2cn1 43220700 169356357 /nfs/dbraw/zinc/35/63/57/169356357.db2.gz NIAARPKVLGAVLH-UHFFFAOYSA-N -1 0 162.148 1.261 50 0 in-vitro ADAARM O=C([O-])c1cc(F)ncc1F 21991292 169356365 /nfs/dbraw/zinc/35/63/65/169356365.db2.gz ZOWKELQABLPUIR-UHFFFAOYSA-N -1 0 159.091 1.058 50 0 in-vitro ADAARM O=C([O-])c1cc(Cl)c(O)cc1O 6091081 169356366 /nfs/dbraw/zinc/35/63/66/169356366.db2.gz SAZOOWOGQNYJLS-UHFFFAOYSA-N -1 0 188.566 1.449 50 0 ADAARM O=C([O-])c1cc(F)cnc1Cl 2598037 169356372 /nfs/dbraw/zinc/35/63/72/169356372.db2.gz WMADTZFXZAITIR-UHFFFAOYSA-N -1 0 175.546 1.572 50 0 in-vitro ADAARM O=C([O-])c1cc(OC2CCC2)ncn1 98214072 169356380 /nfs/dbraw/zinc/35/63/80/169356380.db2.gz IHBWZGIUQVHLIN-UHFFFAOYSA-N -1 0 194.190 1.106 50 0 ADAARM O=C([O-])c1cc(O)cc(F)c1 36533778 169356381 /nfs/dbraw/zinc/35/63/81/169356381.db2.gz PYZWGHVZOQTMCW-UHFFFAOYSA-N -1 0 156.112 1.230 50 0 in-vitro ADAARM O=C([O-])c1cc(F)cc2n[nH]cc12 14983845 169356385 /nfs/dbraw/zinc/35/63/85/169356385.db2.gz UFBWVTXZGFDDLU-UHFFFAOYSA-N -1 0 180.138 1.400 50 0 in-vitro ADAARM O=C([O-])c1cc2c[nH]nc2s1 82402190 169356393 /nfs/dbraw/zinc/35/63/93/169356393.db2.gz WKVRMDRTLFQISW-UHFFFAOYSA-N -1 0 168.177 1.323 50 0 ADAARM O=C([O-])c1cc(F)c(CO)c(F)c1 64034021 169356395 /nfs/dbraw/zinc/35/63/95/169356395.db2.gz KJXISPQWLQRHDO-UHFFFAOYSA-N -1 0 188.129 1.155 50 0 ADAARM O=C([O-])c1cc(F)nc(F)c1F 2513200 169356398 /nfs/dbraw/zinc/35/63/98/169356398.db2.gz RXNORRUCMWSIQZ-UHFFFAOYSA-N -1 0 177.081 1.197 50 0 in-vitro ADAARM O=C([O-])c1cc2ccccc2cn1 158608 169356399 /nfs/dbraw/zinc/35/63/99/169356399.db2.gz KVMMIDQDXZOPAB-UHFFFAOYSA-N -1 0 173.171 1.933 50 0 in-vitro ADAARM O=C([O-])c1cc(F)cc(F)c1 409276 169356403 /nfs/dbraw/zinc/35/64/03/169356403.db2.gz GONAVIHGXFBTOZ-UHFFFAOYSA-N -1 0 158.103 1.663 50 0 in-vitro ADAARM O=C([O-])c1cc(OC2CCC2)ccn1 50519597 169356405 /nfs/dbraw/zinc/35/64/05/169356405.db2.gz LHPJUXIJLRYVPZ-UHFFFAOYSA-N -1 0 193.202 1.711 50 0 ADAARM O=C([O-])c1cc(F)cc2nc[nH]c12 36379567 169356411 /nfs/dbraw/zinc/35/64/11/169356411.db2.gz QYORNABIQXMJPL-UHFFFAOYSA-N -1 0 180.138 1.400 50 0 in-vitro ADAARM O=C([O-])c1cc2cc(O)ccc2[nH]1 155676 169356416 /nfs/dbraw/zinc/35/64/16/169356416.db2.gz BIMHWDJKNOMNLD-UHFFFAOYSA-N -1 0 177.159 1.572 50 0 in-vitro ADAARM O=C([O-])c1cc(F)c(F)nc1F 2540461 169356419 /nfs/dbraw/zinc/35/64/19/169356419.db2.gz PSLBDVQUNRNSSA-UHFFFAOYSA-N -1 0 177.081 1.197 50 0 ADAARM O=C([O-])c1cc2ccccc2[nH]1 145536 169356420 /nfs/dbraw/zinc/35/64/20/169356420.db2.gz HCUARRIEZVDMPT-UHFFFAOYSA-N -1 0 161.160 1.866 50 0 endogenous,in-man ADAARM O=C([O-])c1cc2c([nH]1)CCCC2=O 96675186 169356425 /nfs/dbraw/zinc/35/64/25/169356425.db2.gz CEHVWJXWMXBWBS-UHFFFAOYSA-N -1 0 179.175 1.232 50 0 ADAARM O=C([O-])c1cc(O)c2ccoc2c1 1600316 169356430 /nfs/dbraw/zinc/35/64/30/169356430.db2.gz AYXIMXFVNFTMKO-UHFFFAOYSA-N -1 0 178.143 1.837 50 0 in-vitro ADAARM O=C([O-])c1cc2[nH]ccc2s1 12877923 169356433 /nfs/dbraw/zinc/35/64/33/169356433.db2.gz IULABJQOVJBYGK-UHFFFAOYSA-N -1 0 167.189 1.928 50 0 in-vitro ADAARM O=C([O-])c1cc(F)cnc1F 15443456 169356435 /nfs/dbraw/zinc/35/64/35/169356435.db2.gz NEDDADJKOLQIJZ-UHFFFAOYSA-N -1 0 159.091 1.058 50 0 in-vitro ADAARM O=C([O-])c1cc(O)cc(F)c1F 15442479 169356436 /nfs/dbraw/zinc/35/64/36/169356436.db2.gz UHGVHUUHCKECKJ-UHFFFAOYSA-N -1 0 174.102 1.369 50 0 ADAARM O=C([O-])c1cc2c(O)cccc2[nH]1 13821299 169356438 /nfs/dbraw/zinc/35/64/38/169356438.db2.gz IVVRSMJJVHKMFO-UHFFFAOYSA-N -1 0 177.159 1.572 50 0 in-vitro ADAARM O=C([O-])c1cc(Cl)cc2c1OCC2 34202093 169356448 /nfs/dbraw/zinc/35/64/48/169356448.db2.gz SGPAPRPKRANLEF-UHFFFAOYSA-N -1 0 198.605 1.973 50 0 in-vitro ADAARM O=C([O-])c1cc2c(o1)CCCC2=O 3209433 169356456 /nfs/dbraw/zinc/35/64/56/169356456.db2.gz BWONXPWAUSMDDH-UHFFFAOYSA-N -1 0 180.159 1.497 50 0 biogenic,in-vitro ADAARM O=C([O-])c1cc2cc[nH]c(=O)c2s1 238638718 169356459 /nfs/dbraw/zinc/35/64/59/169356459.db2.gz RBKKJRSZEGHNKP-UHFFFAOYSA-N -1 0 195.199 1.288 50 0 ADAARM O=C([O-])c1cc(Cl)ncc1O 67176114 169356461 /nfs/dbraw/zinc/35/64/61/169356461.db2.gz HRQRNMNNTRITIK-UHFFFAOYSA-N -1 0 173.555 1.139 50 0 ADAARM O=C([O-])c1cc2c([nH]1)CCC2 84248347 169356467 /nfs/dbraw/zinc/35/64/67/169356467.db2.gz BSRVSYHHHOIGSO-UHFFFAOYSA-N -1 0 151.165 1.202 50 0 in-vitro ADAARM O=C([O-])c1cc2cc(F)c[nH]c-2n1 35269908 169356491 /nfs/dbraw/zinc/35/64/91/169356491.db2.gz GLNFIUUKQXOTOZ-UHFFFAOYSA-N -1 0 180.138 1.400 50 0 in-vitro ADAARM O=C([O-])c1cc(O)c2ncccc2c1 34084699 169356499 /nfs/dbraw/zinc/35/64/99/169356499.db2.gz ZGLIIKDKLCETFI-UHFFFAOYSA-N -1 0 189.170 1.639 50 0 ADAARM O=C([O-])c1cc(N2CCCC2)ccn1 1703086 169356505 /nfs/dbraw/zinc/35/65/05/169356505.db2.gz BFBSDJMGXPOZJS-UHFFFAOYSA-N -1 0 192.218 1.380 50 0 in-vitro ADAARM O=C([O-])c1cc(O)c2cc[nH]c2c1 2541464 169356510 /nfs/dbraw/zinc/35/65/10/169356510.db2.gz TXZOAKBAZXCPGT-UHFFFAOYSA-N -1 0 177.159 1.572 50 0 in-vitro ADAARM O=C([O-])c1cc2cc(Cl)c[nH]c-2n1 100006611 169356514 /nfs/dbraw/zinc/35/65/14/169356514.db2.gz YMSGAOPCRLRFMT-UHFFFAOYSA-N -1 0 196.593 1.915 50 0 in-vitro ADAARM O=C([O-])c1cc(F)cc2c1NCCC2 95929779 169356519 /nfs/dbraw/zinc/35/65/19/169356519.db2.gz KMWOGVSPKWSVJJ-UHFFFAOYSA-N -1 0 195.193 1.882 50 0 ADAARM O=C([O-])c1cc(O)ccc1Cl 2525474 169356523 /nfs/dbraw/zinc/35/65/23/169356523.db2.gz UTVCLUZQPSRKMY-UHFFFAOYSA-N -1 0 172.567 1.744 50 0 in-vitro ADAARM O=C([O-])c1cc(F)c(F)cc1O 98175177 169356525 /nfs/dbraw/zinc/35/65/25/169356525.db2.gz LQPQOESULBOBBB-UHFFFAOYSA-N -1 0 174.102 1.369 50 0 ADAARM O=C([O-])c1cc(F)c(F)c(F)c1 389550 169356551 /nfs/dbraw/zinc/35/65/51/169356551.db2.gz VJMYKESYFHYUEQ-UHFFFAOYSA-N -1 0 176.093 1.802 50 0 ADAARM O=C([O-])c1cc(O)c(F)c(F)c1 2539969 169356568 /nfs/dbraw/zinc/35/65/68/169356568.db2.gz MJJFPTDSRAEDCC-UHFFFAOYSA-N -1 0 174.102 1.369 50 0 in-vitro ADAARM O=C([O-])c1cc(Cl)cc2n[nH]cc12 14983853 169356581 /nfs/dbraw/zinc/35/65/81/169356581.db2.gz ZGMHPRZUHXSOTF-UHFFFAOYSA-N -1 0 196.593 1.915 50 0 in-vitro ADAARM O=C([O-])c1cc2c(cn1)OCCC2 95348034 169356589 /nfs/dbraw/zinc/35/65/89/169356589.db2.gz AEBMIGWPSNFWOA-UHFFFAOYSA-N -1 0 179.175 1.105 50 0 in-vitro ADAARM O=C([O-])c1cc(=O)[nH]c2ccccc12 8579968 169356591 /nfs/dbraw/zinc/35/65/91/169356591.db2.gz MFSHNFBQNVGXJX-UHFFFAOYSA-N -1 0 189.170 1.639 50 0 biogenic,in-vitro ADAARM O=C([O-])c1cc(F)c(O)cc1F 2526729 169356605 /nfs/dbraw/zinc/35/66/05/169356605.db2.gz LKJAHLFAORUKHO-UHFFFAOYSA-N -1 0 174.102 1.369 50 0 in-vitro ADAARM O=C([O-])c1cc(OCC2CC2)ccn1 36896306 169356609 /nfs/dbraw/zinc/35/66/09/169356609.db2.gz CVAXTAYNYIPKOD-UHFFFAOYSA-N -1 0 193.202 1.569 50 0 ADAARM O=C([O-])c1cc(F)cc2c1OCOC2 4271828 169356629 /nfs/dbraw/zinc/35/66/29/169356629.db2.gz HWBALMSPYAUMMB-UHFFFAOYSA-N -1 0 198.149 1.390 50 0 in-vitro ADAARM O=C([O-])c1cc2cc[nH]c2cn1 34334273 169356630 /nfs/dbraw/zinc/35/66/30/169356630.db2.gz GMCCMHXRFLJCMC-UHFFFAOYSA-N -1 0 162.148 1.261 50 0 ADAARM O=C([O-])c1cc2c(Cl)cc[nH]c-2n1 67176138 169356634 /nfs/dbraw/zinc/35/66/34/169356634.db2.gz YJOYSLRWGHGFKN-UHFFFAOYSA-N -1 0 196.593 1.915 50 0 in-vitro ADAARM O=C([O-])c1cc(Cl)ncc1F 8698114 169356674 /nfs/dbraw/zinc/35/66/74/169356674.db2.gz MEDPACAROROBNJ-UHFFFAOYSA-N -1 0 175.546 1.572 50 0 in-vitro ADAARM O=C([O-])c1cc(Cl)c[nH]1 4218350 169356679 /nfs/dbraw/zinc/35/66/79/169356679.db2.gz YOTWVAYGATYZPA-UHFFFAOYSA-N -1 0 145.545 1.366 50 0 ADAARM O=C([O-])c1cc(NC2CCC2)ncn1 98214042 169356687 /nfs/dbraw/zinc/35/66/87/169356687.db2.gz LQSSROPXSUFBJP-UHFFFAOYSA-N -1 0 193.206 1.139 50 0 ADAARM O=C([O-])c1cc(Cl)c2[nH]cnc2c1 73633876 169356702 /nfs/dbraw/zinc/35/67/02/169356702.db2.gz LSPCUMSBOIRTTP-UHFFFAOYSA-N -1 0 196.593 1.915 50 0 ADAARM O=C([O-])c1cc(Cl)ccc1O 404337 169356714 /nfs/dbraw/zinc/35/67/14/169356714.db2.gz NKBASRXWGAGQDP-UHFFFAOYSA-N -1 0 172.567 1.744 50 0 in-vivo ADAARM O=C([O-])c1cc2c([nH]c1=S)CCC2 54554327 169356717 /nfs/dbraw/zinc/35/67/17/169356717.db2.gz RBYZADAZQXWAGN-UHFFFAOYSA-N -1 0 195.243 1.557 50 0 ADAARM O=C([O-])c1cc(OC2CCCC2)[nH]n1 72209323 169356720 /nfs/dbraw/zinc/35/67/20/169356720.db2.gz QCONVCDRPHLSGJ-UHFFFAOYSA-N -1 0 196.206 1.429 50 0 in-vitro ADAARM O=C([O-])c1cc(Cl)nnc1Cl 967407 169356724 /nfs/dbraw/zinc/35/67/24/169356724.db2.gz FRCXPDWDMAYSCE-UHFFFAOYSA-N -1 0 192.989 1.482 50 0 ADAARM O=C([O-])c1cc(F)cc(Cl)c1O 20593686 169356738 /nfs/dbraw/zinc/35/67/38/169356738.db2.gz TUGUWXUGRHXDIW-UHFFFAOYSA-N -1 0 190.557 1.883 50 0 in-vitro ADAARM O=C([O-])c1cc(Cl)cc2c[nH]nc12 89197263 169356742 /nfs/dbraw/zinc/35/67/42/169356742.db2.gz VNJXVZJEPIMSIW-UHFFFAOYSA-N -1 0 196.593 1.915 50 0 in-vitro ADAARM O=C([O-])c1cc2c([nH]1)CCCC2 4893016 169356756 /nfs/dbraw/zinc/35/67/56/169356756.db2.gz NYZDHGPFNPXPCM-UHFFFAOYSA-N -1 0 165.192 1.592 50 0 in-vitro ADAARM O=C([O-])c1cc2ccc(Cl)cn2n1 35269955 169356769 /nfs/dbraw/zinc/35/67/69/169356769.db2.gz OCQTYSSQJSCICC-UHFFFAOYSA-N -1 0 196.593 1.686 50 0 in-vitro ADAARM O=C([O-])c1cc(Cl)cc2[nH]cnc12 4202575 169356774 /nfs/dbraw/zinc/35/67/74/169356774.db2.gz PLUIBRICHWAFJL-UHFFFAOYSA-N -1 0 196.593 1.915 50 0 ADAARM O=C([O-])c1cc(F)c2c[nH]nc2c1 14983824 169356780 /nfs/dbraw/zinc/35/67/80/169356780.db2.gz UCNORABQJKZNGX-UHFFFAOYSA-N -1 0 180.138 1.400 50 0 in-vitro ADAARM O=C([O-])c1cc(Cl)no1 2035315 169356782 /nfs/dbraw/zinc/35/67/82/169356782.db2.gz IDKGQUZZCFRJHC-UHFFFAOYSA-N -1 0 147.517 1.026 50 0 in-vitro ADAARM O=C([O-])c1cc(Cl)cn2ccnc12 21993863 169356814 /nfs/dbraw/zinc/35/68/14/169356814.db2.gz ZNRWXIJAFJJYPI-UHFFFAOYSA-N -1 0 196.593 1.686 50 0 in-vitro ADAARM O=C([O-])c1cc(F)cc(CO)c1 75844593 169356820 /nfs/dbraw/zinc/35/68/20/169356820.db2.gz IMJHSBTXOXRZBD-UHFFFAOYSA-N -1 0 170.139 1.016 50 0 ADAARM O=C([O-])c1cc2ccccc2c(=O)[nH]1 8628049 169356822 /nfs/dbraw/zinc/35/68/22/169356822.db2.gz KYWCUACNBIYDNL-UHFFFAOYSA-N -1 0 189.170 1.226 50 0 in-vitro ADAARM O=C([O-])c1cc2cccc(O)c2[nH]1 2512939 169356826 /nfs/dbraw/zinc/35/68/26/169356826.db2.gz RKTALADUQKJJKU-UHFFFAOYSA-N -1 0 177.159 1.572 50 0 in-vitro ADAARM O=C([O-])c1cc(F)ccc1O 160339 169356838 /nfs/dbraw/zinc/35/68/38/169356838.db2.gz JWPRICQKUNODPZ-UHFFFAOYSA-N -1 0 156.112 1.230 50 0 in-vitro ADAARM O=C([O-])c1cc(Cl)ccn1 332946 169356847 /nfs/dbraw/zinc/35/68/47/169356847.db2.gz NNMYRMGMVLMQAY-UHFFFAOYSA-N -1 0 157.556 1.433 50 0 ADAARM O=C([O-])c1cc(F)ccc1F 407107 169356850 /nfs/dbraw/zinc/35/68/50/169356850.db2.gz LBQMIAVIGLLBGW-UHFFFAOYSA-N -1 0 158.103 1.663 50 0 in-vitro ADAARM O=C([O-])c1cc(Cl)nc2[nH]ccc12 44185183 169356862 /nfs/dbraw/zinc/35/68/62/169356862.db2.gz WNHYMQCWBLAACO-UHFFFAOYSA-N -1 0 196.593 1.915 50 0 in-vitro ADAARM O=C([O-])c1cc2ccccc2[nH]c1=O 343467 169356866 /nfs/dbraw/zinc/35/68/66/169356866.db2.gz XOQQVKDBGLYPGH-UHFFFAOYSA-N -1 0 189.170 1.226 50 0 in-vitro ADAARM O=C([O-])c1cc(F)cc2nccnc12 36379762 169356901 /nfs/dbraw/zinc/35/69/01/169356901.db2.gz IKEZHSGHMHHGMC-UHFFFAOYSA-N -1 0 192.149 1.467 50 0 in-vitro ADAARM O=C([O-])c1cc(=O)c2ccccc2[nH]1 8584773 169356911 /nfs/dbraw/zinc/35/69/11/169356911.db2.gz HCZHHEIFKROPDY-UHFFFAOYSA-N -1 0 189.170 1.639 50 0 endogenous,investigational ADAARM O=C([O-])c1cc(F)cc(F)c1O 16158104 169356930 /nfs/dbraw/zinc/35/69/30/169356930.db2.gz GZPCNALAXFNOBT-UHFFFAOYSA-N -1 0 174.102 1.369 50 0 in-vitro ADAARM O=C([O-])c1cc(F)cs1 39065931 169356938 /nfs/dbraw/zinc/35/69/38/169356938.db2.gz FRMOGHTYZAENGS-UHFFFAOYSA-N -1 0 146.142 1.585 50 0 ADAARM O=C([O-])c1cc(Cl)c2n[nH]cc2c1 89196617 169356941 /nfs/dbraw/zinc/35/69/41/169356941.db2.gz FWEAJWWRFMELBH-UHFFFAOYSA-N -1 0 196.593 1.915 50 0 ADAARM O=C([O-])c1cc(NC2CC2)ccn1 36896336 169356944 /nfs/dbraw/zinc/35/69/44/169356944.db2.gz MGSAIMFPXMOGLN-UHFFFAOYSA-N -1 0 178.191 1.354 50 0 in-vitro ADAARM O=C([O-])c1cc2cc(Cl)ncc2[nH]1 35269796 169356956 /nfs/dbraw/zinc/35/69/56/169356956.db2.gz MIJRRMLODIKPEA-UHFFFAOYSA-N -1 0 196.593 1.915 50 0 in-vitro ADAARM O=C([O-])c1cc2ccccc2c(=O)o1 1595544 169356960 /nfs/dbraw/zinc/35/69/60/169356960.db2.gz CRPAMTZHVXHTKH-UHFFFAOYSA-N -1 0 190.154 1.491 50 0 ADAARM O=C([O-])c1cc2c(s1)CCOC2 36306288 169356975 /nfs/dbraw/zinc/35/69/75/169356975.db2.gz JTAGXSCOVOJESP-UHFFFAOYSA-N -1 0 184.216 1.519 50 0 in-vitro ADAARM O=C([O-])c1cc(F)c(F)c(F)c1F 164939 169356992 /nfs/dbraw/zinc/35/69/92/169356992.db2.gz SFKRXQKJTIYUAG-UHFFFAOYSA-N -1 0 194.083 1.941 50 0 ADAARM O=C([O-])c1cc(F)cc(F)c1F 4290160 169356999 /nfs/dbraw/zinc/35/69/99/169356999.db2.gz CPZROMDDCPPFOO-UHFFFAOYSA-N -1 0 176.093 1.802 50 0 in-vitro ADAARM O=C([O-])c1cc2c([nH]c1=O)CCCC2 8670096 169357014 /nfs/dbraw/zinc/35/70/14/169357014.db2.gz AUVZLBBKIYHBIO-UHFFFAOYSA-N -1 0 193.202 1.364 50 0 in-vitro ADAARM O=C([O-])c1cc(O)c(Cl)c(O)c1 2545419 169357020 /nfs/dbraw/zinc/35/70/20/169357020.db2.gz SQVGSLMYJNTJQV-UHFFFAOYSA-N -1 0 188.566 1.449 50 0 ADAARM O=C([O-])c1cc(F)nc(F)c1 16158462 169357034 /nfs/dbraw/zinc/35/70/34/169357034.db2.gz UDPPKJDEENEJQG-UHFFFAOYSA-N -1 0 159.091 1.058 50 0 ADAARM O=C([O-])c1cc2ccc(O)cc2[nH]1 12649999 169357039 /nfs/dbraw/zinc/35/70/39/169357039.db2.gz HJUFFOMJRAXIRF-UHFFFAOYSA-N -1 0 177.159 1.572 50 0 biogenic,in-vitro ADAARM O=C([O-])c1cc(O)cnc1Cl 38531938 169357049 /nfs/dbraw/zinc/35/70/49/169357049.db2.gz OKIASDFNVMJNDT-UHFFFAOYSA-N -1 0 173.555 1.139 50 0 ADAARM O=C([O-])c1ccc(-c2nnco2)cc1 4218515 169357151 /nfs/dbraw/zinc/35/71/51/169357151.db2.gz IZTWSORAYAOGDE-UHFFFAOYSA-N -1 0 190.158 1.435 50 0 in-vitro ADAARM O=C([O-])c1ccc(N2CC=CC2)cc1 100636818 169357153 /nfs/dbraw/zinc/35/71/53/169357153.db2.gz CIPIDQRZVASIGN-UHFFFAOYSA-N -1 0 189.214 1.761 50 0 in-vitro ADAARM O=C([O-])c1ccc(NC2CC2)nc1 19844609 169357164 /nfs/dbraw/zinc/35/71/64/169357164.db2.gz BJWSFKCKOOIPSA-UHFFFAOYSA-N -1 0 178.191 1.354 50 0 in-vitro ADAARM O=C([O-])c1ccc(-c2cn[nH]c2)s1 16124580 169357172 /nfs/dbraw/zinc/35/71/72/169357172.db2.gz VNNAXEJGTOYJEP-UHFFFAOYSA-N -1 0 194.215 1.836 50 0 ADAARM O=C([O-])c1ccc(F)c(O)c1F 34781181 169357196 /nfs/dbraw/zinc/35/71/96/169357196.db2.gz AYDXPNZXVSSJRD-UHFFFAOYSA-N -1 0 174.102 1.369 50 0 in-vitro ADAARM O=C([O-])c1cc2ccccc2oc1=O 67688 169357206 /nfs/dbraw/zinc/35/72/06/169357206.db2.gz ACMLKANOGIVEPB-UHFFFAOYSA-N -1 0 190.154 1.491 50 0 biogenic,in-vivo ADAARM O=C([O-])c1ccc(=O)n(C2CCC2)c1 52213876 169357211 /nfs/dbraw/zinc/35/72/11/169357211.db2.gz VZQVSMVSZJCNPU-UHFFFAOYSA-N -1 0 193.202 1.272 50 0 ADAARM O=C([O-])c1ccc(N2CCCC2)cc1 2574945 169357212 /nfs/dbraw/zinc/35/72/12/169357212.db2.gz KPCBFFYRSJPCJH-UHFFFAOYSA-N -1 0 191.230 1.985 50 0 in-vitro ADAARM O=C([O-])c1ccc(F)cc1O 404178 169357222 /nfs/dbraw/zinc/35/72/22/169357222.db2.gz TTZOLDXHOCCNMF-UHFFFAOYSA-N -1 0 156.112 1.230 50 0 in-vitro ADAARM O=C([O-])c1cc2[nH]cccc-2n1 37593660 169357236 /nfs/dbraw/zinc/35/72/36/169357236.db2.gz KBHQUFPZXCNYKN-UHFFFAOYSA-N -1 0 162.148 1.261 50 0 in-vitro ADAARM O=C([O-])c1cc2sccc2cn1 39204950 169357243 /nfs/dbraw/zinc/35/72/43/169357243.db2.gz SJOJSVUJOMBMRX-UHFFFAOYSA-N -1 0 179.200 1.995 50 0 in-vitro ADAARM O=C([O-])c1ccc(-c2ccco2)[nH]1 39321163 169357244 /nfs/dbraw/zinc/35/72/44/169357244.db2.gz AEMLNYNLJWRYRZ-UHFFFAOYSA-N -1 0 177.159 1.973 50 0 in-vitro ADAARM O=C([O-])c1ccc(F)c(F)c1 2243279 169357245 /nfs/dbraw/zinc/35/72/45/169357245.db2.gz FPENCTDAQQQKNY-UHFFFAOYSA-N -1 0 158.103 1.663 50 0 ADAARM O=C([O-])c1ccc(Cl)cc1O 406915 169357250 /nfs/dbraw/zinc/35/72/50/169357250.db2.gz LWXFCZXRFBUOOR-UHFFFAOYSA-N -1 0 172.567 1.744 50 0 in-vitro ADAARM O=C([O-])c1ccc(CO)c(F)c1 34278632 169357251 /nfs/dbraw/zinc/35/72/51/169357251.db2.gz HPVLUHTXWWJJHM-UHFFFAOYSA-N -1 0 170.139 1.016 50 0 ADAARM O=C([O-])c1cc2ncc(Cl)cn2n1 26438952 169357255 /nfs/dbraw/zinc/35/72/55/169357255.db2.gz OMMFRAJZXXJIMG-UHFFFAOYSA-N -1 0 197.581 1.081 50 0 ADAARM O=C([O-])c1cc2cccn2cn1 8729858 169357256 /nfs/dbraw/zinc/35/72/56/169357256.db2.gz OAZGQWMFODAEEV-UHFFFAOYSA-N -1 0 162.148 1.033 50 0 in-vitro ADAARM O=C([O-])c1ccc(F)cc1 159828 169357264 /nfs/dbraw/zinc/35/72/64/169357264.db2.gz BBYDXOIZLAWGSL-UHFFFAOYSA-N -1 0 140.113 1.524 50 0 in-vitro ADAARM O=C([O-])c1ccc(-c2cc[nH]n2)s1 22113108 169357265 /nfs/dbraw/zinc/35/72/65/169357265.db2.gz FMXYBKOCJXQJOV-UHFFFAOYSA-N -1 0 194.215 1.836 50 0 in-vitro ADAARM O=C([O-])c1ccc(-c2ncon2)cc1 20159636 169357266 /nfs/dbraw/zinc/35/72/66/169357266.db2.gz SNWYSDYAFFVDKV-UHFFFAOYSA-N -1 0 190.158 1.435 50 0 in-vitro ADAARM O=C([O-])c1ccc(Cl)cn1 2599023 169357268 /nfs/dbraw/zinc/35/72/68/169357268.db2.gz GJLOKYIYZIOIPN-UHFFFAOYSA-N -1 0 157.556 1.433 50 0 ADAARM O=C([O-])c1cc2ccncc2cn1 26576239 169357269 /nfs/dbraw/zinc/35/72/69/169357269.db2.gz REGNBBZZTQVCJU-UHFFFAOYSA-N -1 0 174.159 1.328 50 0 in-vitro ADAARM O=C([O-])c1ccc(F)o1 85395459 169357278 /nfs/dbraw/zinc/35/72/78/169357278.db2.gz SYEGQVXXGOEAMS-UHFFFAOYSA-N -1 0 130.074 1.117 50 0 in-vitro ADAARM O=C([O-])c1cc2n(c1)CCCC2 88189918 169357286 /nfs/dbraw/zinc/35/72/86/169357286.db2.gz VNKYAVPURGSAQN-UHFFFAOYSA-N -1 0 165.192 1.523 50 0 in-vitro ADAARM O=C([O-])c1ccc(F)c(O)c1 2562255 169357305 /nfs/dbraw/zinc/35/73/05/169357305.db2.gz QATKOZUHTGAWMG-UHFFFAOYSA-N -1 0 156.112 1.230 50 0 in-vitro ADAARM O=C([O-])c1ccc(C2CC2)o1 22201043 169357311 /nfs/dbraw/zinc/35/73/11/169357311.db2.gz QBRNFCZNZWSRKJ-UHFFFAOYSA-N -1 0 152.149 1.855 50 0 ADAARM O=C([O-])c1cc2[nH]cc(Cl)cc-2n1 95917893 169357319 /nfs/dbraw/zinc/35/73/19/169357319.db2.gz SJYQVPHASWAAKZ-UHFFFAOYSA-N -1 0 196.593 1.915 50 0 in-vitro ADAARM O=C([O-])c1ccc(C(F)F)cn1 59770365 169357321 /nfs/dbraw/zinc/35/73/21/169357321.db2.gz MKLFNFRBDNMKIU-UHFFFAOYSA-N -1 0 173.118 1.717 50 0 ADAARM O=C([O-])c1ccc(Cl)nc1F 84252936 169357327 /nfs/dbraw/zinc/35/73/27/169357327.db2.gz GSSVAHBRTISODE-UHFFFAOYSA-N -1 0 175.546 1.572 50 0 in-vitro ADAARM O=C([O-])c1ccc(Cl)c(O)c1 2530713 169357338 /nfs/dbraw/zinc/35/73/38/169357338.db2.gz SCPUNJAMWFAYED-UHFFFAOYSA-N -1 0 172.567 1.744 50 0 ADAARM O=C([O-])c1ccc(Cl)nc1 164579 169357343 /nfs/dbraw/zinc/35/73/43/169357343.db2.gz UAWMVMPAYRWUFX-UHFFFAOYSA-N -1 0 157.556 1.433 50 0 ADAARM O=C([O-])c1ccc(-c2cc[nH]n2)cc1 4293906 169357354 /nfs/dbraw/zinc/35/73/54/169357354.db2.gz RFJWCCHRWJSWGI-UHFFFAOYSA-N -1 0 188.186 1.775 50 0 in-vitro ADAARM O=C([O-])c1ccc(C2CC2)cn1 61863348 169357356 /nfs/dbraw/zinc/35/73/56/169357356.db2.gz MEOSCGYJTDEGDI-UHFFFAOYSA-N -1 0 163.176 1.657 50 0 in-vitro ADAARM O=C([O-])c1cc2cccnc2s1 4271725 169357374 /nfs/dbraw/zinc/35/73/74/169357374.db2.gz XGCSHAYMNOFFNA-UHFFFAOYSA-N -1 0 179.200 1.995 50 0 in-vitro ADAARM O=C([O-])c1ccc(F)nc1F 8700538 169357385 /nfs/dbraw/zinc/35/73/85/169357385.db2.gz IEVMFAWRTJEFCF-UHFFFAOYSA-N -1 0 159.091 1.058 50 0 in-vitro ADAARM O=C([O-])c1cc2nccnc2s1 4277341 169357393 /nfs/dbraw/zinc/35/73/93/169357393.db2.gz MEHCDDSVVYRWJT-UHFFFAOYSA-N -1 0 180.188 1.390 50 0 in-vitro ADAARM O=C([O-])c1cc2c[nH]c(Cl)cc-2n1 30678354 169357397 /nfs/dbraw/zinc/35/73/97/169357397.db2.gz IZFVERBPAPUYEK-UHFFFAOYSA-N -1 0 196.593 1.915 50 0 in-vitro ADAARM O=C([O-])c1ccc(F)c(Cl)n1 77010433 169357398 /nfs/dbraw/zinc/35/73/98/169357398.db2.gz JHFKXHUKNYFWJM-UHFFFAOYSA-N -1 0 175.546 1.572 50 0 in-vitro ADAARM O=C([O-])c1cc2ccoc2cn1 39058343 169357400 /nfs/dbraw/zinc/35/74/00/169357400.db2.gz BEVAEUJOJMQCIU-UHFFFAOYSA-N -1 0 163.132 1.526 50 0 in-vitro ADAARM O=C([O-])c1ccc(F)cc1F 167018 169357412 /nfs/dbraw/zinc/35/74/12/169357412.db2.gz NJYBIFYEWYWYAN-UHFFFAOYSA-N -1 0 158.103 1.663 50 0 in-vitro ADAARM O=C([O-])c1cc2ncccc2s1 34936267 169357428 /nfs/dbraw/zinc/35/74/28/169357428.db2.gz WVWCTPQHJWMLKI-UHFFFAOYSA-N -1 0 179.200 1.995 50 0 ADAARM O=C([O-])c1ccc(N2CCCC2)cn1 12370477 169357448 /nfs/dbraw/zinc/35/74/48/169357448.db2.gz ACLFTMQROMOTLA-UHFFFAOYSA-N -1 0 192.218 1.380 50 0 in-vitro ADAARM O=C([O-])c1ccc(Cl)c(CO)c1 75844592 169357470 /nfs/dbraw/zinc/35/74/70/169357470.db2.gz GMSTVHUHUQMNTD-UHFFFAOYSA-N -1 0 186.594 1.531 50 0 ADAARM O=C([O-])c1cc2ccsc2[nH]1 8981465 169357475 /nfs/dbraw/zinc/35/74/75/169357475.db2.gz SEPXFZLYPWFMSY-UHFFFAOYSA-N -1 0 167.189 1.928 50 0 in-vitro ADAARM O=C([O-])c1ccc(Cl)[nH]c1=O 71025879 169357487 /nfs/dbraw/zinc/35/74/87/169357487.db2.gz HLXITPCEBVXBDJ-UHFFFAOYSA-N -1 0 173.555 1.139 50 0 in-vitro ADAARM O=C([O-])c1ccc(C(F)(F)F)cn1 12505592 169357499 /nfs/dbraw/zinc/35/74/99/169357499.db2.gz NJHGVAYLDHROPT-UHFFFAOYSA-N -1 0 191.108 1.799 50 0 in-vitro ADAARM O=C([O-])c1ccc(-c2ncc[nH]2)s1 19087821 169357516 /nfs/dbraw/zinc/35/75/16/169357516.db2.gz PGUWFIYCECLTFH-UHFFFAOYSA-N -1 0 194.215 1.836 50 0 ADAARM O=C([O-])c1cc2sccc2[nH]1 4234974 169357526 /nfs/dbraw/zinc/35/75/26/169357526.db2.gz PMHDSACGRKBACK-UHFFFAOYSA-N -1 0 167.189 1.928 50 0 in-vitro ADAARM O=C([O-])c1cc2ccnc(Cl)c2[nH]1 108269949 169357534 /nfs/dbraw/zinc/35/75/34/169357534.db2.gz FZFQXNDNNHZNQL-UHFFFAOYSA-N -1 0 196.593 1.915 50 0 in-vitro ADAARM O=C([O-])c1cc2occc2[nH]1 4234975 169357555 /nfs/dbraw/zinc/35/75/55/169357555.db2.gz MMAIBGHDBYQYDI-UHFFFAOYSA-N -1 0 151.121 1.459 50 0 biogenic,in-vitro ADAARM O=C([O-])c1cc2[nH]c(Cl)ccc-2n1 38212724 169357556 /nfs/dbraw/zinc/35/75/56/169357556.db2.gz LTAXMSVURJPVQV-UHFFFAOYSA-N -1 0 196.593 1.915 50 0 in-vitro ADAARM O=C([O-])c1ccc(C2CC2)nc1 84308434 169357573 /nfs/dbraw/zinc/35/75/73/169357573.db2.gz AZQLYGCISPLJER-UHFFFAOYSA-N -1 0 163.176 1.657 50 0 in-vitro ADAARM O=C([O-])c1ccc(N2CCCC2)nc1 170112 169357582 /nfs/dbraw/zinc/35/75/82/169357582.db2.gz LURIZRKTAXJRKU-UHFFFAOYSA-N -1 0 192.218 1.380 50 0 in-vitro ADAARM O=C([O-])c1ccc(Br)o1 66017 169357587 /nfs/dbraw/zinc/35/75/87/169357587.db2.gz YVTQHZDUDUCGRD-UHFFFAOYSA-N -1 0 190.980 1.740 50 0 in-vitro ADAARM O=C([O-])c1ccc(Br)[nH]1 13379817 169357610 /nfs/dbraw/zinc/35/76/10/169357610.db2.gz XBIXQQWGBUFUDE-UHFFFAOYSA-N -1 0 189.996 1.475 50 0 in-vitro ADAARM O=C([O-])c1ccc(F)c(F)c1O 2586021 169357645 /nfs/dbraw/zinc/35/76/45/169357645.db2.gz GWOOBUWKTOCYKY-UHFFFAOYSA-N -1 0 174.102 1.369 50 0 in-vitro ADAARM O=C([O-])c1cc2ccccn2c1 332254 169357656 /nfs/dbraw/zinc/35/76/56/169357656.db2.gz QSJHENXHFPTGKD-UHFFFAOYSA-N -1 0 161.160 1.638 50 0 in-vitro ADAARM O=C([O-])c1ccc(C2OCCO2)cc1 43502612 169357666 /nfs/dbraw/zinc/35/76/66/169357666.db2.gz NTQFLFYOFQFWPM-UHFFFAOYSA-N -1 0 194.186 1.430 50 0 in-vitro ADAARM O=C([O-])c1ccc(C(F)(F)F)[nH]1 82397621 169357673 /nfs/dbraw/zinc/35/76/73/169357673.db2.gz WYSJKCJUZUYPGO-UHFFFAOYSA-N -1 0 179.097 1.732 50 0 in-vitro ADAARM O=C([O-])c1cc2scnc2[nH]1 40973756 169357675 /nfs/dbraw/zinc/35/76/75/169357675.db2.gz LUMJVOCXIGRWEH-UHFFFAOYSA-N -1 0 168.177 1.323 50 0 in-vitro ADAARM O=C([O-])c1ccc(F)c(F)n1 21991284 169357682 /nfs/dbraw/zinc/35/76/82/169357682.db2.gz NWMYBARTEFULTJ-UHFFFAOYSA-N -1 0 159.091 1.058 50 0 ADAARM O=C([O-])c1ccc(C2COC2)cc1 96028794 169357685 /nfs/dbraw/zinc/35/76/85/169357685.db2.gz ULDXRIXPOPDPMR-UHFFFAOYSA-N -1 0 178.187 1.499 50 0 in-vitro ADAARM O=C([O-])c1ccc(F)nc1Cl 85224655 169357702 /nfs/dbraw/zinc/35/77/02/169357702.db2.gz KEVFRXZMKHUVSY-UHFFFAOYSA-N -1 0 175.546 1.572 50 0 ADAARM O=C([O-])c1cc2cnccc2s1 34099325 169357704 /nfs/dbraw/zinc/35/77/04/169357704.db2.gz VKOINCMQZKBKHH-UHFFFAOYSA-N -1 0 179.200 1.995 50 0 in-vitro ADAARM O=C([O-])c1cc2ccncc2[nH]1 45328771 169357710 /nfs/dbraw/zinc/35/77/10/169357710.db2.gz PWWYFIZEQHFRJH-UHFFFAOYSA-N -1 0 162.148 1.261 50 0 in-vitro ADAARM O=C([O-])c1ccc(-c2nc[nH]n2)cc1 4384225 169357720 /nfs/dbraw/zinc/35/77/20/169357720.db2.gz BNQHSXYQJHXBMM-UHFFFAOYSA-N -1 0 189.174 1.170 50 0 in-vitro ADAARM O=C([O-])c1ccc(-c2c[nH]cn2)s1 20357772 169357745 /nfs/dbraw/zinc/35/77/45/169357745.db2.gz HBDIVTWZROMIHR-UHFFFAOYSA-N -1 0 194.215 1.836 50 0 ADAARM O=C([O-])c1ccc(Cn2ccnc2)o1 34925786 169357748 /nfs/dbraw/zinc/35/77/48/169357748.db2.gz NNJVURHBCVIUHK-UHFFFAOYSA-N -1 0 192.174 1.223 50 0 in-vitro ADAARM O=C([O-])c1cc2ccccc2nn1 12505947 169357756 /nfs/dbraw/zinc/35/77/56/169357756.db2.gz BLFJCJKTSCOLEY-UHFFFAOYSA-N -1 0 174.159 1.328 50 0 in-vitro ADAARM O=C([O-])c1ccc(CO)cc1F 16158692 169357758 /nfs/dbraw/zinc/35/77/58/169357758.db2.gz ZCRWSMHXYHEAQD-UHFFFAOYSA-N -1 0 170.139 1.016 50 0 in-vitro ADAARM O=C([O-])c1ccc(Cl)o1 400042 169357765 /nfs/dbraw/zinc/35/77/65/169357765.db2.gz NNTBDUTXMIMRKK-UHFFFAOYSA-N -1 0 146.529 1.631 50 0 in-vitro ADAARM O=C([O-])c1ccc(NC2CCC2)nc1 28825512 169357774 /nfs/dbraw/zinc/35/77/74/169357774.db2.gz LZWLZLRNQVXTNI-UHFFFAOYSA-N -1 0 192.218 1.744 50 0 ADAARM O=C([O-])c1cc[nH]c1C1CCC1 225432130 169357784 /nfs/dbraw/zinc/35/77/84/169357784.db2.gz WHAZSBOOZSGSRP-UHFFFAOYSA-N -1 0 165.192 1.980 50 0 in-vitro ADAARM O=C([O-])c1ccc(C(F)(F)F)nn1 75896233 169357794 /nfs/dbraw/zinc/35/77/94/169357794.db2.gz NJVZTXHNKXUAMB-UHFFFAOYSA-N -1 0 192.096 1.194 50 0 in-vitro ADAARM O=C([O-])c1cc[nH]c1C1CC1 82408230 169357799 /nfs/dbraw/zinc/35/77/99/169357799.db2.gz XVRQMDZZTUWKKR-UHFFFAOYSA-N -1 0 151.165 1.590 50 0 in-vitro ADAARM O=C([O-])c1ccc(-c2c[nH]cn2)cc1 16124554 169357814 /nfs/dbraw/zinc/35/78/14/169357814.db2.gz AKDWVSRIPFDSCD-UHFFFAOYSA-N -1 0 188.186 1.775 50 0 in-vitro ADAARM O=C([O-])c1ccc(-c2ccccn2)[nH]1 74278364 169357827 /nfs/dbraw/zinc/35/78/27/169357827.db2.gz OFHZPVPCCSYBLC-UHFFFAOYSA-N -1 0 188.186 1.775 50 0 ADAARM O=C([O-])c1ccc(-c2ccc[nH]2)[nH]1 77266005 169357830 /nfs/dbraw/zinc/35/78/30/169357830.db2.gz DKQDRXNKAIWFIC-UHFFFAOYSA-N -1 0 176.175 1.708 50 0 ADAARM O=C([O-])c1cc2ccccn2n1 4200688 169357848 /nfs/dbraw/zinc/35/78/48/169357848.db2.gz AYGNAOBAPQNTIL-UHFFFAOYSA-N -1 0 162.148 1.033 50 0 in-vitro ADAARM O=C([O-])c1ccc(Cl)[nH]1 104713628 169357851 /nfs/dbraw/zinc/35/78/51/169357851.db2.gz SWLUNFAAJVHVFI-UHFFFAOYSA-N -1 0 145.545 1.366 50 0 in-vitro ADAARM O=C([O-])c1ccc(C(F)(F)F)nc1 154400 169357856 /nfs/dbraw/zinc/35/78/56/169357856.db2.gz JNYLMODTPLSLIF-UHFFFAOYSA-N -1 0 191.108 1.799 50 0 in-vitro ADAARM O=C([O-])c1ccc(-n2cccc2)nc1 3884061 169357868 /nfs/dbraw/zinc/35/78/68/169357868.db2.gz GXLGOBAHBJQAJB-UHFFFAOYSA-N -1 0 188.186 1.571 50 0 in-vitro ADAARM O=C([O-])c1cc2ncncc2s1 82396741 169357873 /nfs/dbraw/zinc/35/78/73/169357873.db2.gz QXKDYVQSQQPDSE-UHFFFAOYSA-N -1 0 180.188 1.390 50 0 ADAARM O=C([O-])c1ccc(-n2cccn2)cc1 158878 169357880 /nfs/dbraw/zinc/35/78/80/169357880.db2.gz XOEKYPIBVOGCDG-UHFFFAOYSA-N -1 0 188.186 1.571 50 0 in-vitro ADAARM O=C([O-])c1ccc(F)c(F)c1F 156270 169357884 /nfs/dbraw/zinc/35/78/84/169357884.db2.gz WEPXLRANFJEOFZ-UHFFFAOYSA-N -1 0 176.093 1.802 50 0 in-vitro ADAARM O=C([O-])c1cc2cccnn2c1 95093309 169357886 /nfs/dbraw/zinc/35/78/86/169357886.db2.gz SLVBZCDHIKVNNN-UHFFFAOYSA-N -1 0 162.148 1.033 50 0 ADAARM O=C([O-])c1ccc(C(F)F)nc1 79387242 169357889 /nfs/dbraw/zinc/35/78/89/169357889.db2.gz YRYYIHGIWKUSPG-UHFFFAOYSA-N -1 0 173.118 1.717 50 0 in-vitro ADAARM O=C([O-])c1cc2nccnc2cc1F 98210167 169357893 /nfs/dbraw/zinc/35/78/93/169357893.db2.gz LWVYELNVZVWUHG-UHFFFAOYSA-N -1 0 192.149 1.467 50 0 in-vitro ADAARM O=C([O-])c1cc2c[nH]ccc-2n1 84317012 169357914 /nfs/dbraw/zinc/35/79/14/169357914.db2.gz ANFOMGVCGLRXAC-UHFFFAOYSA-N -1 0 162.148 1.261 50 0 in-vitro ADAARM O=C([O-])c1ccc(Cl)c(F)n1 21991272 169357930 /nfs/dbraw/zinc/35/79/30/169357930.db2.gz WTILAJRFMOOXAI-UHFFFAOYSA-N -1 0 175.546 1.572 50 0 ADAARM O=C([O-])c1ccc(-n2ccnc2)cc1 158888 169357935 /nfs/dbraw/zinc/35/79/35/169357935.db2.gz LFIDZIWWYNTQOQ-UHFFFAOYSA-N -1 0 188.186 1.571 50 0 in-vitro ADAARM O=C([O-])c1cc2scnc2cn1 82396747 169357939 /nfs/dbraw/zinc/35/79/39/169357939.db2.gz WPBMKFYRQHJLDB-UHFFFAOYSA-N -1 0 180.188 1.390 50 0 in-vitro ADAARM O=C([O-])c1ccc(-c2ncc[nH]2)nc1 74276656 169357956 /nfs/dbraw/zinc/35/79/56/169357956.db2.gz ZKGQNKNFKCRBPB-UHFFFAOYSA-N -1 0 189.174 1.170 50 0 ADAARM O=C([O-])c1ccc(-c2cn[nH]c2)cc1 16124549 169357969 /nfs/dbraw/zinc/35/79/69/169357969.db2.gz ZGICHEMKLPXWPZ-UHFFFAOYSA-N -1 0 188.186 1.775 50 0 in-vitro ADAARM O=C([O-])c1ccc(Cn2cccn2)o1 169616135 169357971 /nfs/dbraw/zinc/35/79/71/169357971.db2.gz FZCNKLLKDQIBAZ-UHFFFAOYSA-N -1 0 192.174 1.223 50 0 ADAARM O=C([O-])c1cc2ccncc2s1 39123431 169357985 /nfs/dbraw/zinc/35/79/85/169357985.db2.gz GHYPQAOXZUEFNP-UHFFFAOYSA-N -1 0 179.200 1.995 50 0 in-vitro ADAARM O=C([O-])c1ccc(-c2ncc[nH]2)cc1 1388075 169357990 /nfs/dbraw/zinc/35/79/90/169357990.db2.gz YJCYHGYOXHANSY-UHFFFAOYSA-N -1 0 188.186 1.775 50 0 in-vitro ADAARM O=C([O-])c1ccc(F)s1 12394717 169358001 /nfs/dbraw/zinc/35/80/01/169358001.db2.gz XQURBTZGKJENJS-UHFFFAOYSA-N -1 0 146.142 1.585 50 0 in-vitro ADAARM O=C([O-])c1cc2ccc[nH]c-2n1 4237899 169358005 /nfs/dbraw/zinc/35/80/05/169358005.db2.gz DXMRZBGFYBCTLR-UHFFFAOYSA-N -1 0 162.148 1.261 50 0 in-vitro ADAARM O=C([O-])c1ccc(C(F)(F)F)o1 86935 169358011 /nfs/dbraw/zinc/35/80/11/169358011.db2.gz XLYPCKBOJBGJEB-UHFFFAOYSA-N -1 0 180.081 1.997 50 0 ADAARM O=C([O-])c1ccc(O)c(F)c1 404062 169358144 /nfs/dbraw/zinc/35/81/44/169358144.db2.gz IUSDEKNMCOUBEE-UHFFFAOYSA-N -1 0 156.112 1.230 50 0 in-vitro ADAARM O=C([O-])c1ccc([C@H]2CO2)cc1 34540239 169358152 /nfs/dbraw/zinc/35/81/52/169358152.db2.gz VCZAQQDKQNHPDZ-MRVPVSSYSA-N -1 0 164.160 1.456 50 0 ADAARM O=C([O-])c1ccc2[nH]ccc2c1 155656 169358156 /nfs/dbraw/zinc/35/81/56/169358156.db2.gz IENZCGNHSIMFJE-UHFFFAOYSA-N -1 0 161.160 1.866 50 0 in-vitro ADAARM O=C([O-])c1ccc(OC[C@H]2CO2)cc1 20357706 169358181 /nfs/dbraw/zinc/35/81/81/169358181.db2.gz LQRUKKGYJWLGBA-VIFPVBQESA-N -1 0 194.186 1.162 50 0 ADAARM O=C([O-])c1ccc(OC2COC2)cc1 71791925 169358184 /nfs/dbraw/zinc/35/81/84/169358184.db2.gz HINBYFTWTMFIDY-UHFFFAOYSA-N -1 0 194.186 1.162 50 0 ADAARM O=C([O-])c1ccc2n[nH]cc2c1 4202432 169358199 /nfs/dbraw/zinc/35/81/99/169358199.db2.gz MAVGBUDLHOOROM-UHFFFAOYSA-N -1 0 162.148 1.261 50 0 in-vitro ADAARM O=C([O-])c1ccc(OCCCO)cc1 36923771 169358202 /nfs/dbraw/zinc/35/82/02/169358202.db2.gz MYGMROGVZNOWMY-UHFFFAOYSA-N -1 0 196.202 1.146 50 0 ADAARM O=C([O-])c1ccc(OCC2CC2)cn1 83822805 169358211 /nfs/dbraw/zinc/35/82/11/169358211.db2.gz MSGZKTIVCZJNCO-UHFFFAOYSA-N -1 0 193.202 1.569 50 0 ADAARM O=C([O-])c1ccc(O)c(F)c1F 2379552 169358252 /nfs/dbraw/zinc/35/82/52/169358252.db2.gz XIZIDHMVDRRFBT-UHFFFAOYSA-N -1 0 174.102 1.369 50 0 in-vitro ADAARM O=C([O-])c1ccc2[nH]ccc(=O)c2c1 47912994 169358275 /nfs/dbraw/zinc/35/82/75/169358275.db2.gz IBJRJBUQIZOQRK-UHFFFAOYSA-N -1 0 189.170 1.226 50 0 in-vitro ADAARM O=C([O-])c1ccc(O)c(Cl)n1 39128256 169358280 /nfs/dbraw/zinc/35/82/80/169358280.db2.gz XDUHZKSABRITIB-UHFFFAOYSA-N -1 0 173.555 1.139 50 0 ADAARM O=C([O-])c1ccc(OC(F)F)cc1 167196 169358286 /nfs/dbraw/zinc/35/82/86/169358286.db2.gz BSNNYLYELGBSBA-UHFFFAOYSA-N -1 0 188.129 1.986 50 0 in-vitro ADAARM O=C([O-])c1ccc(OCCF)cc1 72226310 169358307 /nfs/dbraw/zinc/35/83/07/169358307.db2.gz XBOPWMBIOUQWMI-UHFFFAOYSA-N -1 0 184.166 1.733 50 0 ADAARM O=C([O-])c1ccc(OCC2CC2)nc1 19870757 169358316 /nfs/dbraw/zinc/35/83/16/169358316.db2.gz QKESUAZALAOHJO-UHFFFAOYSA-N -1 0 193.202 1.569 50 0 in-vitro ADAARM O=C([O-])c1ccc(OC2CC2)cc1 95720550 169358317 /nfs/dbraw/zinc/35/83/17/169358317.db2.gz VUANULXCHKBPDD-UHFFFAOYSA-N -1 0 178.187 1.926 50 0 ADAARM O=C([O-])c1ccc(OC2CCC2)cn1 85652876 169358320 /nfs/dbraw/zinc/35/83/20/169358320.db2.gz WYGMBJVFIALGOU-UHFFFAOYSA-N -1 0 193.202 1.711 50 0 ADAARM O=C([O-])c1ccc(O)cc1 332752 169358353 /nfs/dbraw/zinc/35/83/53/169358353.db2.gz FJKROLUGYXJWQN-UHFFFAOYSA-N -1 0 138.122 1.090 50 0 endogenous,world ADAARM O=C([O-])c1ccc(O)cc1Cl 2507916 169358354 /nfs/dbraw/zinc/35/83/54/169358354.db2.gz WIPYZRZPNMUSER-UHFFFAOYSA-N -1 0 172.567 1.744 50 0 in-vitro ADAARM O=C([O-])c1ccc(O)c2ncccc12 5933707 169358367 /nfs/dbraw/zinc/35/83/67/169358367.db2.gz JGRPKOGHYBAVMW-UHFFFAOYSA-N -1 0 189.170 1.639 50 0 in-vitro ADAARM O=C([O-])c1ccc2[nH]c(=S)[nH]c2c1 4184073 169358371 /nfs/dbraw/zinc/35/83/71/169358371.db2.gz DCRZVUIGGYMOBI-UHFFFAOYSA-N -1 0 194.215 1.924 50 0 in-vitro ADAARM O=C([O-])c1ccc2c(=O)[nH]ccc2c1 82767310 169358425 /nfs/dbraw/zinc/35/84/25/169358425.db2.gz BMHOAEQKRSPMLK-UHFFFAOYSA-N -1 0 189.170 1.226 50 0 in-vitro ADAARM O=C([O-])c1ccc2c(Cl)n[nH]c2c1 31776824 169358432 /nfs/dbraw/zinc/35/84/32/169358432.db2.gz JVAKHZOIUAECGG-UHFFFAOYSA-N -1 0 196.593 1.915 50 0 ADAARM O=C([O-])c1ccc(O)cc1F 2574364 169358455 /nfs/dbraw/zinc/35/84/55/169358455.db2.gz NXWTWYULZRDBSA-UHFFFAOYSA-N -1 0 156.112 1.230 50 0 ADAARM O=C([O-])c1ccc2[nH]c(Cl)nc2c1 57349112 169358458 /nfs/dbraw/zinc/35/84/58/169358458.db2.gz QNLZXSMWOUVWPF-UHFFFAOYSA-N -1 0 196.593 1.915 50 0 ADAARM O=C([O-])c1ccc(SCCO)cc1 2571737 169358460 /nfs/dbraw/zinc/35/84/60/169358460.db2.gz NMWAITMVPVIPGG-UHFFFAOYSA-N -1 0 198.243 1.469 50 0 in-vitro ADAARM O=C([O-])c1ccc(OC[C@@H]2CO2)cc1 20357705 169358492 /nfs/dbraw/zinc/35/84/92/169358492.db2.gz LQRUKKGYJWLGBA-SECBINFHSA-N -1 0 194.186 1.162 50 0 ADAARM O=C([O-])c1ccc2[nH]ccc2n1 14401206 169358501 /nfs/dbraw/zinc/35/85/01/169358501.db2.gz QWJIWJWEGVAMEB-UHFFFAOYSA-N -1 0 162.148 1.261 50 0 in-vitro ADAARM O=C([O-])c1ccc2[nH]cnc2c1 5234667 169358502 /nfs/dbraw/zinc/35/85/02/169358502.db2.gz COYPLDIXZODDDL-UHFFFAOYSA-N -1 0 162.148 1.261 50 0 in-vitro ADAARM O=C([O-])c1ccc(OC(F)F)nc1 91366507 169358504 /nfs/dbraw/zinc/35/85/04/169358504.db2.gz CEXGVODHXUFPML-UHFFFAOYSA-N -1 0 189.117 1.381 50 0 ADAARM O=C([O-])c1ccc2c(=O)cc[nH]c2c1 32914907 169358506 /nfs/dbraw/zinc/35/85/06/169358506.db2.gz QNDMXIULYGYMJK-UHFFFAOYSA-N -1 0 189.170 1.226 50 0 in-vitro ADAARM O=C([O-])c1ccc(=S)[nH]c1 334996 169358508 /nfs/dbraw/zinc/35/85/08/169358508.db2.gz JWWGTYCXARQFOT-UHFFFAOYSA-N -1 0 155.178 1.069 50 0 ADAARM O=C([O-])c1ccc(O)c(Cl)c1 404324 169358512 /nfs/dbraw/zinc/35/85/12/169358512.db2.gz QGNLHMKIGMZKJX-UHFFFAOYSA-N -1 0 172.567 1.744 50 0 in-vitro ADAARM O=C([O-])c1ccc(NCC2CC2)nc1 19844691 169358514 /nfs/dbraw/zinc/35/85/14/169358514.db2.gz GXRUIYPLVQEHAQ-UHFFFAOYSA-N -1 0 192.218 1.602 50 0 in-vitro ADAARM O=C([O-])c1ccc2[nH]c(=O)ccc2c1 2513942 169358519 /nfs/dbraw/zinc/35/85/19/169358519.db2.gz ZEGJLQZSCUPAPR-UHFFFAOYSA-N -1 0 189.170 1.226 50 0 in-vitro ADAARM O=C([O-])c1ccc([C@@H]2CO2)cc1 34540237 169358522 /nfs/dbraw/zinc/35/85/22/169358522.db2.gz VCZAQQDKQNHPDZ-QMMMGPOBSA-N -1 0 164.160 1.456 50 0 ADAARM O=C([O-])c1ccc(OC(F)F)cn1 83138133 169358525 /nfs/dbraw/zinc/35/85/25/169358525.db2.gz QOGGIPBAUKZCGU-UHFFFAOYSA-N -1 0 189.117 1.381 50 0 in-vitro ADAARM O=C([O-])c1cccc2c1CCN2 84250627 169358551 /nfs/dbraw/zinc/35/85/51/169358551.db2.gz FCSKCVIVEMHMPD-UHFFFAOYSA-N -1 0 163.176 1.353 50 0 in-vitro ADAARM O=C([O-])c1cccc([C@@H]2CCOC2)c1 88611647 169358560 /nfs/dbraw/zinc/35/85/60/169358560.db2.gz BFDFXYGXUTXWQN-SNVBAGLBSA-N -1 0 192.214 1.889 50 0 in-vitro ADAARM O=C([O-])c1cccc(OC2CCC2)n1 51041725 169358562 /nfs/dbraw/zinc/35/85/62/169358562.db2.gz MVNHYHSZMOETMD-UHFFFAOYSA-N -1 0 193.202 1.711 50 0 ADAARM O=C([O-])c1cccc2c(=O)[nH]ccc12 32914914 169358570 /nfs/dbraw/zinc/35/85/70/169358570.db2.gz MLQUDHWCGDWPDJ-UHFFFAOYSA-N -1 0 189.170 1.226 50 0 in-vitro ADAARM O=C([O-])c1cccc2c1CCC2 1661342 169358573 /nfs/dbraw/zinc/35/85/73/169358573.db2.gz QJQQSHWSGOMJDZ-UHFFFAOYSA-N -1 0 162.188 1.874 50 0 in-vitro ADAARM O=C([O-])c1cccc2c(=O)cc[nH]c12 47912995 169358575 /nfs/dbraw/zinc/35/85/75/169358575.db2.gz HBZGTHSCSFZZGL-UHFFFAOYSA-N -1 0 189.170 1.226 50 0 in-vitro ADAARM O=C([O-])c1cccc(F)c1F 409195 169358596 /nfs/dbraw/zinc/35/85/96/169358596.db2.gz JLZVIWSFUPLSOR-UHFFFAOYSA-N -1 0 158.103 1.663 50 0 ADAARM O=C([O-])c1cccc(F)c1 157326 169358602 /nfs/dbraw/zinc/35/86/02/169358602.db2.gz MXNBDFWNYRNIBH-UHFFFAOYSA-N -1 0 140.113 1.524 50 0 in-vitro ADAARM O=C([O-])c1cccc2c1CCCC2=O 22015598 169358604 /nfs/dbraw/zinc/35/86/04/169358604.db2.gz RXCHZIBXSFNHPN-UHFFFAOYSA-N -1 0 190.198 1.904 50 0 ADAARM O=C([O-])c1cccc2c1CCCN2 9322538 169358606 /nfs/dbraw/zinc/35/86/06/169358606.db2.gz KEBVOFVJYCXIBZ-UHFFFAOYSA-N -1 0 177.203 1.743 50 0 in-vitro ADAARM O=C([O-])c1cccc2c1CCCO2 95628587 169358608 /nfs/dbraw/zinc/35/86/08/169358608.db2.gz GOHXEALVTBUNGX-UHFFFAOYSA-N -1 0 178.187 1.710 50 0 in-vitro ADAARM O=C([O-])c1cccc2[nH]ccc12 407090 169358611 /nfs/dbraw/zinc/35/86/11/169358611.db2.gz ROGHUJUFCRFUSO-UHFFFAOYSA-N -1 0 161.160 1.866 50 0 in-vitro ADAARM O=C([O-])c1cccc2c1CCC2=O 2524861 169358636 /nfs/dbraw/zinc/35/86/36/169358636.db2.gz UEZFIXMZVFIHGO-UHFFFAOYSA-N -1 0 176.171 1.514 50 0 in-vitro ADAARM O=C([O-])c1cccc2[nH]c(=S)[nH]c12 5425342 169358637 /nfs/dbraw/zinc/35/86/37/169358637.db2.gz OMHCHRXJJPSEBZ-UHFFFAOYSA-N -1 0 194.215 1.550 50 0 in-vitro ADAARM O=C([O-])c1cccc2[nH]cnc12 6732190 169358665 /nfs/dbraw/zinc/35/86/65/169358665.db2.gz VVQNAFBGAWCMLU-UHFFFAOYSA-N -1 0 162.148 1.261 50 0 in-vitro ADAARM O=C([O-])c1cccc(N2CCCC2)n1 12370223 169358669 /nfs/dbraw/zinc/35/86/69/169358669.db2.gz HXPHLYQBFPDHNK-UHFFFAOYSA-N -1 0 192.218 1.380 50 0 in-vitro ADAARM O=C([O-])c1cccc(Cl)c1O 409232 169358671 /nfs/dbraw/zinc/35/86/71/169358671.db2.gz PPINMMULCRBDOS-UHFFFAOYSA-N -1 0 172.567 1.744 50 0 in-vitro ADAARM O=C([O-])c1cccc(F)c1O 1701210 169358679 /nfs/dbraw/zinc/35/86/79/169358679.db2.gz GFHCXVJXSLGRJR-UHFFFAOYSA-N -1 0 156.112 1.230 50 0 in-vitro ADAARM O=C([O-])c1cccc2c(O)cncc12 253533010 169358688 /nfs/dbraw/zinc/35/86/88/169358688.db2.gz HPBNCFIVCWLWMZ-UHFFFAOYSA-N -1 0 189.170 1.639 50 0 in-vitro ADAARM O=C([O-])c1cccc2c1CCOC2=O 95911393 169358690 /nfs/dbraw/zinc/35/86/90/169358690.db2.gz VOPDFFBAKXNSRA-UHFFFAOYSA-N -1 0 192.170 1.098 50 0 biogenic,in-vitro ADAARM O=C([O-])c1cccc2[nH]c(=O)ccc12 26507188 169358699 /nfs/dbraw/zinc/35/86/99/169358699.db2.gz MYHZJFNXPLDYNN-UHFFFAOYSA-N -1 0 189.170 1.226 50 0 in-vitro ADAARM O=C([O-])c1cccc(O)c1Cl 34615113 169358707 /nfs/dbraw/zinc/35/87/07/169358707.db2.gz HMEJVKGZESKXFC-UHFFFAOYSA-N -1 0 172.567 1.744 50 0 in-vitro ADAARM O=C([O-])c1cccc(N2CCCC2)c1 112514 169358719 /nfs/dbraw/zinc/35/87/19/169358719.db2.gz HRVWGEKZONYEMK-UHFFFAOYSA-N -1 0 191.230 1.985 50 0 in-vitro ADAARM O=C([O-])c1cccc(OC(F)F)n1 96029440 169358733 /nfs/dbraw/zinc/35/87/33/169358733.db2.gz MEFRDBYTHVUINK-UHFFFAOYSA-N -1 0 189.117 1.381 50 0 ADAARM O=C([O-])c1cccc(N2CC=CC2)c1 100638627 169358734 /nfs/dbraw/zinc/35/87/34/169358734.db2.gz MGUZZPNZESYTHT-UHFFFAOYSA-N -1 0 189.214 1.761 50 0 in-vitro ADAARM O=C([O-])c1cccc2c1CCOC2 82397963 169358742 /nfs/dbraw/zinc/35/87/42/169358742.db2.gz WCQTUZFPQWILBP-UHFFFAOYSA-N -1 0 178.187 1.458 50 0 ADAARM O=C([O-])c1cccc2c1C(=O)CC2 39264083 169358779 /nfs/dbraw/zinc/35/87/79/169358779.db2.gz PHXDJUCKRPYDTG-UHFFFAOYSA-N -1 0 176.171 1.514 50 0 in-vitro ADAARM O=C([O-])c1cccc(O)c1F 2386486 169358788 /nfs/dbraw/zinc/35/87/88/169358788.db2.gz VKSRITXZTWTEEW-UHFFFAOYSA-N -1 0 156.112 1.230 50 0 in-vitro ADAARM O=C([O-])c1cccc(OCC2CC2)n1 51041593 169358792 /nfs/dbraw/zinc/35/87/92/169358792.db2.gz BSYJVGKXSVLTMT-UHFFFAOYSA-N -1 0 193.202 1.569 50 0 ADAARM O=C([O-])c1cccc2n[nH]cc12 6751615 169358795 /nfs/dbraw/zinc/35/87/95/169358795.db2.gz KGKZHHIUOZGUNP-UHFFFAOYSA-N -1 0 162.148 1.261 50 0 in-vitro ADAARM O=C([O-])c1cccc2c1CCO2 40448430 169358810 /nfs/dbraw/zinc/35/88/10/169358810.db2.gz CHDSHBWEGSCEDX-UHFFFAOYSA-N -1 0 164.160 1.320 50 0 in-vitro ADAARM O=C([O-])c1cccc(O)c1 388754 169358814 /nfs/dbraw/zinc/35/88/14/169358814.db2.gz IJFXRHURBJZNAO-UHFFFAOYSA-N -1 0 138.122 1.090 50 0 endogenous,in-man ADAARM O=C([O-])c1cccc2c1C(=O)N=N2 39570923 169358815 /nfs/dbraw/zinc/35/88/15/169358815.db2.gz HKMSGFSDUTZPDJ-UHFFFAOYSA-N -1 0 176.131 1.622 50 0 ADAARM O=C([O-])c1cccc(OC(F)F)c1 373228 169358821 /nfs/dbraw/zinc/35/88/21/169358821.db2.gz OKKDGIXOKWOMRD-UHFFFAOYSA-N -1 0 188.129 1.986 50 0 in-vitro ADAARM O=C([O-])c1cccc(Cl)n1 39491 169358823 /nfs/dbraw/zinc/35/88/23/169358823.db2.gz ZLKMOIHCHCMSFW-UHFFFAOYSA-N -1 0 157.556 1.433 50 0 ADAARM O=C([O-])c1cccc([C@H]2CCOC2)c1 88611648 169358835 /nfs/dbraw/zinc/35/88/35/169358835.db2.gz BFDFXYGXUTXWQN-JTQLQIEISA-N -1 0 192.214 1.889 50 0 in-vitro ADAARM O=C([O-])c1ccncc1Cl 2243484 169358956 /nfs/dbraw/zinc/35/89/56/169358956.db2.gz MYAZXWFEMDJTFE-UHFFFAOYSA-N -1 0 157.556 1.433 50 0 in-vitro ADAARM O=C([O-])c1cnc2ccc(O)cc2c1 83277223 169358958 /nfs/dbraw/zinc/35/89/58/169358958.db2.gz OKIIDYYKVMNMGL-UHFFFAOYSA-N -1 0 189.170 1.639 50 0 in-vitro ADAARM O=C([O-])c1ccnn1C1CCCC1 12357789 169358961 /nfs/dbraw/zinc/35/89/61/169358961.db2.gz RCESRIZDABALBM-UHFFFAOYSA-N -1 0 180.207 1.696 50 0 in-vitro ADAARM O=C([O-])c1cnc2ccsc2c1 34211408 169358963 /nfs/dbraw/zinc/35/89/63/169358963.db2.gz WEYMRIJRWNCSFV-UHFFFAOYSA-N -1 0 179.200 1.995 50 0 in-vitro ADAARM O=C([O-])c1cnc(F)c(F)c1 21991275 169358971 /nfs/dbraw/zinc/35/89/71/169358971.db2.gz DGNBUWVYFMVMHG-UHFFFAOYSA-N -1 0 159.091 1.058 50 0 in-vitro ADAARM O=C([O-])c1cnc(F)cc1F 21990770 169358981 /nfs/dbraw/zinc/35/89/81/169358981.db2.gz CWAIXXHIRUVOMA-UHFFFAOYSA-N -1 0 159.091 1.058 50 0 ADAARM O=C([O-])c1cnc2ccc(Cl)nn12 70451334 169358990 /nfs/dbraw/zinc/35/89/90/169358990.db2.gz KCIGXZXAPJTRTG-UHFFFAOYSA-N -1 0 197.581 1.081 50 0 ADAARM O=C([O-])c1cnc2ccoc2c1 34284908 169359035 /nfs/dbraw/zinc/35/90/35/169359035.db2.gz LIYSYIKDUZFTJS-UHFFFAOYSA-N -1 0 163.132 1.526 50 0 in-vitro ADAARM O=C([O-])c1ccnc2ccc(O)cc12 83277222 169359042 /nfs/dbraw/zinc/35/90/42/169359042.db2.gz UVKYGKPXDDWMIV-UHFFFAOYSA-N -1 0 189.170 1.639 50 0 in-vitro ADAARM O=C([O-])c1ccoc1C(F)(F)F 2666620 169359048 /nfs/dbraw/zinc/35/90/48/169359048.db2.gz HYIKIZXFYAKIPK-UHFFFAOYSA-N -1 0 180.081 1.997 50 0 in-vitro ADAARM O=C([O-])c1ccnn1CC(F)(F)F 12357567 169359059 /nfs/dbraw/zinc/35/90/59/169359059.db2.gz AYCDWZAEGMKZNB-UHFFFAOYSA-N -1 0 194.112 1.144 50 0 in-vitro ADAARM O=C([O-])c1c[nH]nc1-c1cccs1 19088083 169359086 /nfs/dbraw/zinc/35/90/86/169359086.db2.gz MICDYEVWWIBWRC-UHFFFAOYSA-N -1 0 194.215 1.836 50 0 in-vitro ADAARM O=C([O-])c1ccoc1Cl 71774069 169359088 /nfs/dbraw/zinc/35/90/88/169359088.db2.gz KDCRUDJEPBEFAY-UHFFFAOYSA-N -1 0 146.529 1.631 50 0 in-vitro ADAARM O=C([O-])c1c[nH]nc1-c1ccco1 20439742 169359098 /nfs/dbraw/zinc/35/90/98/169359098.db2.gz DJEGTDIRPLHKNK-UHFFFAOYSA-N -1 0 178.147 1.368 50 0 in-vitro ADAARM O=C([O-])c1cnc(Cl)c([O-])c1 82399551 169359104 /nfs/dbraw/zinc/35/91/04/169359104.db2.gz ADPSGDNEIGPGEW-UHFFFAOYSA-N -1 0 173.555 1.139 50 0 in-vitro ADAARM O=C([O-])c1cnc2cccc(Cl)n12 89201800 169359110 /nfs/dbraw/zinc/35/91/10/169359110.db2.gz LTUIWIWDSDWWCT-UHFFFAOYSA-N -1 0 196.593 1.686 50 0 ADAARM O=C([O-])c1cnc(Cl)s1 1394516 169359113 /nfs/dbraw/zinc/35/91/13/169359113.db2.gz HNJOKQPEJIWTRF-UHFFFAOYSA-N -1 0 163.585 1.495 50 0 in-vitro ADAARM O=C([O-])c1cnc(C(F)(F)F)s1 71790045 169359115 /nfs/dbraw/zinc/35/91/15/169359115.db2.gz POPWMBOAMPURLZ-UHFFFAOYSA-N -1 0 197.137 1.860 50 0 in-vitro ADAARM O=C([O-])c1ccncc1OC1CCC1 162502464 169359118 /nfs/dbraw/zinc/35/91/18/169359118.db2.gz YRQJJNSJDHXZTQ-UHFFFAOYSA-N -1 0 193.202 1.711 50 0 ADAARM O=C([O-])c1cnc(F)c(Cl)c1 20032421 169359132 /nfs/dbraw/zinc/35/91/32/169359132.db2.gz NHESJWPBKSDWPD-UHFFFAOYSA-N -1 0 175.546 1.572 50 0 in-vitro ADAARM O=C([O-])c1ccoc1C1CC1 170619233 169359147 /nfs/dbraw/zinc/35/91/47/169359147.db2.gz DVKAHSGVCRCIJY-UHFFFAOYSA-N -1 0 152.149 1.855 50 0 ADAARM O=C([O-])c1ccnc2ncccc12 332981 169359169 /nfs/dbraw/zinc/35/91/69/169359169.db2.gz OHLKQPVOQXXCDW-UHFFFAOYSA-N -1 0 174.159 1.328 50 0 in-vitro ADAARM O=C([O-])c1ccsc1 158755 169359182 /nfs/dbraw/zinc/35/91/82/169359182.db2.gz YNVOMSDITJMNET-UHFFFAOYSA-N -1 0 128.152 1.446 50 0 ADAARM O=C([O-])c1cnc2cc(Cl)ccn12 84951849 169359191 /nfs/dbraw/zinc/35/91/91/169359191.db2.gz UMXICVHNLVYJGI-UHFFFAOYSA-N -1 0 196.593 1.686 50 0 ADAARM O=C([O-])c1cnc2sccc2c1 34211407 169359200 /nfs/dbraw/zinc/35/92/00/169359200.db2.gz JDWFURAFRCAVOH-UHFFFAOYSA-N -1 0 179.200 1.995 50 0 in-vitro ADAARM O=C([O-])c1cnc2cccnc2c1 26420127 169359218 /nfs/dbraw/zinc/35/92/18/169359218.db2.gz BWIFRKKQXKCKQQ-UHFFFAOYSA-N -1 0 174.159 1.328 50 0 in-vitro ADAARM O=C([O-])c1cn(-c2ccccc2)cn1 21365227 169359234 /nfs/dbraw/zinc/35/92/34/169359234.db2.gz DBYLAWFMMVZTRR-UHFFFAOYSA-N -1 0 188.186 1.571 50 0 in-vitro ADAARM O=C([O-])c1cnc2ccc(F)cn12 84951842 169359238 /nfs/dbraw/zinc/35/92/38/169359238.db2.gz AWPPIYOCUQNHPA-UHFFFAOYSA-N -1 0 180.138 1.172 50 0 in-vitro ADAARM O=C([O-])c1cn2cccc(F)c2n1 85224504 169359241 /nfs/dbraw/zinc/35/92/41/169359241.db2.gz QRVQMNMTBXGPQA-UHFFFAOYSA-N -1 0 180.138 1.172 50 0 ADAARM O=C([O-])c1cn2ccsc2n1 2549450 169359245 /nfs/dbraw/zinc/35/92/45/169359245.db2.gz BAKIBSRDBASFAQ-UHFFFAOYSA-N -1 0 168.177 1.094 50 0 in-vitro ADAARM O=C([O-])c1ccnc2cccnc12 26420136 169359255 /nfs/dbraw/zinc/35/92/55/169359255.db2.gz HQMKWWYYKCFZJF-UHFFFAOYSA-N -1 0 174.159 1.328 50 0 in-vitro ADAARM O=C([O-])c1cnc2ccccc2n1 158579 169359260 /nfs/dbraw/zinc/35/92/60/169359260.db2.gz UPUZGXILYFKSGE-UHFFFAOYSA-N -1 0 174.159 1.328 50 0 in-vitro ADAARM O=C([O-])c1cnc([C@H]2CCOC2)s1 51691243 169359269 /nfs/dbraw/zinc/35/92/69/169359269.db2.gz OHORYPXXCOIWNR-YFKPBYRVSA-N -1 0 199.231 1.345 50 0 ADAARM O=C([O-])c1ccnc2c(O)cccc12 1710266 169359278 /nfs/dbraw/zinc/35/92/78/169359278.db2.gz KPTUKANGPPVLMD-UHFFFAOYSA-N -1 0 189.170 1.639 50 0 in-vitro ADAARM O=C([O-])c1cnc2ncccc2c1 8435708 169359288 /nfs/dbraw/zinc/35/92/88/169359288.db2.gz CGXLVFZJJOXEDF-UHFFFAOYSA-N -1 0 174.159 1.328 50 0 ADAARM O=C([O-])c1c[nH]c2cc(=O)ccc-2c1 59870749 169359291 /nfs/dbraw/zinc/35/92/91/169359291.db2.gz RFVSBXGQVAGYJQ-UHFFFAOYSA-N -1 0 189.170 1.639 50 0 in-vitro ADAARM O=C([O-])c1cnc(Cl)c(F)c1 34604330 169359297 /nfs/dbraw/zinc/35/92/97/169359297.db2.gz YICIHICLGVXCGP-UHFFFAOYSA-N -1 0 175.546 1.572 50 0 ADAARM O=C([O-])c1cnc2ccccc2c1O 8602789 169359308 /nfs/dbraw/zinc/35/93/08/169359308.db2.gz ILNJBIQQAIIMEY-UHFFFAOYSA-N -1 0 189.170 1.639 50 0 biogenic ADAARM O=C([O-])c1ccnc2c1OCCC2 77011161 169359315 /nfs/dbraw/zinc/35/93/15/169359315.db2.gz WWRKLFILMFKNIN-UHFFFAOYSA-N -1 0 179.175 1.105 50 0 ADAARM O=C([O-])c1cnc(C2CC2)o1 58517632 169359388 /nfs/dbraw/zinc/35/93/88/169359388.db2.gz CRIDPMCDKOTMAL-UHFFFAOYSA-N -1 0 153.137 1.250 50 0 in-vitro ADAARM O=C([O-])c1ccncc1OC(F)F 86492588 169359396 /nfs/dbraw/zinc/35/93/96/169359396.db2.gz XVMLACSZUOQADC-UHFFFAOYSA-N -1 0 189.117 1.381 50 0 ADAARM O=C([O-])c1ccnc2ccsc12 95631265 169359413 /nfs/dbraw/zinc/35/94/13/169359413.db2.gz BXMCOQCSDLNNGC-UHFFFAOYSA-N -1 0 179.200 1.995 50 0 in-vitro ADAARM O=C([O-])c1cnc2c(Cl)cccn12 89202279 169359428 /nfs/dbraw/zinc/35/94/28/169359428.db2.gz FEWHPIPNJKLYIT-UHFFFAOYSA-N -1 0 196.593 1.686 50 0 ADAARM O=C([O-])c1cnc2ccncc2c1 15020235 169359434 /nfs/dbraw/zinc/35/94/34/169359434.db2.gz DTQIBVJDCJZFTK-UHFFFAOYSA-N -1 0 174.159 1.328 50 0 ADAARM O=C([O-])c1ccnc2ccccc12 158606 169359458 /nfs/dbraw/zinc/35/94/58/169359458.db2.gz VQMSRUREDGBWKT-UHFFFAOYSA-N -1 0 173.171 1.933 50 0 endogenous,in-vivo ADAARM O=C([O-])c1cnc2occc2c1 34284914 169359469 /nfs/dbraw/zinc/35/94/69/169359469.db2.gz YBPWMRNKTGNBML-UHFFFAOYSA-N -1 0 163.132 1.526 50 0 in-vitro ADAARM O=C([O-])c1cn2cc(Cl)cnc2n1 54957060 169359487 /nfs/dbraw/zinc/35/94/87/169359487.db2.gz ITGJWSSYZSIQQZ-UHFFFAOYSA-N -1 0 197.581 1.081 50 0 ADAARM O=C([O-])c1ccncc1N1CCCC1 2525022 169359488 /nfs/dbraw/zinc/35/94/88/169359488.db2.gz CRWCKDDTUOLQDZ-UHFFFAOYSA-N -1 0 192.218 1.380 50 0 in-vitro ADAARM O=C([O-])c1cn2nc(Cl)ccc2n1 161976 169359506 /nfs/dbraw/zinc/35/95/06/169359506.db2.gz HTUZJYQXKFDVLT-UHFFFAOYSA-N -1 0 197.581 1.081 50 0 in-vitro ADAARM O=C([O-])c1cnc(Br)o1 72482147 169359516 /nfs/dbraw/zinc/35/95/16/169359516.db2.gz KJBUGQHOPFBVOK-UHFFFAOYSA-N -1 0 191.968 1.135 50 0 ADAARM O=C([O-])c1ccnc2ccncc12 95643276 169359520 /nfs/dbraw/zinc/35/95/20/169359520.db2.gz CKQXIFCAJCCLIX-UHFFFAOYSA-N -1 0 174.159 1.328 50 0 in-vitro ADAARM O=C([O-])c1ccnc2cc(F)cnc12 147556270 169359534 /nfs/dbraw/zinc/35/95/34/169359534.db2.gz DDWVAACSOXMOEM-UHFFFAOYSA-N -1 0 192.149 1.467 50 0 in-vitro ADAARM O=C([O-])c1cnc([C@H]2CCCO2)s1 62201421 169359536 /nfs/dbraw/zinc/35/95/36/169359536.db2.gz MEPUJIXKIDJYNN-RXMQYKEDSA-N -1 0 199.231 1.693 50 0 in-vitro ADAARM O=C([O-])c1c[nH]c(=O)c(Cl)c1 8698117 169359539 /nfs/dbraw/zinc/35/95/39/169359539.db2.gz OLTRUTPHSBQWAZ-UHFFFAOYSA-N -1 0 173.555 1.139 50 0 in-vitro ADAARM O=C([O-])c1cnc2ccccn12 1567765 169359545 /nfs/dbraw/zinc/35/95/45/169359545.db2.gz DOGXPDFZEQXZDS-UHFFFAOYSA-N -1 0 162.148 1.033 50 0 in-vitro ADAARM O=C([O-])c1cnc2cc(F)ccn12 89202097 169359546 /nfs/dbraw/zinc/35/95/46/169359546.db2.gz DEZSHNQMIWONQE-UHFFFAOYSA-N -1 0 180.138 1.172 50 0 ADAARM O=C([O-])c1ccnc2cc[nH]c12 44713034 169359549 /nfs/dbraw/zinc/35/95/49/169359549.db2.gz YBYWIZUWOGPUPB-UHFFFAOYSA-N -1 0 162.148 1.261 50 0 in-vitro ADAARM O=C([O-])c1cnc(NC2CC2)s1 71373496 169359552 /nfs/dbraw/zinc/35/95/52/169359552.db2.gz XBDIVKWPKGCLKB-UHFFFAOYSA-N -1 0 184.220 1.416 50 0 in-vitro ADAARM O=C([O-])c1cnc(C(F)(F)F)nc1 19616000 169359553 /nfs/dbraw/zinc/35/95/53/169359553.db2.gz RGLZXVNOHDUMRJ-UHFFFAOYSA-N -1 0 192.096 1.194 50 0 in-vitro ADAARM O=C([O-])c1cnc(-c2ccco2)nc1 26505659 169359567 /nfs/dbraw/zinc/35/95/67/169359567.db2.gz GVRCLBMNNYVPKE-UHFFFAOYSA-N -1 0 190.158 1.435 50 0 ADAARM O=C([O-])c1c[nH]nc1C(F)(F)F 1384589 169359584 /nfs/dbraw/zinc/35/95/84/169359584.db2.gz VHKMTORCXXPIFI-UHFFFAOYSA-N -1 0 180.085 1.127 50 0 in-vitro ADAARM O=C([O-])c1cnc(C2CC2)nc1 34929068 169359594 /nfs/dbraw/zinc/35/95/94/169359594.db2.gz WWUXGTVYEKCPJQ-UHFFFAOYSA-N -1 0 164.164 1.052 50 0 in-vitro ADAARM O=C([O-])c1cnc2[nH]ccc2c1F 95920069 169359598 /nfs/dbraw/zinc/35/95/98/169359598.db2.gz MOFQOEDBMKIYBZ-UHFFFAOYSA-N -1 0 180.138 1.400 50 0 in-vitro ADAARM O=C([O-])c1cnc2ccccc2c1 265642 169359601 /nfs/dbraw/zinc/35/96/01/169359601.db2.gz DJXNJVFEFSWHLY-UHFFFAOYSA-N -1 0 173.171 1.933 50 0 in-vitro ADAARM O=C([O-])c1cn2ccnc2s1 39082538 169359605 /nfs/dbraw/zinc/35/96/05/169359605.db2.gz FSTIEWRLYHVVHE-UHFFFAOYSA-N -1 0 168.177 1.094 50 0 in-vitro ADAARM O=C([O-])c1ccnc2c1CCC2 82404698 169359606 /nfs/dbraw/zinc/35/96/06/169359606.db2.gz JIEJHLKKHXGPAP-UHFFFAOYSA-N -1 0 163.176 1.269 50 0 ADAARM O=C([O-])c1cnc(CC2CC2)nc1 39957345 169359609 /nfs/dbraw/zinc/35/96/09/169359609.db2.gz NCFFJDWTHUOQHL-UHFFFAOYSA-N -1 0 178.191 1.127 50 0 ADAARM O=C([O-])c1c[nH]c(=S)n1C1CC1 82393341 169359612 /nfs/dbraw/zinc/35/96/12/169359612.db2.gz WHKZVHYUYIXOST-UHFFFAOYSA-N -1 0 184.220 1.205 50 0 ADAARM O=C([O-])c1cnc2c(c1)C(=O)CCC2 20357943 169359629 /nfs/dbraw/zinc/35/96/29/169359629.db2.gz DETOHPORHGSGDC-UHFFFAOYSA-N -1 0 191.186 1.299 50 0 ADAARM O=C([O-])c1ccncc1OCC1CC1 166129891 169359652 /nfs/dbraw/zinc/35/96/52/169359652.db2.gz CXPGJEFYGWXEHJ-UHFFFAOYSA-N -1 0 193.202 1.569 50 0 ADAARM O=C([O-])c1cnc2[nH]ccc2c1Cl 14401203 169359672 /nfs/dbraw/zinc/35/96/72/169359672.db2.gz SJZMFAGWKZNYPX-UHFFFAOYSA-N -1 0 196.593 1.915 50 0 in-vitro ADAARM O=C([O-])c1cnc2cc[nH]c2c1 14401099 169359711 /nfs/dbraw/zinc/35/97/11/169359711.db2.gz QLGJLBPWOCDQQM-UHFFFAOYSA-N -1 0 162.148 1.261 50 0 ADAARM O=C([O-])c1ccncc1C(F)(F)F 16159934 169359713 /nfs/dbraw/zinc/35/97/13/169359713.db2.gz FBOSFEOQEZQFOC-UHFFFAOYSA-N -1 0 191.108 1.799 50 0 in-vitro ADAARM O=C([O-])c1cnc2c(c1)CCCO2 66054424 169359722 /nfs/dbraw/zinc/35/97/22/169359722.db2.gz AECRHVMMLYHHTH-UHFFFAOYSA-N -1 0 179.175 1.105 50 0 in-vitro ADAARM O=C([O-])c1ccnn1-c1ccccc1 159010 169359726 /nfs/dbraw/zinc/35/97/26/169359726.db2.gz FLYDUXCFCARXHI-UHFFFAOYSA-N -1 0 188.186 1.571 50 0 in-vitro ADAARM O=C([O-])c1cnc([C@@H]2CCCO2)s1 62201420 169359730 /nfs/dbraw/zinc/35/97/30/169359730.db2.gz MEPUJIXKIDJYNN-YFKPBYRVSA-N -1 0 199.231 1.693 50 0 in-vitro ADAARM O=C([O-])c1cnc(Cl)nc1Cl 20244122 169359769 /nfs/dbraw/zinc/35/97/69/169359769.db2.gz IVIHUCXXDVVSBH-UHFFFAOYSA-N -1 0 192.989 1.482 50 0 in-vitro ADAARM O=C([O-])c1cn(C2CCCCC2)nn1 50213582 169359780 /nfs/dbraw/zinc/35/97/80/169359780.db2.gz OHQZQJMGYRDNTQ-UHFFFAOYSA-N -1 0 195.222 1.482 50 0 in-vitro ADAARM O=C([O-])c1cnc2sccn12 11919925 169359785 /nfs/dbraw/zinc/35/97/85/169359785.db2.gz ZGIABSKPSCMXFD-UHFFFAOYSA-N -1 0 168.177 1.094 50 0 in-vitro ADAARM O=C([O-])c1cnc2c(O)cccc2c1 83277220 169359787 /nfs/dbraw/zinc/35/97/87/169359787.db2.gz ZANGALOTOWAFFM-UHFFFAOYSA-N -1 0 189.170 1.639 50 0 in-vitro ADAARM O=C([O-])c1cnc(OC2CCC2)nc1 98214163 169359800 /nfs/dbraw/zinc/35/98/00/169359800.db2.gz UNSUYWMSJYCORM-UHFFFAOYSA-N -1 0 194.190 1.106 50 0 ADAARM O=C([O-])c1cnc([C@@H]2CCOC2)s1 51691241 169359816 /nfs/dbraw/zinc/35/98/16/169359816.db2.gz OHORYPXXCOIWNR-RXMQYKEDSA-N -1 0 199.231 1.345 50 0 ADAARM O=C([O-])c1cnc(F)c(F)c1Cl 21991278 169359827 /nfs/dbraw/zinc/35/98/27/169359827.db2.gz SQMYITSFQKNMHA-UHFFFAOYSA-N -1 0 193.536 1.711 50 0 in-vitro ADAARM O=C([O-])c1cnc(C(F)(F)F)cn1 79387497 169359846 /nfs/dbraw/zinc/35/98/46/169359846.db2.gz DDVCRZPGVDGULO-UHFFFAOYSA-N -1 0 192.096 1.194 50 0 in-vitro ADAARM O=C([O-])c1cnc2scnc2c1 89229891 169359863 /nfs/dbraw/zinc/35/98/63/169359863.db2.gz YMHQNVGWFTZOAO-UHFFFAOYSA-N -1 0 180.188 1.390 50 0 ADAARM O=C([O-])c1cnc(Cl)c(Cl)n1 59750170 169359879 /nfs/dbraw/zinc/35/98/79/169359879.db2.gz VVZNBAQAYLMLGO-UHFFFAOYSA-N -1 0 192.989 1.482 50 0 ADAARM O=C([O-])c1cnc(C2CC2)s1 36930129 169359890 /nfs/dbraw/zinc/35/98/90/169359890.db2.gz CMLJGFNWFOWZBQ-UHFFFAOYSA-N -1 0 169.205 1.719 50 0 in-vitro ADAARM O=C([O-])c1ccncc1C1CC1 83141736 169359891 /nfs/dbraw/zinc/35/98/91/169359891.db2.gz YFEUTSSBMQWQAD-UHFFFAOYSA-N -1 0 163.176 1.657 50 0 ADAARM O=C([O-])c1cnc2cnccc2c1 78676338 169359896 /nfs/dbraw/zinc/35/98/96/169359896.db2.gz HJYYQFVLSQWEDJ-UHFFFAOYSA-N -1 0 174.159 1.328 50 0 in-vitro ADAARM O=C([O-])c1cnc(C(F)F)nc1 199759417 169359902 /nfs/dbraw/zinc/35/99/02/169359902.db2.gz ZKUXPKXRJRMEJB-UHFFFAOYSA-N -1 0 174.106 1.112 50 0 ADAARM O=C([O-])c1cn2cccc2cn1 39058268 169359908 /nfs/dbraw/zinc/35/99/08/169359908.db2.gz WBBAPDMQXJFUOW-UHFFFAOYSA-N -1 0 162.148 1.033 50 0 in-vitro ADAARM O=C([O-])c1cnc(N2CCCC2)s1 12370766 169359921 /nfs/dbraw/zinc/35/99/21/169359921.db2.gz KPQGRYOIUITVHX-UHFFFAOYSA-N -1 0 198.247 1.442 50 0 in-vitro ADAARM O=C([O-])c1cnc(C(F)F)cn1 88189990 169359940 /nfs/dbraw/zinc/35/99/40/169359940.db2.gz UYWJPTNAOQSWOS-UHFFFAOYSA-N -1 0 174.106 1.112 50 0 in-vitro ADAARM O=C([O-])c1ccnc2c1CCCC2 40435262 169359943 /nfs/dbraw/zinc/35/99/43/169359943.db2.gz JXVNDNKYPJNLGX-UHFFFAOYSA-N -1 0 177.203 1.659 50 0 ADAARM O=C([O-])c1ccnc2cnccc12 85386278 169359951 /nfs/dbraw/zinc/35/99/51/169359951.db2.gz FAPBYCKNGPDLPP-UHFFFAOYSA-N -1 0 174.159 1.328 50 0 ADAARM O=C([O-])c1ccoc1Br 12370770 169359954 /nfs/dbraw/zinc/35/99/54/169359954.db2.gz UJNWWTUUYCCIFL-UHFFFAOYSA-N -1 0 190.980 1.740 50 0 ADAARM O=C([O-])c1cnc2[nH]ccc2c1 6643327 169359956 /nfs/dbraw/zinc/35/99/56/169359956.db2.gz SINFYKZXNIJIEU-UHFFFAOYSA-N -1 0 162.148 1.261 50 0 in-vitro ADAARM O=C([O-])c1cnc2ccc(Cl)cn12 4024811 169359958 /nfs/dbraw/zinc/35/99/58/169359958.db2.gz LXRDUEDQFSBROM-UHFFFAOYSA-N -1 0 196.593 1.686 50 0 in-vitro ADAARM O=C([O-])c1cnc2c(Cl)c[nH]c2c1 44712942 169360014 /nfs/dbraw/zinc/36/00/14/169360014.db2.gz IAPDANAEZMNOEP-UHFFFAOYSA-N -1 0 196.593 1.915 50 0 ADAARM O=C([O-])c1coc(C(F)(F)F)n1 74302884 169360103 /nfs/dbraw/zinc/36/01/03/169360103.db2.gz MGJCQGMJTNTRSM-UHFFFAOYSA-N -1 0 181.069 1.392 50 0 in-vitro ADAARM O=C([O-])c1csc2c1CCOC2 91297103 169360118 /nfs/dbraw/zinc/36/01/18/169360118.db2.gz OPMGBYIAUZTFHQ-UHFFFAOYSA-N -1 0 184.216 1.519 50 0 in-vitro ADAARM O=C([O-])c1conc1C1CCC1 82402728 169360139 /nfs/dbraw/zinc/36/01/39/169360139.db2.gz OKFIXAGANPHTLB-UHFFFAOYSA-N -1 0 167.164 1.640 50 0 ADAARM O=C([O-])c1cncc(C(F)(F)F)n1 79387496 169360147 /nfs/dbraw/zinc/36/01/47/169360147.db2.gz XSTQESYINDCIJM-UHFFFAOYSA-N -1 0 192.096 1.194 50 0 in-vitro ADAARM O=C([O-])c1cncc2cnccc12 82399521 169360149 /nfs/dbraw/zinc/36/01/49/169360149.db2.gz ZQFQAGRMXWVKBW-UHFFFAOYSA-N -1 0 174.159 1.328 50 0 ADAARM O=C([O-])c1cncc2[nH]ccc12 44713258 169360156 /nfs/dbraw/zinc/36/01/56/169360156.db2.gz UMQBYDSAXRUHKA-UHFFFAOYSA-N -1 0 162.148 1.261 50 0 in-vitro ADAARM O=C([O-])c1coc(-c2ccncc2)n1 71500568 169360166 /nfs/dbraw/zinc/36/01/66/169360166.db2.gz OXWLIZRJELLLOZ-UHFFFAOYSA-N -1 0 190.158 1.435 50 0 ADAARM O=C([O-])c1cnn2cc(F)ccc12 84312764 169360183 /nfs/dbraw/zinc/36/01/83/169360183.db2.gz LAFWAUGVIAONPN-UHFFFAOYSA-N -1 0 180.138 1.172 50 0 ADAARM O=C([O-])c1cnoc1-c1ccoc1 96034451 169360188 /nfs/dbraw/zinc/36/01/88/169360188.db2.gz NBLAWCJCDVSVRQ-UHFFFAOYSA-N -1 0 179.131 1.633 50 0 in-vitro ADAARM O=C([O-])c1cnn2ccccc12 159044 169360190 /nfs/dbraw/zinc/36/01/90/169360190.db2.gz HRSDPDBQVZHCRC-UHFFFAOYSA-N -1 0 162.148 1.033 50 0 in-vitro ADAARM O=C([O-])c1csc(-c2cn[nH]c2)n1 74245322 169360230 /nfs/dbraw/zinc/36/02/30/169360230.db2.gz GKULCTMVPVPTBK-UHFFFAOYSA-N -1 0 195.203 1.231 50 0 ADAARM O=C([O-])c1conc1C(F)(F)F 40447943 169360242 /nfs/dbraw/zinc/36/02/42/169360242.db2.gz BUHQKFQUHDDTHL-UHFFFAOYSA-N -1 0 181.069 1.392 50 0 in-vitro ADAARM O=C([O-])c1csc2cncn12 68590010 169360255 /nfs/dbraw/zinc/36/02/55/169360255.db2.gz GGLOUSFVLGNFKZ-UHFFFAOYSA-N -1 0 168.177 1.094 50 0 in-vitro ADAARM O=C([O-])c1c[nH]ccc1=S 334995 169360262 /nfs/dbraw/zinc/36/02/62/169360262.db2.gz QXGWKRJJEODSIZ-UHFFFAOYSA-N -1 0 155.178 1.069 50 0 in-vitro ADAARM O=C([O-])c1cnn(CC2CCC2)c1 71792109 169360278 /nfs/dbraw/zinc/36/02/78/169360278.db2.gz IKYYZQPKZYCDHO-UHFFFAOYSA-N -1 0 180.207 1.381 50 0 in-vitro ADAARM O=C([O-])c1cnccc1C(F)(F)F 77309 169360289 /nfs/dbraw/zinc/36/02/89/169360289.db2.gz LMRJHNFECNKDKH-UHFFFAOYSA-N -1 0 191.108 1.799 50 0 ADAARM O=C([O-])c1cncc(F)c1Cl 95611718 169360296 /nfs/dbraw/zinc/36/02/96/169360296.db2.gz SDRWXOCHMBWAAW-UHFFFAOYSA-N -1 0 175.546 1.572 50 0 in-vitro ADAARM O=C([O-])c1csc([C@@H]2CCCO2)n1 83255428 169360298 /nfs/dbraw/zinc/36/02/98/169360298.db2.gz KAZDULIBDQUOFX-LURJTMIESA-N -1 0 199.231 1.693 50 0 in-vitro ADAARM O=C([O-])c1coc(=O)c2ccccc12 175999 169360321 /nfs/dbraw/zinc/36/03/21/169360321.db2.gz BURVSGFUKWYAEU-UHFFFAOYSA-N -1 0 190.154 1.491 50 0 in-vitro ADAARM O=C([O-])c1csc(N2CCCC2)n1 20438917 169360327 /nfs/dbraw/zinc/36/03/27/169360327.db2.gz KALABIYZPKXBEJ-UHFFFAOYSA-N -1 0 198.247 1.442 50 0 ADAARM O=C([O-])c1coc(-c2ccccn2)n1 71500565 169360338 /nfs/dbraw/zinc/36/03/38/169360338.db2.gz KERAMLGZDKJKHL-UHFFFAOYSA-N -1 0 190.158 1.435 50 0 ADAARM O=C([O-])c1cnoc1C(F)(F)F 37037696 169360340 /nfs/dbraw/zinc/36/03/40/169360340.db2.gz XDUARVBJHGGPEP-UHFFFAOYSA-N -1 0 181.069 1.392 50 0 in-vitro ADAARM O=C([O-])c1coc(-c2cccnc2)n1 71500566 169360341 /nfs/dbraw/zinc/36/03/41/169360341.db2.gz WLESRXJDGURDDG-UHFFFAOYSA-N -1 0 190.158 1.435 50 0 ADAARM O=C([O-])c1cncc(Cl)c1 1691706 169360357 /nfs/dbraw/zinc/36/03/57/169360357.db2.gz XYLPLVUYPAPCML-UHFFFAOYSA-N -1 0 157.556 1.433 50 0 in-vitro ADAARM O=C([O-])c1coc(C(F)(F)F)c1 1513857 169360360 /nfs/dbraw/zinc/36/03/60/169360360.db2.gz ARHMGMAVOGKKMY-UHFFFAOYSA-N -1 0 180.081 1.997 50 0 ADAARM O=C([O-])c1coc2c1CCCC2 76595345 169360367 /nfs/dbraw/zinc/36/03/67/169360367.db2.gz QQPMDRGNNFKVEL-UHFFFAOYSA-N -1 0 166.176 1.857 50 0 ADAARM O=C([O-])c1cnn(-c2ccccc2)c1 4218283 169360373 /nfs/dbraw/zinc/36/03/73/169360373.db2.gz ZROILLPDIUNLSE-UHFFFAOYSA-N -1 0 188.186 1.571 50 0 in-vivo ADAARM O=C([O-])c1cnccc1OC(F)F 98213924 169360379 /nfs/dbraw/zinc/36/03/79/169360379.db2.gz PMJKZPFEBYKZET-UHFFFAOYSA-N -1 0 189.117 1.381 50 0 ADAARM O=C([O-])c1csnc1Cl 40448377 169360399 /nfs/dbraw/zinc/36/03/99/169360399.db2.gz ZXVLOGPHTXPJCU-UHFFFAOYSA-N -1 0 163.585 1.495 50 0 ADAARM O=C([O-])c1coc(C2CC2)n1 34924955 169360402 /nfs/dbraw/zinc/36/04/02/169360402.db2.gz BDAWHHUYCSZZAG-UHFFFAOYSA-N -1 0 153.137 1.250 50 0 in-vitro ADAARM O=C([O-])c1cncn1-c1ccccc1 3888358 169360404 /nfs/dbraw/zinc/36/04/04/169360404.db2.gz FSVMTMFHLLEQAS-UHFFFAOYSA-N -1 0 188.186 1.571 50 0 in-vitro ADAARM O=C([O-])c1csc(C(F)(F)F)n1 20357784 169360413 /nfs/dbraw/zinc/36/04/13/169360413.db2.gz KPPCPQREZHKKRA-UHFFFAOYSA-N -1 0 197.137 1.860 50 0 in-vitro ADAARM O=C([O-])c1cncc2ncccc12 11919340 169360420 /nfs/dbraw/zinc/36/04/20/169360420.db2.gz STZQRNFPHRFHLF-UHFFFAOYSA-N -1 0 174.159 1.328 50 0 ADAARM O=C([O-])c1coc(-c2ccco2)n1 40449177 169360423 /nfs/dbraw/zinc/36/04/23/169360423.db2.gz FWWNGTSPPOYUJZ-UHFFFAOYSA-N -1 0 179.131 1.633 50 0 ADAARM O=C([O-])c1cnccc1C1CC1 95483693 169360426 /nfs/dbraw/zinc/36/04/26/169360426.db2.gz QTTQLYQKUOIIHC-UHFFFAOYSA-N -1 0 163.176 1.657 50 0 ADAARM O=C([O-])c1coc(Br)n1 44184982 169360433 /nfs/dbraw/zinc/36/04/33/169360433.db2.gz OLHDAGXOANXUHG-UHFFFAOYSA-N -1 0 191.968 1.135 50 0 in-vitro ADAARM O=C([O-])c1coc(C2CCC2)n1 44700000 169360438 /nfs/dbraw/zinc/36/04/38/169360438.db2.gz BHGYEFGSVNXEME-UHFFFAOYSA-N -1 0 167.164 1.640 50 0 ADAARM O=C([O-])c1coc(C2CCOCC2)n1 61673894 169360452 /nfs/dbraw/zinc/36/04/52/169360452.db2.gz AOLLIYCUTSHKDG-UHFFFAOYSA-N -1 0 197.190 1.267 50 0 in-vitro ADAARM O=C([O-])c1csc(-c2c[nH]cn2)n1 57218536 169360453 /nfs/dbraw/zinc/36/04/53/169360453.db2.gz QHWMNASLGCGQNK-UHFFFAOYSA-N -1 0 195.203 1.231 50 0 ADAARM O=C([O-])c1csc([C@H]2CCCO2)n1 83255430 169360460 /nfs/dbraw/zinc/36/04/60/169360460.db2.gz KAZDULIBDQUOFX-ZCFIWIBFSA-N -1 0 199.231 1.693 50 0 in-vitro ADAARM O=C([O-])c1cnoc1C1CC1 8699983 169360480 /nfs/dbraw/zinc/36/04/80/169360480.db2.gz KIJMAOMSRMPYIY-UHFFFAOYSA-N -1 0 153.137 1.250 50 0 in-vitro ADAARM O=C([O-])c1c[nH]cc(Cl)c1=O 95763717 169360484 /nfs/dbraw/zinc/36/04/84/169360484.db2.gz QPCBBCDHXBTYTQ-UHFFFAOYSA-N -1 0 173.555 1.139 50 0 in-vitro ADAARM O=C([O-])c1cnnc2ccccc12 404338 169360489 /nfs/dbraw/zinc/36/04/89/169360489.db2.gz ZKOMQFDQFTVPBZ-UHFFFAOYSA-N -1 0 174.159 1.328 50 0 in-vitro ADAARM O=C([O-])c1conc1C1CC1 39066293 169360505 /nfs/dbraw/zinc/36/05/05/169360505.db2.gz NJEPDWZYBJIKMD-UHFFFAOYSA-N -1 0 153.137 1.250 50 0 in-vitro ADAARM O=C([O-])c1csc2nccn12 39058670 169360523 /nfs/dbraw/zinc/36/05/23/169360523.db2.gz DUMUNAZNDFRJPK-UHFFFAOYSA-N -1 0 168.177 1.094 50 0 in-vitro ADAARM O=C([O-])c1cncc(OC2CCC2)c1 98214175 169360525 /nfs/dbraw/zinc/36/05/25/169360525.db2.gz NOABMRYWELEBII-UHFFFAOYSA-N -1 0 193.202 1.711 50 0 ADAARM O=C([O-])c1cncc2c1CCC2 82850622 169360526 /nfs/dbraw/zinc/36/05/26/169360526.db2.gz ZEMAOLHKTATPPJ-UHFFFAOYSA-N -1 0 163.176 1.269 50 0 ADAARM O=C([O-])c1csc(-n2cccn2)n1 95221202 169360542 /nfs/dbraw/zinc/36/05/42/169360542.db2.gz VORLYPGNZXRIBF-UHFFFAOYSA-N -1 0 195.203 1.027 50 0 ADAARM O=C([O-])c1csc2cccnc12 72193577 169360543 /nfs/dbraw/zinc/36/05/43/169360543.db2.gz DMXABPANVQBYLS-UHFFFAOYSA-N -1 0 179.200 1.995 50 0 ADAARM O=C([O-])c1csc2nnsc12 2545438 169360590 /nfs/dbraw/zinc/36/05/90/169360590.db2.gz FDZNFTUGBZLIHN-UHFFFAOYSA-N -1 0 186.217 1.451 50 0 ADAARM O=C([O-])c1coc(Cl)c1 40433851 169360592 /nfs/dbraw/zinc/36/05/92/169360592.db2.gz QGFIXCKXSHFBJX-UHFFFAOYSA-N -1 0 146.529 1.631 50 0 ADAARM O=C([O-])c1cncc(C2CC2)c1 22201031 169360594 /nfs/dbraw/zinc/36/05/94/169360594.db2.gz LBHNNLZEKMLNAB-UHFFFAOYSA-N -1 0 163.176 1.657 50 0 ADAARM O=C([O-])c1cnn2cc(Cl)cnc12 95933470 169360631 /nfs/dbraw/zinc/36/06/31/169360631.db2.gz HMZCJEAFCHYUSU-UHFFFAOYSA-N -1 0 197.581 1.081 50 0 ADAARM O=C([O-])c1coc(Br)c1 8700555 169360647 /nfs/dbraw/zinc/36/06/47/169360647.db2.gz XYBPFWUNJQTZCM-UHFFFAOYSA-N -1 0 190.980 1.740 50 0 in-vitro ADAARM O=C([O-])c1cncc(OC2CCC2)n1 85693474 169360670 /nfs/dbraw/zinc/36/06/70/169360670.db2.gz YYSKXQYMOYYRHE-UHFFFAOYSA-N -1 0 194.190 1.106 50 0 ADAARM O=C([O-])c1cncc(N2CCCC2)c1 26459760 169360675 /nfs/dbraw/zinc/36/06/75/169360675.db2.gz UGWSMWOVLUKDAT-UHFFFAOYSA-N -1 0 192.218 1.380 50 0 in-vitro ADAARM O=C([O-])c1cnn2cccc2c1Cl 91692251 169360701 /nfs/dbraw/zinc/36/07/01/169360701.db2.gz YWLBDEYWEUPPQA-UHFFFAOYSA-N -1 0 196.593 1.686 50 0 ADAARM O=C([O-])c1cncc2ccccc12 6584268 169360708 /nfs/dbraw/zinc/36/07/08/169360708.db2.gz MCVMLYSLPCECGO-UHFFFAOYSA-N -1 0 173.171 1.933 50 0 in-vitro ADAARM O=C([O-])c1cnn2ccsc12 82853395 169360715 /nfs/dbraw/zinc/36/07/15/169360715.db2.gz WJJBHMAIAOLPRZ-UHFFFAOYSA-N -1 0 168.177 1.094 50 0 ADAARM O=C([O-])c1cnoc1-c1ccccn1 39956269 169360719 /nfs/dbraw/zinc/36/07/19/169360719.db2.gz HXQQVCGFKYOZBY-UHFFFAOYSA-N -1 0 190.158 1.435 50 0 ADAARM O=C([O-])c1cncc(C(F)F)c1 95763671 169360721 /nfs/dbraw/zinc/36/07/21/169360721.db2.gz GSAONGUUCSCNRU-UHFFFAOYSA-N -1 0 173.118 1.717 50 0 in-vitro ADAARM O=C([O-])c1cnn(CC2CCCC2)c1 40539367 169360723 /nfs/dbraw/zinc/36/07/23/169360723.db2.gz JDSIPURZKPZBRK-UHFFFAOYSA-N -1 0 194.234 1.772 50 0 in-vitro ADAARM O=C([O-])c1cncc(OC(F)F)c1 82644107 169360729 /nfs/dbraw/zinc/36/07/29/169360729.db2.gz CZBZVUUQOFVLGA-UHFFFAOYSA-N -1 0 189.117 1.381 50 0 in-vitro ADAARM O=C([O-])c1cncc(OCC2CC2)c1 82644132 169360739 /nfs/dbraw/zinc/36/07/39/169360739.db2.gz NHJSAPRUERRCAD-UHFFFAOYSA-N -1 0 193.202 1.569 50 0 ADAARM O=C([O-])c1coc2c1COC2 39066409 169360757 /nfs/dbraw/zinc/36/07/57/169360757.db2.gz SARLSCVUZGILKG-UHFFFAOYSA-N -1 0 154.121 1.008 50 0 ADAARM O=C([O-])c1cnccc1Cl 332947 169360775 /nfs/dbraw/zinc/36/07/75/169360775.db2.gz IMRGVWZLCZERSQ-UHFFFAOYSA-N -1 0 157.556 1.433 50 0 ADAARM O=C([O-])c1coc2cccc(O)c12 11804035 169360780 /nfs/dbraw/zinc/36/07/80/169360780.db2.gz NSGVRMQSCRVAOQ-UHFFFAOYSA-N -1 0 178.143 1.837 50 0 in-vitro ADAARM O=C([O-])c1coc(CC2CC2)n1 51075463 169360789 /nfs/dbraw/zinc/36/07/89/169360789.db2.gz YBENHIXGENREIN-UHFFFAOYSA-N -1 0 167.164 1.325 50 0 in-vitro ADAARM O=C([O-])c1cnn2ccc(Cl)nc12 95093485 169360791 /nfs/dbraw/zinc/36/07/91/169360791.db2.gz SAMKKKTWKGAXIC-UHFFFAOYSA-N -1 0 197.581 1.081 50 0 in-vitro ADAARM O=C([O-])c1cnccc1OC1CCC1 88109114 169360794 /nfs/dbraw/zinc/36/07/94/169360794.db2.gz KGIWYRNXHRTWMU-UHFFFAOYSA-N -1 0 193.202 1.711 50 0 ADAARM O=C([O-])c1n[nH]c(-c2ccccc2)n1 32188757 169360801 /nfs/dbraw/zinc/36/08/01/169360801.db2.gz GFGNJPGMLRGJBI-UHFFFAOYSA-N -1 0 189.174 1.170 50 0 in-vitro ADAARM O=C([O-])c1csc(NC2CC2)n1 36047686 169360821 /nfs/dbraw/zinc/36/08/21/169360821.db2.gz UDCFYQZUJUDUKW-UHFFFAOYSA-N -1 0 184.220 1.416 50 0 in-vitro ADAARM O=C([O-])c1cnoc1-c1ccco1 82164506 169360834 /nfs/dbraw/zinc/36/08/34/169360834.db2.gz XDXLFIDTDFTJOT-UHFFFAOYSA-N -1 0 179.131 1.633 50 0 in-vitro ADAARM O=C([O-])c1cnn2cc(Cl)ccc12 44185270 169360842 /nfs/dbraw/zinc/36/08/42/169360842.db2.gz YLAZZSDUXQKRDN-UHFFFAOYSA-N -1 0 196.593 1.686 50 0 in-vitro ADAARM O=C([O-])c1cncnc1C1CC1 38579945 169360844 /nfs/dbraw/zinc/36/08/44/169360844.db2.gz VEXMJAAOVBVENI-UHFFFAOYSA-N -1 0 164.164 1.052 50 0 in-vitro ADAARM O=C([O-])c1cnn2cccc(Cl)c12 44185266 169360855 /nfs/dbraw/zinc/36/08/55/169360855.db2.gz DQRAKKBKMSWGGH-UHFFFAOYSA-N -1 0 196.593 1.686 50 0 in-vitro ADAARM O=C([O-])c1csc(F)c1 334393 169360863 /nfs/dbraw/zinc/36/08/63/169360863.db2.gz RPYSBJQHFDINTB-UHFFFAOYSA-N -1 0 146.142 1.585 50 0 ADAARM O=C([O-])c1cncnc1C(F)(F)F 26461816 169360874 /nfs/dbraw/zinc/36/08/74/169360874.db2.gz OQHVVOYDDRBQRI-UHFFFAOYSA-N -1 0 192.096 1.194 50 0 in-vitro ADAARM O=C([O-])c1coc2c1C(=O)CCC2 108349 169360896 /nfs/dbraw/zinc/36/08/96/169360896.db2.gz FABBWECRHZNMDQ-UHFFFAOYSA-N -1 0 180.159 1.497 50 0 in-vitro ADAARM O=C([O-])c1cncc2c1CCCC2 11919477 169360897 /nfs/dbraw/zinc/36/08/97/169360897.db2.gz FCCYYHPNRBUCBC-UHFFFAOYSA-N -1 0 177.203 1.659 50 0 ADAARM O=C([O-])c1cnccc1OCC1CC1 88109077 169360900 /nfs/dbraw/zinc/36/09/00/169360900.db2.gz YMNGQQYTGBQGMJ-UHFFFAOYSA-N -1 0 193.202 1.569 50 0 ADAARM O=C([O-])c1cncc2cccnc12 11612411 169360908 /nfs/dbraw/zinc/36/09/08/169360908.db2.gz WERVZPSGADOFEJ-UHFFFAOYSA-N -1 0 174.159 1.328 50 0 in-vitro ADAARM O=C([O-])c1coc2ccc(O)cc12 82870077 169360912 /nfs/dbraw/zinc/36/09/12/169360912.db2.gz GWWDURABERRAPL-UHFFFAOYSA-N -1 0 178.143 1.837 50 0 ADAARM O=C([O-])c1csc(-n2cccc2)n1 6750915 169360934 /nfs/dbraw/zinc/36/09/34/169360934.db2.gz GQBLTVLHOARDLG-UHFFFAOYSA-N -1 0 194.215 1.632 50 0 ADAARM O=C([O-])c1cnnc(C2CC2)c1 82404401 169360944 /nfs/dbraw/zinc/36/09/44/169360944.db2.gz MOLRJMZERWOFGK-UHFFFAOYSA-N -1 0 164.164 1.052 50 0 ADAARM O=C([O-])c1cnn(C2CCCC2)c1 12357802 169360959 /nfs/dbraw/zinc/36/09/59/169360959.db2.gz LJUUTQPCNJARAA-UHFFFAOYSA-N -1 0 180.207 1.696 50 0 ADAARM O=C([O-])c1cnccc1C(F)F 95097674 169360968 /nfs/dbraw/zinc/36/09/68/169360968.db2.gz AYGUXDGGUSETLW-UHFFFAOYSA-N -1 0 173.118 1.717 50 0 ADAARM O=C([O-])c1cncc(C(F)(F)F)c1 16159909 169360970 /nfs/dbraw/zinc/36/09/70/169360970.db2.gz RKFDCELCLIZRRH-UHFFFAOYSA-N -1 0 191.108 1.799 50 0 in-vitro ADAARM O=C([O-])c1coc2cc(O)ccc12 75568154 169360975 /nfs/dbraw/zinc/36/09/75/169360975.db2.gz QAOIAZYIBZFHKD-UHFFFAOYSA-N -1 0 178.143 1.837 50 0 ADAARM O=C([O-])c1csc(Cl)n1 15022156 169360984 /nfs/dbraw/zinc/36/09/84/169360984.db2.gz UVYJJJQMZPCYKY-UHFFFAOYSA-N -1 0 163.585 1.495 50 0 in-vitro ADAARM O=C([O-])c1coc(Cl)n1 38540808 169360996 /nfs/dbraw/zinc/36/09/96/169360996.db2.gz AFZJELJKFJSQGN-UHFFFAOYSA-N -1 0 147.517 1.026 50 0 in-vitro ADAARM O=C([O-])c1coc2c1CSC2 75558792 169360997 /nfs/dbraw/zinc/36/09/97/169360997.db2.gz IOGKMDVZOOZYDW-UHFFFAOYSA-N -1 0 170.189 1.725 50 0 ADAARM O=C([O-])c1coc2ccccc2c1=O 57725 169361003 /nfs/dbraw/zinc/36/10/03/169361003.db2.gz PCIITXGDSHXTSN-UHFFFAOYSA-N -1 0 190.154 1.491 50 0 in-vivo ADAARM O=C([O-])c1coc(Cn2cccn2)c1 51329725 169361007 /nfs/dbraw/zinc/36/10/07/169361007.db2.gz PTOYTVZGCIIVRF-UHFFFAOYSA-N -1 0 192.174 1.223 50 0 ADAARM O=C([O-])c1csc2cncnc12 91691369 169361038 /nfs/dbraw/zinc/36/10/38/169361038.db2.gz PUWCNAHJTYTHKV-UHFFFAOYSA-N -1 0 180.188 1.390 50 0 in-vitro ADAARM O=C([O-])c1cnn(C2CCC2)c1 71792110 169361042 /nfs/dbraw/zinc/36/10/42/169361042.db2.gz YDPDUABHUDEMLW-UHFFFAOYSA-N -1 0 166.180 1.306 50 0 ADAARM O=C([O-])c1csc(C2CC2)n1 20357780 169361069 /nfs/dbraw/zinc/36/10/69/169361069.db2.gz YSKWMYLRGKBHQR-UHFFFAOYSA-N -1 0 169.205 1.719 50 0 in-vitro ADAARM O=C([O-])c1cnn2cccc(F)c12 82396813 169361070 /nfs/dbraw/zinc/36/10/70/169361070.db2.gz AVPPBDMVCVKCJQ-UHFFFAOYSA-N -1 0 180.138 1.172 50 0 ADAARM O=C([O-])c1cnn(-c2nccs2)c1 43299374 169361077 /nfs/dbraw/zinc/36/10/77/169361077.db2.gz PAGGVGIISKTUBZ-UHFFFAOYSA-N -1 0 195.203 1.027 50 0 in-vitro ADAARM O=C([O-])c1cnn(CC(F)(F)F)c1 12355438 169361085 /nfs/dbraw/zinc/36/10/85/169361085.db2.gz VPAMEBUGVMETCV-UHFFFAOYSA-N -1 0 194.112 1.144 50 0 in-vitro ADAARM O=C([O-])c1cncn1C1CCC1 107329516 169361087 /nfs/dbraw/zinc/36/10/87/169361087.db2.gz ABFSGEVJRFRVHU-UHFFFAOYSA-N -1 0 166.180 1.306 50 0 ADAARM O=C([O-])c1cncc(-n2cccc2)c1 2456126 169361109 /nfs/dbraw/zinc/36/11/09/169361109.db2.gz MBHJQDUXANKYCO-UHFFFAOYSA-N -1 0 188.186 1.571 50 0 in-vitro ADAARM O=C([O-])c1nn(C(F)F)cc1Cl 6328498 169361220 /nfs/dbraw/zinc/36/12/20/169361220.db2.gz CJHLWLUPTLVMPW-UHFFFAOYSA-N -1 0 196.540 1.630 50 0 in-vitro ADAARM O=C([O-])c1ncsc1C(F)(F)F 20357795 169361230 /nfs/dbraw/zinc/36/12/30/169361230.db2.gz MESLCUOAZZCUOE-UHFFFAOYSA-N -1 0 197.137 1.860 50 0 in-vitro ADAARM O=C([O-])c1nn2cccnc2c1Cl 2578478 169361241 /nfs/dbraw/zinc/36/12/41/169361241.db2.gz RIWROFKWJCRDJY-UHFFFAOYSA-N -1 0 197.581 1.081 50 0 in-vitro ADAARM O=C([S-])c1cccnc1 2556900 169361845 /nfs/dbraw/zinc/36/18/45/169361845.db2.gz OWDHSOUPMJJTFN-UHFFFAOYSA-N -1 0 139.179 1.152 50 0 ADAARM O=C([S-])c1ccccc1 5226314 169361860 /nfs/dbraw/zinc/36/18/60/169361860.db2.gz UIJGNTRUPZPVNG-UHFFFAOYSA-N -1 0 138.191 1.757 50 0 ADAARM O=C(c1ccccc1)[C@H]1C[C@H]1C(=O)[O-] 3093191 169363803 /nfs/dbraw/zinc/36/38/03/169363803.db2.gz LKZSGYYDOQYLNR-DTWKUNHWSA-N -1 0 190.198 1.590 50 0 in-vitro ADAARM O=C(c1cnoc1)c1ccccc1[O-] 3356914 169365263 /nfs/dbraw/zinc/36/52/63/169365263.db2.gz MIBFNKDFHJNSAK-UHFFFAOYSA-N -1 0 189.170 1.611 50 0 in-vitro ADAARM O=C1CC(C(=O)[O-])(c2ccccc2)C1 68590792 169368133 /nfs/dbraw/zinc/36/81/33/169368133.db2.gz CBTBZTPIJYOBQV-UHFFFAOYSA-N -1 0 190.198 1.372 50 0 in-vitro ADAARM O=c1cc(O)n(-c2ccccc2)[n-]1 17885419 169368254 /nfs/dbraw/zinc/36/82/54/169368254.db2.gz JHRGJMLMFWJXOG-UHFFFAOYSA-N -1 0 176.175 1.295 50 0 in-vitro ADAARM O=c1cc(-c2ccccc2Cl)[n-][nH]1 100028469 169368283 /nfs/dbraw/zinc/36/82/83/169368283.db2.gz TURUDVSRNJSJPC-UHFFFAOYSA-N -1 0 194.621 1.564 50 0 ADAARM O=c1cc([O-])c2cc(Cl)ccc2[nH]1 2525057 169368445 /nfs/dbraw/zinc/36/84/45/169368445.db2.gz XBONVGVMAWCTFY-UHFFFAOYSA-N -1 0 195.605 1.865 50 0 ADAARM O=c1cc([O-])c2cccc(F)c2[nH]1 26894778 169368640 /nfs/dbraw/zinc/36/86/40/169368640.db2.gz ZYKNQJKWUZYINN-UHFFFAOYSA-N -1 0 179.150 1.351 50 0 ADAARM O=c1cc([O-])c2ccccc2o1 101648843 169369108 /nfs/dbraw/zinc/36/91/08/169369108.db2.gz BQLSCAPEANVCOG-UHFFFAOYSA-N -1 0 162.144 1.178 50 0 ADAARM O=C1CCC2(CC1)CC(C(=O)[O-])C2 216634434 169369949 /nfs/dbraw/zinc/36/99/49/169369949.db2.gz OPKMBKCMUQWYAX-UHFFFAOYSA-N -1 0 182.219 1.611 50 0 ADAARM O=C1CCCCC1=C([O-])C(F)(F)F 100012408 169370814 /nfs/dbraw/zinc/37/08/14/169370814.db2.gz YDFLGIXUFCIELL-YFKPBYRVSA-N -1 0 194.152 1.877 50 0 in-vitro ADAARM O=C1CCCN1c1ccccc1O 69447 169371304 /nfs/dbraw/zinc/37/13/04/169371304.db2.gz OSQBCSHERZVUGW-UHFFFAOYSA-N -1 0 177.203 1.519 50 0 ADAARM O=C1CCCCC1=C([O-])C(F)(F)F 1675546 169371485 /nfs/dbraw/zinc/37/14/85/169371485.db2.gz YDFLGIXUFCIELL-RXMQYKEDSA-N -1 0 194.152 1.877 50 0 in-vitro ADAARM O=C1CCC[C@@H](C(=O)[O-])CC1 44138763 169371988 /nfs/dbraw/zinc/37/19/88/169371988.db2.gz TUHVNUTVSDQMJV-ZCFIWIBFSA-N -1 0 156.181 1.220 50 0 ADAARM O=C1CCCC1=C([O-])C(F)(F)F 100195180 169372011 /nfs/dbraw/zinc/37/20/11/169372011.db2.gz UWMPYUXPRBDDNF-BYPYZUCNSA-N -1 0 180.125 1.487 50 0 in-vitro ADAARM O=C1CCCC1=C([O-])C(F)F 19962908 169372552 /nfs/dbraw/zinc/37/25/52/169372552.db2.gz HRHGZVVNOXRYFP-SCSAIBSYSA-N -1 0 162.135 1.190 50 0 ADAARM O=C1CCCC1=C([O-])C(F)(F)F 100195187 169372660 /nfs/dbraw/zinc/37/26/60/169372660.db2.gz UWMPYUXPRBDDNF-SCSAIBSYSA-N -1 0 180.125 1.487 50 0 in-vitro ADAARM O=C1CCC[C@H](C(=O)[O-])CC1 44138761 169372954 /nfs/dbraw/zinc/37/29/54/169372954.db2.gz TUHVNUTVSDQMJV-LURJTMIESA-N -1 0 156.181 1.220 50 0 ADAARM O=C1CCOc2c1ccc([O-])c2F 98209719 169374810 /nfs/dbraw/zinc/37/48/10/169374810.db2.gz ACKJJJGDMIPKQV-UHFFFAOYSA-N -1 0 182.150 1.497 50 0 in-vitro ADAARM O=C1CCOc2cc([O-])c(F)cc21 98095481 169374978 /nfs/dbraw/zinc/37/49/78/169374978.db2.gz KCZDEYYVIJOTEC-UHFFFAOYSA-N -1 0 182.150 1.497 50 0 ADAARM O=C1CC[C@H](C(=O)[O-])c2ccccc21 4887202 169375668 /nfs/dbraw/zinc/37/56/68/169375668.db2.gz KTWAOLHYZNAOLN-VIFPVBQESA-N -1 0 190.198 1.831 50 0 in-vitro ADAARM O=C1CC[C@H](C(=O)[O-])n2cccc21 26506379 169375872 /nfs/dbraw/zinc/37/58/72/169375872.db2.gz CCLDOPDLVDQINO-SSDOTTSWSA-N -1 0 179.175 1.090 50 0 in-vitro ADAARM O=C1CCc2c(cccc2C(=O)[O-])N1 39433305 169376303 /nfs/dbraw/zinc/37/63/03/169376303.db2.gz ORBGMTCJGXSBNO-UHFFFAOYSA-N -1 0 191.186 1.270 50 0 ADAARM O=C1CCc2c1ccc([O-])c2F 225410221 169376413 /nfs/dbraw/zinc/37/64/13/169376413.db2.gz JGLNYXVRFNVKBQ-UHFFFAOYSA-N -1 0 166.151 1.660 50 0 in-vitro ADAARM O=C1CCc2cccc(C(=O)[O-])c2N1 34373105 169376986 /nfs/dbraw/zinc/37/69/86/169376986.db2.gz UFHCVRTWLVVVTC-UHFFFAOYSA-N -1 0 191.186 1.270 50 0 ADAARM O=C1CCc2cc([O-])cc(F)c21 86033108 169377343 /nfs/dbraw/zinc/37/73/43/169377343.db2.gz LUICGIHUMFRMFI-UHFFFAOYSA-N -1 0 166.151 1.660 50 0 ADAARM O=C1CCc2ccc(C(=O)[O-])cc2N1 22224002 169377452 /nfs/dbraw/zinc/37/74/52/169377452.db2.gz VMHBVINKMWNOED-UHFFFAOYSA-N -1 0 191.186 1.270 50 0 in-vitro ADAARM O=c1occ([O-])c2ccccc12 39120514 169379183 /nfs/dbraw/zinc/37/91/83/169379183.db2.gz FRPUZPKXFMJGKF-UHFFFAOYSA-N -1 0 162.144 1.040 50 0 ADAARM O=C1CSC(Nc2cccnc2)=N1 4338980 169379189 /nfs/dbraw/zinc/37/91/89/169379189.db2.gz QMNWOGZMEAKJAG-UHFFFAOYSA-N -1 0 193.231 1.123 50 0 ADAARM Oc1csc(NC2CCCC2)n1 3321776 169379289 /nfs/dbraw/zinc/37/92/89/169379289.db2.gz ZJWSRVZPMILSPY-UHFFFAOYSA-N -1 0 184.264 1.148 50 0 ADAARM O=C1COc2ccc([S-])cc2N1 8754413 169379521 /nfs/dbraw/zinc/37/95/21/169379521.db2.gz TZLHASRVPHEHSN-UHFFFAOYSA-N -1 0 181.216 1.306 50 0 ADAARM Oc1csc(Nc2ccccc2)n1 12355250 169379522 /nfs/dbraw/zinc/37/95/22/169379522.db2.gz IYGBTPGRKGQPLW-UHFFFAOYSA-N -1 0 192.243 1.728 50 0 in-vitro ADAARM [O-]c1coc2cc(F)cc(F)c12 54931945 169379579 /nfs/dbraw/zinc/37/95/79/169379579.db2.gz WFXCNBKZBYQYLP-UHFFFAOYSA-N -1 0 170.114 1.540 50 0 in-vitro ADAARM Oc1csc(NC2CCCCC2)n1 95544885 169379854 /nfs/dbraw/zinc/37/98/54/169379854.db2.gz LGDNSSDSIYKHAC-UHFFFAOYSA-N -1 0 198.291 1.538 50 0 in-vitro ADAARM O=C1C=C([O-])c2ccccc2OC1 111881711 169379930 /nfs/dbraw/zinc/37/99/30/169379930.db2.gz VXHBBPNYWKGNHL-UHFFFAOYSA-N -1 0 176.171 1.221 50 0 in-vitro ADAARM [O-]c1coc2cccc(F)c12 36533740 169379972 /nfs/dbraw/zinc/37/99/72/169379972.db2.gz XNMLJZYMKUNKTL-UHFFFAOYSA-N -1 0 152.124 1.401 50 0 in-vitro ADAARM O=C1C[C@@H](C(=O)[O-])c2ccccc21 133055 169380202 /nfs/dbraw/zinc/38/02/02/169380202.db2.gz HXLJFMRZKCSTQD-MRVPVSSYSA-N -1 0 176.171 1.441 50 0 in-vitro ADAARM [O-]c1csc2ccccc12 89223552 169380443 /nfs/dbraw/zinc/38/04/43/169380443.db2.gz ADHAJDDBRUOZHJ-UHFFFAOYSA-N -1 0 150.202 1.975 50 0 in-vitro ADAARM O=C1C[C@@H](C(=O)[O-])Cc2ccccc21 3850189 169380462 /nfs/dbraw/zinc/38/04/62/169380462.db2.gz UYNMKOITXUEVCZ-QMMMGPOBSA-N -1 0 190.198 1.516 50 0 in-vitro ADAARM O=C1C[C@@H](C(=O)[O-])Oc2ccccc21 11849028 169380667 /nfs/dbraw/zinc/38/06/67/169380667.db2.gz UMRVOGNEHRFSJW-VIFPVBQESA-N -1 0 192.170 1.105 50 0 in-vitro ADAARM O=C1C[C@@H](C(=O)[O-])C2(CCCCC2)O1 3881505 169380957 /nfs/dbraw/zinc/38/09/57/169380957.db2.gz ZTXZIBLPLHQZAQ-ZETCQYMHSA-N -1 0 198.218 1.337 50 0 in-vitro ADAARM O=C1C[C@@H]2CC(C(=O)[O-])C[C@H](C1)C2 39423581 169381504 /nfs/dbraw/zinc/38/15/04/169381504.db2.gz DESICXXXLWJYFR-DHBOJHSNSA-N -1 0 182.219 1.466 50 0 ADAARM O=C1C[C@@H]2CC(C(=O)[O-])C[C@H]2C1 95835639 169381559 /nfs/dbraw/zinc/38/15/59/169381559.db2.gz GUZWCFVVOIQQDV-WDSKDSINSA-N -1 0 168.192 1.076 50 0 in-vitro ADAARM O=C1C[C@@H]2C[C@@H](C(=O)[O-])C[C@@H]2C1 242495959 169381654 /nfs/dbraw/zinc/38/16/54/169381654.db2.gz GUZWCFVVOIQQDV-ZMONIFLSSA-N -1 0 168.192 1.076 50 0 in-vitro ADAARM O=C1C[C@H](C(=O)[O-])c2ccccc21 133053 169382160 /nfs/dbraw/zinc/38/21/60/169382160.db2.gz HXLJFMRZKCSTQD-QMMMGPOBSA-N -1 0 176.171 1.441 50 0 in-vitro ADAARM O=C1C[C@H](C(=O)[O-])Cc2ccccc21 2042877 169382261 /nfs/dbraw/zinc/38/22/61/169382261.db2.gz UYNMKOITXUEVCZ-MRVPVSSYSA-N -1 0 190.198 1.516 50 0 in-vitro ADAARM O=C1C[C@H](C(=O)[O-])C2(CCCCC2)O1 3881506 169382446 /nfs/dbraw/zinc/38/24/46/169382446.db2.gz ZTXZIBLPLHQZAQ-SSDOTTSWSA-N -1 0 198.218 1.337 50 0 in-vitro ADAARM O=C1C[C@H](C(=O)[O-])Oc2ccccc21 11849029 169382647 /nfs/dbraw/zinc/38/26/47/169382647.db2.gz UMRVOGNEHRFSJW-SECBINFHSA-N -1 0 192.170 1.105 50 0 in-vitro ADAARM O=C1C[C@H]2CC(C(=O)[O-])C[C@@H]2C1 95835640 169383147 /nfs/dbraw/zinc/38/31/47/169383147.db2.gz GUZWCFVVOIQQDV-PHDIDXHHSA-N -1 0 168.192 1.076 50 0 in-vitro ADAARM O=C1[N-]C(=O)C(=Cc2ccsc2)N1 73054 169384197 /nfs/dbraw/zinc/38/41/97/169384197.db2.gz RATVJWNKXTYIHS-ZZXKWVIFSA-N -1 0 194.215 1.769 50 0 ADAARM O=C1OCC([O-])=C1Cc1ccccc1 100967989 169390448 /nfs/dbraw/zinc/39/04/48/169390448.db2.gz BXEIAIJHNZRHPQ-UHFFFAOYSA-N -1 0 190.198 1.598 50 0 ADAARM O=C1OCCC1=C([O-])c1ccccc1 2835909 169391303 /nfs/dbraw/zinc/39/13/03/169391303.db2.gz RMBQKTUTSBSOPP-SECBINFHSA-N -1 0 190.198 1.432 50 0 ADAARM O=C1OCCC1=C([O-])c1ccccc1 185870 169391819 /nfs/dbraw/zinc/39/18/19/169391819.db2.gz RMBQKTUTSBSOPP-VIFPVBQESA-N -1 0 190.198 1.432 50 0 ADAARM O=C1[C@@H]2C=CC[C@H]1C[C@@H](C(=O)[O-])C2 169616307 169392491 /nfs/dbraw/zinc/39/24/91/169392491.db2.gz SMLQNVSNMBQBPC-CSMHCCOUSA-N -1 0 180.203 1.242 50 0 ADAARM O=C1[C@H]2CC3C[C@@H]1CC(C(=O)[O-])(C3)C2 248763 169393305 /nfs/dbraw/zinc/39/33/05/169393305.db2.gz VFNJWHFPIRNNRQ-ZGNHZNFISA-N -1 0 194.230 1.466 50 0 ADAARM O=C1[C@H]2C[C@H]3C[C@@H]1C[C@](C(=O)[O-])(C3)C2 100220013 169393643 /nfs/dbraw/zinc/39/36/43/169393643.db2.gz VFNJWHFPIRNNRQ-JBJIOVEBSA-N -1 0 194.230 1.466 50 0 ADAARM O=CNc1sccc1C(=O)[O-] 402124 169399291 /nfs/dbraw/zinc/39/92/91/169399291.db2.gz ZWSJWGDWLCBNLV-UHFFFAOYSA-N -1 0 171.177 1.015 50 0 ADAARM O=Cc1c[nH]c2nccc(C(=O)[O-])c12 44713356 169401886 /nfs/dbraw/zinc/40/18/86/169401886.db2.gz VGKXTCSGDWIWKB-UHFFFAOYSA-N -1 0 190.158 1.074 50 0 in-vitro ADAARM O=Cc1cc(F)c([O-])c(Cl)c1 12956516 169402913 /nfs/dbraw/zinc/40/29/13/169402913.db2.gz CDDFZGUCZWWMGL-UHFFFAOYSA-N -1 0 174.558 1.997 50 0 in-vitro ADAARM O=Cc1cc(Cl)ncc1C(=O)[O-] 95630350 169403028 /nfs/dbraw/zinc/40/30/28/169403028.db2.gz WFHBMNIKNOOHOP-UHFFFAOYSA-N -1 0 185.566 1.246 50 0 in-vitro ADAARM O=Cc1cc(F)c([O-])c(F)c1 12359152 169403237 /nfs/dbraw/zinc/40/32/37/169403237.db2.gz SKOYTQILPMNZQO-UHFFFAOYSA-N -1 0 158.103 1.483 50 0 in-vitro ADAARM O=Cc1cc(Cl)cc(C(=O)[O-])c1 95764051 169403284 /nfs/dbraw/zinc/40/32/84/169403284.db2.gz LWVHCYUHVMWJLJ-UHFFFAOYSA-N -1 0 184.578 1.851 50 0 in-vitro ADAARM O=Cc1cc(F)c([O-])cc1F 2526728 169403699 /nfs/dbraw/zinc/40/36/99/169403699.db2.gz FFPHRYLGIPAZBL-UHFFFAOYSA-N -1 0 158.103 1.483 50 0 in-vitro ADAARM O=Cc1cc(Cl)cc(F)c1[O-] 82399251 169403730 /nfs/dbraw/zinc/40/37/30/169403730.db2.gz JTMDXYDKAJYWAV-UHFFFAOYSA-N -1 0 174.558 1.997 50 0 in-vitro ADAARM O=Cc1ccc([O-])c(Cl)c1 163305 169405007 /nfs/dbraw/zinc/40/50/07/169405007.db2.gz VGSOCYWCRMXQAB-UHFFFAOYSA-N -1 0 156.568 1.858 50 0 in-vitro ADAARM O=Cc1ccc(F)cc1C(=O)[O-] 22862192 169405265 /nfs/dbraw/zinc/40/52/65/169405265.db2.gz ZRTCSMCEKXQYMJ-UHFFFAOYSA-N -1 0 168.123 1.336 50 0 ADAARM O=Cc1ccc(OCCC(=O)[O-])cc1 19954534 169405328 /nfs/dbraw/zinc/40/53/28/169405328.db2.gz NWZYOUFOQRNNIA-UHFFFAOYSA-N -1 0 194.186 1.353 50 0 in-vitro ADAARM O=Cc1cscc1C(=O)[O-] 334110 169407103 /nfs/dbraw/zinc/40/71/03/169407103.db2.gz ZONWYWSSWFMJRC-UHFFFAOYSA-N -1 0 156.162 1.259 50 0 ADAARM O=Cc1oc2ccccc2c1C(=O)[O-] 75579481 169408222 /nfs/dbraw/zinc/40/82/22/169408222.db2.gz OBUMPPKIGQNWPE-UHFFFAOYSA-N -1 0 190.154 1.944 50 0 ADAARM O=Cc1sccc1C(=O)[O-] 332279 169408243 /nfs/dbraw/zinc/40/82/43/169408243.db2.gz IZHLGRWNUWACRX-UHFFFAOYSA-N -1 0 156.162 1.259 50 0 in-vitro ADAARM O=Nc1ccccc1C(=O)[O-] 5700829 169409127 /nfs/dbraw/zinc/40/91/27/169409127.db2.gz ZGKDNJHGCZXEGY-UHFFFAOYSA-N -1 0 151.121 1.783 50 0 ADAARM O=S(=O)([O-])/C=C\c1ccccc1 31302589 169410147 /nfs/dbraw/zinc/41/01/47/169410147.db2.gz AGBXYHCHUYARJY-SREVYHEPSA-N -1 0 184.216 1.545 50 0 ADAARM O=S(=O)([N-]Cl)c1ccccc1 14859037 169411439 /nfs/dbraw/zinc/41/14/39/169411439.db2.gz CHVZPRDGLWBEMJ-UHFFFAOYSA-N -1 0 191.639 1.119 50 0 in-vitro ADAARM O=S(=O)([O-])c1ccccc1Cl 34080239 169411864 /nfs/dbraw/zinc/41/18/64/169411864.db2.gz MNURPFVONZPVLA-UHFFFAOYSA-N -1 0 192.623 1.587 50 0 in-vitro ADAARM O=S(=O)([O-])c1ccc(F)cc1F 34575091 169412069 /nfs/dbraw/zinc/41/20/69/169412069.db2.gz FRUWCRYDUOZXFA-UHFFFAOYSA-N -1 0 194.158 1.212 50 0 ADAARM O=S(=O)([O-])Cc1cccc(F)c1 35588021 169412120 /nfs/dbraw/zinc/41/21/20/169412120.db2.gz QVOVWOAPOLDBOX-UHFFFAOYSA-N -1 0 190.195 1.214 50 0 ADAARM O=[S@@]([O-])c1cccc(Cl)c1 34412601 169415243 /nfs/dbraw/zinc/41/52/43/169415243.db2.gz YIMNROYUOVFUDO-UHFFFAOYSA-N -1 0 176.624 1.921 50 0 ADAARM O=[S@@]([O-])c1ccc(F)c(F)c1F 36533512 169415277 /nfs/dbraw/zinc/41/52/77/169415277.db2.gz UMVOYRVORIDEAI-UHFFFAOYSA-N -1 0 196.149 1.685 50 0 ADAARM O=[S@]([O-])c1ccccc1Cl 95483756 169415309 /nfs/dbraw/zinc/41/53/09/169415309.db2.gz VDLWSAISTMYDDE-UHFFFAOYSA-N -1 0 176.624 1.921 50 0 in-vitro ADAARM O=[S@]([O-])c1ccc(Cl)s1 33940519 169415314 /nfs/dbraw/zinc/41/53/14/169415314.db2.gz FRTVDSHLRLSAFL-UHFFFAOYSA-N -1 0 182.653 1.982 50 0 in-vitro ADAARM O=[S@]([O-])c1ccccc1 19735108 169415470 /nfs/dbraw/zinc/41/54/70/169415470.db2.gz JEHKKBHWRAXMCH-UHFFFAOYSA-N -1 0 142.179 1.267 50 0 in-vivo ADAARM O=[S@]([O-])c1cc(F)cc(F)c1 95483771 169415510 /nfs/dbraw/zinc/41/55/10/169415510.db2.gz KXRGVZJIONPWMX-UHFFFAOYSA-N -1 0 178.159 1.545 50 0 ADAARM O=[S@@]([O-])c1cccc(F)c1F 66318978 169415566 /nfs/dbraw/zinc/41/55/66/169415566.db2.gz PLKUAKAVTCXGOA-UHFFFAOYSA-N -1 0 178.159 1.545 50 0 ADAARM O=c1[nH]c(=S)[n-]c2ccc(F)cc12 21949882 169416554 /nfs/dbraw/zinc/41/65/54/169416554.db2.gz GHVBYTWFUWPYDX-UHFFFAOYSA-N -1 0 196.206 1.351 50 0 in-vitro ADAARM O=c1cc([O-])c2cc(F)ccc2o1 58022 169418432 /nfs/dbraw/zinc/41/84/32/169418432.db2.gz JCOYNGQUPPGRNB-UHFFFAOYSA-N -1 0 180.134 1.638 50 0 in-vitro ADAARM O=c1cc([O-])c2c(F)cccc2o1 75883118 169418793 /nfs/dbraw/zinc/41/87/93/169418793.db2.gz ZPDOIYLPXZMHMA-UHFFFAOYSA-N -1 0 180.134 1.638 50 0 ADAARM O=c1cc(Cl)[n-]nc1Cl 5425248 169456810 /nfs/dbraw/zinc/45/68/10/169456810.db2.gz UZRZWRDICWBWBA-UHFFFAOYSA-N -1 0 164.979 1.489 50 0 in-vitro ADAARM O=c1nc(-c2cccs2)[n-]o1 36379845 169460270 /nfs/dbraw/zinc/46/02/70/169460270.db2.gz JMWWXAYHYFHICF-UHFFFAOYSA-N -1 0 168.177 1.504 50 0 in-vitro ADAARM [O-]c1cnccc1Cl 2583363 169460311 /nfs/dbraw/zinc/46/03/11/169460311.db2.gz GQORRJKLCCMNPX-UHFFFAOYSA-N -1 0 129.546 1.441 50 0 in-vitro ADAARM [O-]c1cnn(-c2ccc(F)cc2)c1 39334327 169460744 /nfs/dbraw/zinc/46/07/44/169460744.db2.gz QRZKTHXGLQTSDM-UHFFFAOYSA-N -1 0 178.166 1.717 50 0 ADAARM O=c1nc(-c2ccccc2)[n-]s1 39250744 169460931 /nfs/dbraw/zinc/46/09/31/169460931.db2.gz RPGVJHOPAAGFGC-UHFFFAOYSA-N -1 0 178.216 1.911 50 0 ADAARM S=C([S-])N1CCCCC1 4403275 169461699 /nfs/dbraw/zinc/46/16/99/169461699.db2.gz FAIPQCJQEAURIB-UHFFFAOYSA-N -1 0 161.295 1.687 50 0 in-vitro ADAARM O=c1o[n-]n(-c2ccccc2)c1=S 136988239 343983355 /nfs/dbraw/zinc/98/33/55/343983355.db2.gz SMKNSCUUGWLZJX-UHFFFAOYSA-N -1 0 194.215 1.488 50 0 ADAARM O=C([O-])C[C@@H]1OCc2cc(O)ccc21 146745680 344042228 /nfs/dbraw/zinc/04/22/28/344042228.db2.gz SSEAMGUQKVAFFP-VIFPVBQESA-N -1 0 194.186 1.438 50 0 ADAARM O=C([O-])CC1(CO)CCCCC1 1530 170990748 /nfs/dbraw/zinc/99/07/48/170990748.db2.gz WMJPAYUKEVEBCN-UHFFFAOYSA-N -1 0 172.224 1.404 50 0 in-man ADAARM CCCc1ncc(C(=O)[O-])s1 2185 170990770 /nfs/dbraw/zinc/99/07/70/170990770.db2.gz IOSZDNOGOPHEPH-UHFFFAOYSA-N -1 0 171.221 1.794 50 0 in-man ADAARM O=C([O-])CCC(=O)Oc1ccccc1 27667 170990814 /nfs/dbraw/zinc/99/08/14/170990814.db2.gz XISIEQIDFFXZCP-UHFFFAOYSA-N -1 0 194.186 1.457 50 0 ADAARM O=C([O-])c1ccc2cc[nH]c2c1 58267 170990890 /nfs/dbraw/zinc/99/08/90/170990890.db2.gz GHTDODSYDCPOCW-UHFFFAOYSA-N -1 0 161.160 1.866 50 0 in-vitro ADAARM O=C([O-])c1ccccc1O 1554 170990984 /nfs/dbraw/zinc/99/09/84/170990984.db2.gz YGSDEFSMJLZEOE-UHFFFAOYSA-N -1 0 138.122 1.090 50 0 endogenous,fda ADAARM O=C([O-])c1ccc2nsnc2c1 128608 170991378 /nfs/dbraw/zinc/99/13/78/170991378.db2.gz YHMXJZVGBCACMT-UHFFFAOYSA-N -1 0 180.188 1.390 50 0 in-vitro ADAARM O=C([O-])C(F)(F)c1ccccc1 134017 170991633 /nfs/dbraw/zinc/99/16/33/170991633.db2.gz PFKSLFZFBCIJOI-UHFFFAOYSA-N -1 0 172.130 1.863 50 0 ADAARM O=C([O-])Cc1c[nH]c2ccccc12 83860 170991767 /nfs/dbraw/zinc/99/17/67/170991767.db2.gz SEOVTRFCIGRIMH-UHFFFAOYSA-N -1 0 175.187 1.795 50 0 endogenous,world ADAARM O=C([O-])c1nc2ccccc2[nH]1 158649 170992019 /nfs/dbraw/zinc/99/20/19/170992019.db2.gz RHXSYTACTOMVLJ-UHFFFAOYSA-N -1 0 162.148 1.261 50 0 in-vivo ADAARM O=C([O-])CCC(=O)c1ccccc1 155985 170992131 /nfs/dbraw/zinc/99/21/31/170992131.db2.gz KMQLIDDEQAJAGJ-UHFFFAOYSA-N -1 0 178.187 1.734 50 0 biogenic,in-vitro ADAARM O=C([O-])c1ccc2cnccc2n1 154200 170992272 /nfs/dbraw/zinc/99/22/72/170992272.db2.gz OZZMWXQJCJUCEJ-UHFFFAOYSA-N -1 0 174.159 1.328 50 0 in-vitro ADAARM O=Cc1ccc(C(=O)[O-])cc1 151786 170992304 /nfs/dbraw/zinc/99/23/04/170992304.db2.gz GOUHYARYYWKXHS-UHFFFAOYSA-N -1 0 150.133 1.197 50 0 biogenic,in-vitro ADAARM O=C([O-])c1ccc2cccnc2n1 151271 170992397 /nfs/dbraw/zinc/99/23/97/170992397.db2.gz SNLMOXFUCILIPL-UHFFFAOYSA-N -1 0 174.159 1.328 50 0 in-vitro ADAARM O=C([O-])Cc1ccc(Cl)cc1 156077 170992456 /nfs/dbraw/zinc/99/24/56/170992456.db2.gz CDPKJZJVTHSESZ-UHFFFAOYSA-N -1 0 170.595 1.967 50 0 in-vitro ADAARM O=C([O-])Cc1cc(F)cc(F)c1 164762 170992938 /nfs/dbraw/zinc/99/29/38/170992938.db2.gz IGGNSAVLXJKCNH-UHFFFAOYSA-N -1 0 172.130 1.592 50 0 in-vitro ADAARM O=C([O-])c1cccc2nccnc12 266930 170993493 /nfs/dbraw/zinc/99/34/93/170993493.db2.gz QLZNISOPACYKOR-UHFFFAOYSA-N -1 0 174.159 1.328 50 0 in-vitro ADAARM Cc1ccccc1N1CC(=O)N=C1[O-] 268677 170993624 /nfs/dbraw/zinc/99/36/24/170993624.db2.gz PFCXYVNNVWLTQA-UHFFFAOYSA-N -1 0 190.202 1.051 50 0 ADAARM O=C([O-])CC(=O)Nc1ccccc1 230457 170993752 /nfs/dbraw/zinc/99/37/52/170993752.db2.gz NOJXRHBIVBIMQY-UHFFFAOYSA-N -1 0 179.175 1.100 50 0 in-vitro ADAARM O=C([O-])c1sccc1F 334390 170994345 /nfs/dbraw/zinc/99/43/45/170994345.db2.gz WPHRBUAOSDHRDS-UHFFFAOYSA-N -1 0 146.142 1.585 50 0 in-vitro ADAARM O=C([O-])C1(O)CCCCCC1 394798 170994850 /nfs/dbraw/zinc/99/48/50/170994850.db2.gz IVOHSGDSPNQSDJ-UHFFFAOYSA-N -1 0 158.197 1.156 50 0 ADAARM CC(=O)Nc1cc(C(=O)[O-])ccc1C 394763 170994896 /nfs/dbraw/zinc/99/48/96/170994896.db2.gz FGHGVZVGAYQACH-UHFFFAOYSA-N -1 0 193.202 1.652 50 0 in-vitro ADAARM CC(=O)Nc1ccc(C(=O)[O-])c(O)c1 394086 170994937 /nfs/dbraw/zinc/99/49/37/170994937.db2.gz YBTVSGCNBZPRBD-UHFFFAOYSA-N -1 0 195.174 1.049 50 0 in-vitro ADAARM C/C=C(/C)C(=O)[O-] 897447 170996026 /nfs/dbraw/zinc/99/60/26/170996026.db2.gz UIERETOOQGIECD-ARJAWSKDSA-N -1 0 100.117 1.037 50 0 endogenous,in-man ADAARM O=C([O-])CCC(=O)c1ccc[nH]1 1561730 170997628 /nfs/dbraw/zinc/99/76/28/170997628.db2.gz IHWFTTRPDRDPCK-UHFFFAOYSA-N -1 0 167.164 1.062 50 0 in-vitro ADAARM NC(=O)c1ccccc1[S-] 1603710 170998539 /nfs/dbraw/zinc/99/85/39/170998539.db2.gz RIDMSOMIFFTEJO-UHFFFAOYSA-N -1 0 153.206 1.074 50 0 ADAARM O=C([O-])c1cccc2cnccc12 1598514 170998593 /nfs/dbraw/zinc/99/85/93/170998593.db2.gz ZIPLFLRGHZAXSJ-UHFFFAOYSA-N -1 0 173.171 1.933 50 0 in-vitro ADAARM O=C([O-])c1cccc2cc[nH]c(=O)c12 1610874 170998608 /nfs/dbraw/zinc/99/86/08/170998608.db2.gz QBXCLJYVSNJXSS-UHFFFAOYSA-N -1 0 189.170 1.226 50 0 in-vitro ADAARM O=C([O-])c1ccc2cccnc2c1O 1641403 170999047 /nfs/dbraw/zinc/99/90/47/170999047.db2.gz JYIAZVFJRYLCBH-UHFFFAOYSA-N -1 0 189.170 1.639 50 0 in-vitro ADAARM O=C([O-])CCC(=O)c1ccc(O)cc1 1671967 170999927 /nfs/dbraw/zinc/99/99/27/170999927.db2.gz QKDLXQWEBIYZSS-UHFFFAOYSA-N -1 0 194.186 1.440 50 0 ADAARM O=C([O-])CC1(O)CCCCC1 1692090 171000737 /nfs/dbraw/zinc/00/07/37/171000737.db2.gz AADJJWDBCQRALD-UHFFFAOYSA-N -1 0 158.197 1.156 50 0 in-vitro ADAARM COc1ccccc1C[C@@H](C)C(=O)[O-] 1691698 171000748 /nfs/dbraw/zinc/00/07/48/171000748.db2.gz LCRORJOEAPJBDW-MRVPVSSYSA-N -1 0 194.230 1.958 50 0 ADAARM CC(=O)C[C@H](C(=O)[O-])c1ccccc1 1692492 171000791 /nfs/dbraw/zinc/00/07/91/171000791.db2.gz VUGQILCTHFEHDB-JTQLQIEISA-N -1 0 192.214 1.834 50 0 ADAARM O=C([O-])C=C1CCCCC1 1689843 171000903 /nfs/dbraw/zinc/00/09/03/171000903.db2.gz UKYISVNNIPKTNG-UHFFFAOYSA-N -1 0 140.182 1.962 50 0 in-vitro ADAARM Cc1ccnc(C(=O)[O-])c1 1702288 171001253 /nfs/dbraw/zinc/00/12/53/171001253.db2.gz CMMURVLHXMNTHY-UHFFFAOYSA-N -1 0 137.138 1.088 50 0 in-vitro ADAARM O=C([O-])CC(=O)c1ccc(F)cc1 1715282 171001261 /nfs/dbraw/zinc/00/12/61/171001261.db2.gz WSWKUJUQMXOEQK-UHFFFAOYSA-N -1 0 182.150 1.483 50 0 in-vitro ADAARM Cc1c[nH]cc1C(=O)[O-] 1709918 171001553 /nfs/dbraw/zinc/00/15/53/171001553.db2.gz FXPOCCDGHHTZAO-UHFFFAOYSA-N -1 0 125.127 1.021 50 0 in-vitro ADAARM C/C=C(/Br)C(=O)[O-] 1716010 171001594 /nfs/dbraw/zinc/00/15/94/171001594.db2.gz YKIKDQYYTAOTPL-NSCUHMNNSA-N -1 0 164.986 1.370 50 0 ADAARM O=C([O-])CCC(=O)c1cccc(O)c1 1703852 171001655 /nfs/dbraw/zinc/00/16/55/171001655.db2.gz RBRZHQLWTDIFSE-UHFFFAOYSA-N -1 0 194.186 1.440 50 0 ADAARM CCSCCCC(=O)[O-] 1736707 171002010 /nfs/dbraw/zinc/00/20/10/171002010.db2.gz DBNZPPFTPCELJG-UHFFFAOYSA-N -1 0 148.227 1.604 50 0 in-vitro ADAARM CCSCCC(=O)[O-] 1729241 171002051 /nfs/dbraw/zinc/00/20/51/171002051.db2.gz MSFAOLUZTRRBJG-UHFFFAOYSA-N -1 0 134.200 1.214 50 0 in-vitro ADAARM CC(C)(C)SCC(=O)[O-] 1718825 171002082 /nfs/dbraw/zinc/00/20/82/171002082.db2.gz JXOAXKCHGMRTGL-UHFFFAOYSA-N -1 0 148.227 1.603 50 0 in-vitro ADAARM O=C([O-])C1(Br)CCC1 1730172 171002258 /nfs/dbraw/zinc/00/22/58/171002258.db2.gz YREQYUFYDFSXJC-UHFFFAOYSA-N -1 0 179.013 1.389 50 0 in-vitro ADAARM O=C([O-])C(=O)CCc1ccccc1 1845776 171002649 /nfs/dbraw/zinc/00/26/49/171002649.db2.gz PPKAIMDMNWBOKN-UHFFFAOYSA-N -1 0 178.187 1.273 50 0 in-vitro ADAARM COC(=O)[C@H]1CCC[C@H](C(=O)[O-])C1 1767973 171002697 /nfs/dbraw/zinc/00/26/97/171002697.db2.gz PODOUIALODEQFA-BQBZGAKWSA-N -1 0 186.207 1.050 50 0 in-vitro ADAARM COC(=O)[C@H]1CCC[C@@H](C(=O)[O-])C1 1767970 171002779 /nfs/dbraw/zinc/00/27/79/171002779.db2.gz PODOUIALODEQFA-RQJHMYQMSA-N -1 0 186.207 1.050 50 0 in-vitro ADAARM CCC/C=C/C(=O)[O-] 1850698 171002945 /nfs/dbraw/zinc/00/29/45/171002945.db2.gz NIONDZDPPYHYKY-SNAWJCMRSA-N -1 0 114.144 1.427 50 0 endogenous,in-man ADAARM COC(=O)[C@@H]1CCC[C@H](C(=O)[O-])C1 1767976 171002961 /nfs/dbraw/zinc/00/29/61/171002961.db2.gz PODOUIALODEQFA-NKWVEPMBSA-N -1 0 186.207 1.050 50 0 in-vitro ADAARM O=C([O-])c1ccccc1SCCO 1761831 171003086 /nfs/dbraw/zinc/00/30/86/171003086.db2.gz JCSPGCUGRGURES-UHFFFAOYSA-N -1 0 198.243 1.469 50 0 in-vitro ADAARM Cc1ccccc1C(=O)[O-] 1850420 171003116 /nfs/dbraw/zinc/00/31/16/171003116.db2.gz ZWLPBLYKEWSWPD-UHFFFAOYSA-N -1 0 136.150 1.693 50 0 biogenic,in-man ADAARM [S-]c1ccccc1 1867127 171003214 /nfs/dbraw/zinc/00/32/14/171003214.db2.gz RMVRSNDYEFQCLF-UHFFFAOYSA-N -1 0 110.181 1.975 50 0 endogenous,in-man ADAARM CCC/C=C/CC(=O)[O-] 2011316 171003440 /nfs/dbraw/zinc/00/34/40/171003440.db2.gz BCYXFRMDZWKZSF-SNAWJCMRSA-N -1 0 128.171 1.817 50 0 in-vitro ADAARM CC(=O)CCCCCC(=O)[O-] 2019337 171003686 /nfs/dbraw/zinc/00/36/86/171003686.db2.gz OSAHCBHKCKPJGI-UHFFFAOYSA-N -1 0 158.197 1.611 50 0 ADAARM CC(=O)C[C@@H](C(=O)[O-])c1ccccc1 2043761 171003953 /nfs/dbraw/zinc/00/39/53/171003953.db2.gz VUGQILCTHFEHDB-SNVBAGLBSA-N -1 0 192.214 1.834 50 0 ADAARM O=Cc1cccc(C(=O)[O-])c1 2034365 171004024 /nfs/dbraw/zinc/00/40/24/171004024.db2.gz UHDNUPHSDMOGCR-UHFFFAOYSA-N -1 0 150.133 1.197 50 0 in-vitro ADAARM COc1ccccc1C[C@H](C)C(=O)[O-] 2043887 171004245 /nfs/dbraw/zinc/00/42/45/171004245.db2.gz LCRORJOEAPJBDW-QMMMGPOBSA-N -1 0 194.230 1.958 50 0 ADAARM O=C([O-])C=C(Cl)Cl 2039450 171004359 /nfs/dbraw/zinc/00/43/59/171004359.db2.gz HYODZVPUCNBWNY-UHFFFAOYSA-N -1 0 140.953 1.390 50 0 in-vitro ADAARM C/C=C/CC(=O)[O-] 2037375 171004383 /nfs/dbraw/zinc/00/43/83/171004383.db2.gz UIUWNILCHFBLEQ-NSCUHMNNSA-N -1 0 100.117 1.037 50 0 in-vitro ADAARM O=[P@]1([O-])COc2ccccc2O1 2330356 171004572 /nfs/dbraw/zinc/00/45/72/171004572.db2.gz OPKAQBFACQAXIR-UHFFFAOYSA-N -1 0 186.103 1.601 50 0 ADAARM O=C([O-])CCC(F)(F)F 2149736 171004615 /nfs/dbraw/zinc/00/46/15/171004615.db2.gz WTUCTMYLCMVYEX-UHFFFAOYSA-N -1 0 142.076 1.414 50 0 in-vitro ADAARM Nc1ccc(F)c(F)c1O 2243214 171004666 /nfs/dbraw/zinc/00/46/66/171004666.db2.gz KRURHZHJEDNBCM-UHFFFAOYSA-N -1 0 145.108 1.253 50 0 in-vitro ADAARM O=C([O-])CNc1ccccc1F 2140915 171004719 /nfs/dbraw/zinc/00/47/19/171004719.db2.gz VCJRLZZBUWJOGG-UHFFFAOYSA-N -1 0 169.155 1.322 50 0 ADAARM O=[P@@H]([O-])CCc1ccco1 2279015 171004743 /nfs/dbraw/zinc/00/47/43/171004743.db2.gz BMAMUNOQSHYWRH-UHFFFAOYSA-N -1 0 160.109 1.289 50 0 ADAARM O=C([O-])C(=O)c1cccs1 2141008 171004757 /nfs/dbraw/zinc/00/47/57/171004757.db2.gz GIWRVUADKUVEGU-UHFFFAOYSA-N -1 0 156.162 1.015 50 0 ADAARM Nc1ccc(F)c(CC(=O)[O-])c1 2243180 171004851 /nfs/dbraw/zinc/00/48/51/171004851.db2.gz BLACESYPDXQDMQ-UHFFFAOYSA-N -1 0 169.155 1.035 50 0 in-vitro ADAARM O=C([O-])C(F)(F)C(F)(F)C(F)F 2096147 171004875 /nfs/dbraw/zinc/00/48/75/171004875.db2.gz ACPUHIQZFSBBGQ-UHFFFAOYSA-N -1 0 196.046 1.607 50 0 in-vitro ADAARM O=Cc1cccc(F)c1O 2242717 171004984 /nfs/dbraw/zinc/00/49/84/171004984.db2.gz NWDHTEIVMDYWQJ-UHFFFAOYSA-N -1 0 140.113 1.344 50 0 in-vitro ADAARM COC(=O)C1N=c2ccccc2=C1[O-] 2243036 171005111 /nfs/dbraw/zinc/00/51/11/171005111.db2.gz GHRXPKBLHFSXTB-UHFFFAOYSA-N -1 0 191.186 1.660 50 0 in-vitro ADAARM CC(=O)Nc1c(F)cccc1C(=O)[O-] 2243415 171005129 /nfs/dbraw/zinc/00/51/29/171005129.db2.gz CRYXMLONVFAWEC-UHFFFAOYSA-N -1 0 197.165 1.482 50 0 ADAARM O=C([O-])c1ccc2c(c1)C(=O)CC2 2391872 171005263 /nfs/dbraw/zinc/00/52/63/171005263.db2.gz BIABIACQHKYEEB-UHFFFAOYSA-N -1 0 176.171 1.514 50 0 in-vitro ADAARM O=C([O-])c1cccnc1C(F)(F)F 2386470 171005513 /nfs/dbraw/zinc/00/55/13/171005513.db2.gz BFROETNLEIAWNO-UHFFFAOYSA-N -1 0 191.108 1.799 50 0 in-vitro ADAARM O=C([O-])c1cccc(CO)c1F 2386430 171005620 /nfs/dbraw/zinc/00/56/20/171005620.db2.gz VZUWHOMAXWKXOF-UHFFFAOYSA-N -1 0 170.139 1.016 50 0 in-vitro ADAARM O=C([O-])/C(F)=C/c1cccnc1 2389572 171005663 /nfs/dbraw/zinc/00/56/63/171005663.db2.gz JCFUUOVZEHIBNV-DAXSKMNVSA-N -1 0 167.139 1.477 50 0 in-vitro ADAARM O=C([O-])Cc1ccc(Cl)nc1 2386978 171005671 /nfs/dbraw/zinc/00/56/71/171005671.db2.gz XWVPSJPQWOVRHJ-UHFFFAOYSA-N -1 0 171.583 1.362 50 0 in-vitro ADAARM O=C([O-])C(=O)Cc1ccc(Cl)cc1 2455558 171005730 /nfs/dbraw/zinc/00/57/30/171005730.db2.gz VRYUGTMBOLOQTA-UHFFFAOYSA-N -1 0 198.605 1.536 50 0 ADAARM O=C([O-])c1ccnc(Cl)c1F 2525283 171005947 /nfs/dbraw/zinc/00/59/47/171005947.db2.gz NWNWBLRKHOVSEL-UHFFFAOYSA-N -1 0 175.546 1.572 50 0 in-vitro ADAARM O=Cc1ccccc1/C=C/C(=O)[O-] 2513317 171005983 /nfs/dbraw/zinc/00/59/83/171005983.db2.gz ZIUMNQBNEUJSSL-AATRIKPKSA-N -1 0 176.171 1.597 50 0 in-vitro ADAARM Cc1ccnc(Cl)c1O 2526741 171005997 /nfs/dbraw/zinc/00/59/97/171005997.db2.gz KLEQEGMDNINOTL-UHFFFAOYSA-N -1 0 143.573 1.749 50 0 in-vitro ADAARM O=C([O-])CC(F)(F)F 2526262 171006070 /nfs/dbraw/zinc/00/60/70/171006070.db2.gz KSNKQSPJFRQSEI-UHFFFAOYSA-N -1 0 128.049 1.023 50 0 ADAARM O=C([O-])c1ccc2c(c1)CCC2=O 2524862 171006112 /nfs/dbraw/zinc/00/61/12/171006112.db2.gz SLLCLJRVOCBDTC-UHFFFAOYSA-N -1 0 176.171 1.514 50 0 in-vitro ADAARM Oc1ccc(O)c(F)c1F 2525459 171006218 /nfs/dbraw/zinc/00/62/18/171006218.db2.gz QLKWZXXUWUOXCH-UHFFFAOYSA-N -1 0 146.092 1.376 50 0 ADAARM COc1ccc2c(C(=O)[O-])n[nH]c2c1 2513828 171006315 /nfs/dbraw/zinc/00/63/15/171006315.db2.gz NRJPGEXONZLCQP-UHFFFAOYSA-N -1 0 192.174 1.270 50 0 in-vitro ADAARM O=C([O-])c1cccc2c1OCCCO2 2510524 171006381 /nfs/dbraw/zinc/00/63/81/171006381.db2.gz XUXFXVMZIJMUIO-UHFFFAOYSA-N -1 0 194.186 1.546 50 0 ADAARM CC1(C)C[C@@H]1C(=O)[O-] 2540005 171006615 /nfs/dbraw/zinc/00/66/15/171006615.db2.gz BFNMOMYTTGHNGJ-SCSAIBSYSA-N -1 0 114.144 1.117 50 0 in-vitro ADAARM O=c1cc(-c2ccco2)[n-][nH]1 2537553 171006688 /nfs/dbraw/zinc/00/66/88/171006688.db2.gz JUGKNVFOSHLNDB-UHFFFAOYSA-N -1 0 150.137 1.375 50 0 ADAARM O=C([O-])c1cccc2nsnc12 2548454 171006704 /nfs/dbraw/zinc/00/67/04/171006704.db2.gz ZGDGZMOKXTUMEV-UHFFFAOYSA-N -1 0 180.188 1.390 50 0 in-vitro ADAARM O=C([O-])c1ccc2c(c1)COC2=O 2529217 171006875 /nfs/dbraw/zinc/00/68/75/171006875.db2.gz QTWUWCFGWYYRRL-UHFFFAOYSA-N -1 0 178.143 1.055 50 0 in-vitro ADAARM O=C([O-])Cc1c[nH]c2cccc(F)c12 2539060 171006881 /nfs/dbraw/zinc/00/68/81/171006881.db2.gz QBQZALKPPLUCQY-UHFFFAOYSA-N -1 0 193.177 1.934 50 0 in-vitro ADAARM O=C([O-])c1ccnc(N2CCCC2)c1 2527392 171006884 /nfs/dbraw/zinc/00/68/84/171006884.db2.gz PQLHQGBNMJTAEH-UHFFFAOYSA-N -1 0 192.218 1.380 50 0 in-vitro ADAARM O=C([O-])c1ncc(F)cc1F 2548105 171006897 /nfs/dbraw/zinc/00/68/97/171006897.db2.gz QKLXAJQKMIWFRC-UHFFFAOYSA-N -1 0 159.091 1.058 50 0 in-vitro ADAARM O=C([O-])CCC(F)=C(F)F 2530955 171006910 /nfs/dbraw/zinc/00/69/10/171006910.db2.gz YWHZHTHRRXAUFQ-UHFFFAOYSA-N -1 0 154.087 1.929 50 0 in-vitro ADAARM COc1ccc2c(C(=O)[O-])c[nH]c2c1 2547988 171006912 /nfs/dbraw/zinc/00/69/12/171006912.db2.gz LPBGVZVDBKMWFS-UHFFFAOYSA-N -1 0 191.186 1.875 50 0 in-vitro ADAARM O=C([O-])C[C@H]1C[C@@H]2CC[C@H]1C2 2534414 171006931 /nfs/dbraw/zinc/00/69/31/171006931.db2.gz FYHBMPWRHCWNBC-GJMOJQLCSA-N -1 0 154.209 1.897 50 0 ADAARM O=C([O-])c1nc(Cl)ccc1F 2539922 171006938 /nfs/dbraw/zinc/00/69/38/171006938.db2.gz YGDRQLYJJGEHCC-UHFFFAOYSA-N -1 0 175.546 1.572 50 0 in-vitro ADAARM O=C([O-])c1n[nH]c2c(Cl)cccc12 2547952 171006957 /nfs/dbraw/zinc/00/69/57/171006957.db2.gz HVKKAELOIRDAAI-UHFFFAOYSA-N -1 0 196.593 1.915 50 0 in-vitro ADAARM O=Cc1cccc(Cl)c1[O-] 2540759 171006964 /nfs/dbraw/zinc/00/69/64/171006964.db2.gz DOHOPUBZLWVZMZ-UHFFFAOYSA-N -1 0 156.568 1.858 50 0 in-vitro ADAARM O=C([O-])c1noc2c1CCCCC2 2537693 171007070 /nfs/dbraw/zinc/00/70/70/171007070.db2.gz IOXIIOUTRNRNQM-UHFFFAOYSA-N -1 0 181.191 1.642 50 0 in-vitro ADAARM O=C([O-])c1cccc(-n2cccn2)c1 2559640 171007279 /nfs/dbraw/zinc/00/72/79/171007279.db2.gz KLMWJDGRIJPPSS-UHFFFAOYSA-N -1 0 188.186 1.571 50 0 in-vitro ADAARM O=C([O-])c1ccccc1OC(F)F 2560127 171007398 /nfs/dbraw/zinc/00/73/98/171007398.db2.gz AGDOJFCUKQMLHD-UHFFFAOYSA-N -1 0 188.129 1.986 50 0 in-vitro ADAARM O=C([O-])c1cccc2c1OCC2 2567294 171007503 /nfs/dbraw/zinc/00/75/03/171007503.db2.gz UHXBMSNEECJPSX-UHFFFAOYSA-N -1 0 164.160 1.320 50 0 in-vitro ADAARM O=C([O-])CC(=O)Oc1ccccc1 2557473 171007507 /nfs/dbraw/zinc/00/75/07/171007507.db2.gz FQCRIFDLUQGBHF-UHFFFAOYSA-N -1 0 180.159 1.067 50 0 ADAARM O=C([O-])c1ccc2cccnc2c1 2563266 171007520 /nfs/dbraw/zinc/00/75/20/171007520.db2.gz WXXVQWSDMOAHHV-UHFFFAOYSA-N -1 0 173.171 1.933 50 0 ADAARM O=C([O-])CC(=O)Nc1ccc(F)cc1 2557476 171007570 /nfs/dbraw/zinc/00/75/70/171007570.db2.gz ISLQUPSDLYAGBQ-UHFFFAOYSA-N -1 0 197.165 1.239 50 0 ADAARM O=C([O-])c1cccnc1N1CCCC1 2563883 171007580 /nfs/dbraw/zinc/00/75/80/171007580.db2.gz DTUSJCJZQJAPGD-UHFFFAOYSA-N -1 0 192.218 1.380 50 0 in-vitro ADAARM CC(C)C(=O)CCCCC(=O)[O-] 2579875 171007822 /nfs/dbraw/zinc/00/78/22/171007822.db2.gz OCTWQXZMIOXBML-UHFFFAOYSA-N -1 0 172.224 1.857 50 0 ADAARM [O-]n1nnc2ccc(Cl)cc21 2570270 171007849 /nfs/dbraw/zinc/00/78/49/171007849.db2.gz TZCYLJGNWDVJRA-UHFFFAOYSA-N -1 0 169.571 1.322 50 0 in-vitro ADAARM O=C([O-])C1(C(F)(F)F)CCC1 2576099 171007974 /nfs/dbraw/zinc/00/79/74/171007974.db2.gz HYRCPSRIIWIESW-UHFFFAOYSA-N -1 0 168.114 1.804 50 0 in-vitro ADAARM CC(C)C(=O)CCCC(=O)[O-] 2579874 171007986 /nfs/dbraw/zinc/00/79/86/171007986.db2.gz XAFMFBWCKDAJLS-UHFFFAOYSA-N -1 0 158.197 1.466 50 0 ADAARM O=C([O-])Cc1c[nH]c2cc(F)ccc12 2572396 171008025 /nfs/dbraw/zinc/00/80/25/171008025.db2.gz OOEZASHYQRURRT-UHFFFAOYSA-N -1 0 193.177 1.934 50 0 in-vitro ADAARM O=C([O-])CCC(=O)c1cccnc1 2570173 171008099 /nfs/dbraw/zinc/00/80/99/171008099.db2.gz JGSUNMCABQUBOY-UHFFFAOYSA-N -1 0 179.175 1.129 50 0 endogenous,in-man ADAARM O=C([O-])Cc1cc(F)c(F)c(F)c1 2575058 171008115 /nfs/dbraw/zinc/00/81/15/171008115.db2.gz PQGPUBAARWWOOP-UHFFFAOYSA-N -1 0 190.120 1.731 50 0 in-vitro ADAARM O=C([O-])Cc1cc(F)c(F)cc1F 2572149 171008189 /nfs/dbraw/zinc/00/81/89/171008189.db2.gz YSQLGGQUQDTBSL-UHFFFAOYSA-N -1 0 190.120 1.731 50 0 in-vitro ADAARM Cc1ccccc1NC(=O)C(=O)[O-] 2571635 171008197 /nfs/dbraw/zinc/00/81/97/171008197.db2.gz PORKFZUSLXVORE-UHFFFAOYSA-N -1 0 179.175 1.018 50 0 in-vitro ADAARM O=C([O-])c1ccc2c(c1)CCCN2 2571284 171008276 /nfs/dbraw/zinc/00/82/76/171008276.db2.gz ARNALYPZOYPNAF-UHFFFAOYSA-N -1 0 177.203 1.743 50 0 in-vitro ADAARM O=C([O-])Cc1cc(F)cc(F)c1F 2575073 171008313 /nfs/dbraw/zinc/00/83/13/171008313.db2.gz HHVKNKDKNBABCU-UHFFFAOYSA-N -1 0 190.120 1.731 50 0 in-vitro ADAARM O=C([O-])CNc1cccc(Cl)c1 2578518 171008332 /nfs/dbraw/zinc/00/83/32/171008332.db2.gz KZXFAYGKDCLTER-UHFFFAOYSA-N -1 0 185.610 1.837 50 0 ADAARM O=c1[n-]nnn1-c1cccc(Cl)c1 2601301 171008547 /nfs/dbraw/zinc/00/85/47/171008547.db2.gz MSLVTZDNJRIWSU-UHFFFAOYSA-N -1 0 196.597 1.021 50 0 ADAARM O=c1[n-]c(F)c(F)cc1F 2599115 171008602 /nfs/dbraw/zinc/00/86/02/171008602.db2.gz PWBGZZXJAMGVGQ-UHFFFAOYSA-N -1 0 149.071 1.205 50 0 in-vitro ADAARM COC(=O)c1c(C)[nH]c(C(=O)[O-])c1C 2643995 171008702 /nfs/dbraw/zinc/00/87/02/171008702.db2.gz LEZHGGAPMRGBOP-UHFFFAOYSA-N -1 0 197.190 1.116 50 0 ADAARM O=C([O-])C1(C(F)(F)F)CC1 2598114 171008780 /nfs/dbraw/zinc/00/87/80/171008780.db2.gz SKCBKBCACWDALV-UHFFFAOYSA-N -1 0 154.087 1.414 50 0 in-vitro ADAARM COc1ccccc1NCCC(=O)[O-] 3263976 171009005 /nfs/dbraw/zinc/00/90/05/171009005.db2.gz PQEUQSTVFNTQPB-UHFFFAOYSA-N -1 0 195.218 1.582 50 0 in-vitro ADAARM COc1ccc(NCCC(=O)[O-])cc1 3316913 171009089 /nfs/dbraw/zinc/00/90/89/171009089.db2.gz HLBRZWKCTRYLRH-UHFFFAOYSA-N -1 0 195.218 1.582 50 0 in-vitro ADAARM O=[P@@H]([O-])c1ccc(Cl)cc1 3165596 171009268 /nfs/dbraw/zinc/00/92/68/171009268.db2.gz OTPXZHNAMQSFOB-UHFFFAOYSA-N -1 0 176.539 1.432 50 0 ADAARM Cc1ccccc1NCCC(=O)[O-] 3319646 171009590 /nfs/dbraw/zinc/00/95/90/171009590.db2.gz HCXWJUKTMCSHFJ-UHFFFAOYSA-N -1 0 179.219 1.882 50 0 in-vitro ADAARM O=C([O-])C(Cl)(Cl)Cl 3791092 171010158 /nfs/dbraw/zinc/01/01/58/171010158.db2.gz YNJBWRMUSHSURL-UHFFFAOYSA-N -1 0 163.387 1.441 50 0 endogenous,in-man ADAARM O=C([O-])c1ccc2scnc2c1 3880848 171010206 /nfs/dbraw/zinc/01/02/06/171010206.db2.gz RBIZQDIIVYJNRS-UHFFFAOYSA-N -1 0 179.200 1.995 50 0 in-vitro ADAARM O=C([O-])c1ccc2c(c1)OCCO2 3884616 171010281 /nfs/dbraw/zinc/01/02/81/171010281.db2.gz JWZQJTGQFHIRFQ-UHFFFAOYSA-N -1 0 180.159 1.156 50 0 ADAARM Nc1ccc(F)c(Cl)c1C(=O)[O-] 3844208 171010343 /nfs/dbraw/zinc/01/03/43/171010343.db2.gz FXHGYJZVTVDARS-UHFFFAOYSA-N -1 0 189.573 1.760 50 0 in-vitro ADAARM O=C([O-])C[C@H]1C[C@H]2CC[C@@H]1C2 3861000 171010370 /nfs/dbraw/zinc/01/03/70/171010370.db2.gz FYHBMPWRHCWNBC-XLPZGREQSA-N -1 0 154.209 1.897 50 0 ADAARM O=C1[N-]C(=O)N(c2ccccc2)C1=O 4207452 171010757 /nfs/dbraw/zinc/01/07/57/171010757.db2.gz AVIPDXGMHBJIGG-UHFFFAOYSA-N -1 0 190.158 1.110 50 0 in-vitro ADAARM C[S@@](=O)c1ccc(C(=O)[O-])cc1 4205246 171010878 /nfs/dbraw/zinc/01/08/78/171010878.db2.gz DTKRTQFUPNGBLZ-LBPRGKRZSA-N -1 0 184.216 1.122 50 0 ADAARM Cc1ccnc(C)c1C(=O)[O-] 4202615 171010948 /nfs/dbraw/zinc/01/09/48/171010948.db2.gz XSZKVKMGSAAAJZ-UHFFFAOYSA-N -1 0 151.165 1.397 50 0 in-vitro ADAARM O=[P@@H]([O-])Cc1ccccc1 3958319 171010953 /nfs/dbraw/zinc/01/09/53/171010953.db2.gz PHIBEYMUALDAQI-UHFFFAOYSA-N -1 0 156.121 1.654 50 0 ADAARM O=C([O-])C(F)(F)C(F)(F)Cl 4015773 171011177 /nfs/dbraw/zinc/01/11/77/171011177.db2.gz XJRMCFMZGRJXEZ-UHFFFAOYSA-N -1 0 180.484 1.538 50 0 in-vitro ADAARM O=C([O-])c1ccc2nccn2c1 4024443 171011190 /nfs/dbraw/zinc/01/11/90/171011190.db2.gz ONOJJCTXSDBVSP-UHFFFAOYSA-N -1 0 162.148 1.033 50 0 in-vitro ADAARM O=C([O-])c1nc2c(s1)CCCC2 4100102 171011237 /nfs/dbraw/zinc/01/12/37/171011237.db2.gz URJVHPYSDFTUKA-UHFFFAOYSA-N -1 0 183.232 1.720 50 0 in-vitro ADAARM O=C([O-])c1ccc2c(c1)CCC2 4202955 171011332 /nfs/dbraw/zinc/01/13/32/171011332.db2.gz FOJQJDBJBNEHTO-UHFFFAOYSA-N -1 0 162.188 1.874 50 0 ADAARM O=C([O-])C(=O)Nc1ccc(Cl)cc1 4206456 171011340 /nfs/dbraw/zinc/01/13/40/171011340.db2.gz SGVMYQGWSLUOHH-UHFFFAOYSA-N -1 0 199.593 1.363 50 0 ADAARM O=C([O-])c1cccc(-c2cc[nH]n2)c1 4200665 171011422 /nfs/dbraw/zinc/01/14/22/171011422.db2.gz RXZRBZWATRFHCS-UHFFFAOYSA-N -1 0 188.186 1.775 50 0 in-vivo ADAARM O=C([O-])c1ccc2c(c1)OCCCO2 4205270 171011424 /nfs/dbraw/zinc/01/14/24/171011424.db2.gz MQSSBVLREFSMDP-UHFFFAOYSA-N -1 0 194.186 1.546 50 0 in-vitro ADAARM O=C([O-])[C@H]1[C@H]2c3ccccc3C[C@H]21 4101018 171011427 /nfs/dbraw/zinc/01/14/27/171011427.db2.gz PPNDVQGPAPLJNH-KXUCPTDWSA-N -1 0 174.199 1.657 50 0 in-vitro ADAARM O=C([O-])c1cccc2c1NCCC2 3953327 171011459 /nfs/dbraw/zinc/01/14/59/171011459.db2.gz PLTGFWDGFXPMCJ-UHFFFAOYSA-N -1 0 177.203 1.743 50 0 in-vitro ADAARM O=C([O-])c1noc2ccccc12 4293800 171011781 /nfs/dbraw/zinc/01/17/81/171011781.db2.gz VPYXATIIMHQAPR-UHFFFAOYSA-N -1 0 163.132 1.526 50 0 in-vitro ADAARM O=C([O-])c1cccc2c1OCCO2 4255460 171011826 /nfs/dbraw/zinc/01/18/26/171011826.db2.gz VCLSWKVAHAJSFL-UHFFFAOYSA-N -1 0 180.159 1.156 50 0 in-vitro ADAARM O=C([O-])C(F)(F)Br 4290612 171011854 /nfs/dbraw/zinc/01/18/54/171011854.db2.gz LZCMQBRCQWOSHZ-UHFFFAOYSA-N -1 0 174.928 1.059 50 0 in-vitro ADAARM O=C([O-])c1ccccc1-n1ccnc1 4262666 171011915 /nfs/dbraw/zinc/01/19/15/171011915.db2.gz JLUJWVALPVZBOU-UHFFFAOYSA-N -1 0 188.186 1.571 50 0 in-vitro ADAARM O=c1cc(C(F)(F)F)[n-][nH]1 4262653 171011974 /nfs/dbraw/zinc/01/19/74/171011974.db2.gz POUDXLOEZWUVFL-UHFFFAOYSA-N -1 0 152.075 1.134 50 0 in-vitro ADAARM O=C([O-])c1cccc(-c2cn[nH]c2)c1 4294283 171012022 /nfs/dbraw/zinc/01/20/22/171012022.db2.gz BXSUQWZHUHROLP-UHFFFAOYSA-N -1 0 188.186 1.775 50 0 in-vitro ADAARM O=Cc1ccc(Cl)cc1C(=O)[O-] 4299109 171012048 /nfs/dbraw/zinc/01/20/48/171012048.db2.gz NQAMSLASTWZONN-UHFFFAOYSA-N -1 0 184.578 1.851 50 0 in-vitro ADAARM O=C([O-])Cc1ccc(F)c(F)c1F 4290226 171012052 /nfs/dbraw/zinc/01/20/52/171012052.db2.gz OSQPRQRJSJMQRJ-UHFFFAOYSA-N -1 0 190.120 1.731 50 0 in-vitro ADAARM Cc1ccccc1[C@H](O)C(=O)[O-] 4294658 171012056 /nfs/dbraw/zinc/01/20/56/171012056.db2.gz LVHVBUDHMBQPMI-QMMMGPOBSA-N -1 0 166.176 1.113 50 0 ADAARM O=C([O-])C(F)(F)C(F)(F)F 4262401 171012069 /nfs/dbraw/zinc/01/20/69/171012069.db2.gz LRMSQVBRUNSOJL-UHFFFAOYSA-N -1 0 164.029 1.269 50 0 ADAARM Nc1ccc(F)c(C(=O)[O-])c1 4240280 171012085 /nfs/dbraw/zinc/01/20/85/171012085.db2.gz WYGAIOJWQDRBRJ-UHFFFAOYSA-N -1 0 155.128 1.106 50 0 in-vitro ADAARM CCN(C(=O)NO)c1ccccc1 148284534 344052234 /nfs/dbraw/zinc/05/22/34/344052234.db2.gz YRPLIRIFSXIAGC-UHFFFAOYSA-N -1 0 180.207 1.612 50 0 ADAARM O=C([O-])c1cccc(-n2ccnc2)c1 4277343 171012294 /nfs/dbraw/zinc/01/22/94/171012294.db2.gz WXHAKCASYYCJED-UHFFFAOYSA-N -1 0 188.186 1.571 50 0 in-vitro ADAARM O=C([O-])Cc1c(F)cc(F)cc1F 4290228 171012312 /nfs/dbraw/zinc/01/23/12/171012312.db2.gz NGEKZFHYZPHNKQ-UHFFFAOYSA-N -1 0 190.120 1.731 50 0 in-vitro ADAARM Cc1ccccc1[C@@H](O)C(=O)[O-] 4294659 171012323 /nfs/dbraw/zinc/01/23/23/171012323.db2.gz LVHVBUDHMBQPMI-MRVPVSSYSA-N -1 0 166.176 1.113 50 0 ADAARM Cc1ccccc1C[P@@](=O)([O-])O 4268695 171012438 /nfs/dbraw/zinc/01/24/38/171012438.db2.gz LGLVXZBJGHANDM-UHFFFAOYSA-N -1 0 186.147 1.673 50 0 ADAARM O=C([O-])c1n[nH]nc1-c1ccccc1 4384478 171012701 /nfs/dbraw/zinc/01/27/01/171012701.db2.gz KZVFXYXQNAYXFT-UHFFFAOYSA-N -1 0 189.174 1.170 50 0 in-vitro ADAARM O=c1[n-]onc1NCc1ccccc1 4343713 171012710 /nfs/dbraw/zinc/01/27/10/171012710.db2.gz RXGFEQVVNTWFPF-UHFFFAOYSA-N -1 0 191.190 1.387 50 0 ADAARM O=C([O-])C1(c2ccccc2F)CC1 4384399 171012714 /nfs/dbraw/zinc/01/27/14/171012714.db2.gz MVQOOJNHXHBCGK-UHFFFAOYSA-N -1 0 180.178 1.942 50 0 in-vitro ADAARM O=C([O-])c1cccc(-c2nc[nH]n2)c1 4384224 171012817 /nfs/dbraw/zinc/01/28/17/171012817.db2.gz SCWSKIDSSDPELO-UHFFFAOYSA-N -1 0 189.174 1.170 50 0 in-vitro ADAARM Cc1ccnc(S[C@@H](C)C(=O)[O-])n1 4384421 171012921 /nfs/dbraw/zinc/01/29/21/171012921.db2.gz QRTAVPJGMHSUIL-LURJTMIESA-N -1 0 198.247 1.350 50 0 ADAARM CCCCc1cc(C(=O)[O-])n[nH]1 4386887 171012975 /nfs/dbraw/zinc/01/29/75/171012975.db2.gz ZJTXSGLJNBAMJS-UHFFFAOYSA-N -1 0 168.196 1.451 50 0 in-vivo ADAARM O=C([O-])c1nc2cc(F)ccc2[nH]1 4453806 171012998 /nfs/dbraw/zinc/01/29/98/171012998.db2.gz TYXHLKWWJIWESF-UHFFFAOYSA-N -1 0 180.138 1.400 50 0 in-vitro ADAARM O=C([O-])CCC(=O)c1ccco1 4502378 171013170 /nfs/dbraw/zinc/01/31/70/171013170.db2.gz WVIZXFWNDLSDAW-UHFFFAOYSA-N -1 0 168.148 1.327 50 0 ADAARM O=C([O-])CC1=CCCCC1 4428785 171013176 /nfs/dbraw/zinc/01/31/76/171013176.db2.gz KDFBPHXESBPHTK-UHFFFAOYSA-N -1 0 140.182 1.962 50 0 in-vitro ADAARM COc1ccccc1NCC(=O)[O-] 4542287 171013290 /nfs/dbraw/zinc/01/32/90/171013290.db2.gz DRMOCHGNKTXIBF-UHFFFAOYSA-N -1 0 181.191 1.192 50 0 in-vitro ADAARM O=C([O-])C[C@@H]1COc2ccccc2O1 4622836 171013468 /nfs/dbraw/zinc/01/34/68/171013468.db2.gz NPEFMXMRSFIHKN-SSDOTTSWSA-N -1 0 194.186 1.301 50 0 in-vitro ADAARM O=C([O-])C1(C(=O)[O-])CCCCC1 4799334 171013518 /nfs/dbraw/zinc/01/35/18/171013518.db2.gz QYQADNCHXSEGJT-UHFFFAOYSA-N -1 0 172.180 1.106 50 0 in-vitro ADAARM Cc1ccccc1[N-]c1nnns1 4678067 171013642 /nfs/dbraw/zinc/01/36/42/171013642.db2.gz DZOGNNYSJOESPD-UHFFFAOYSA-N -1 0 192.247 1.985 50 0 ADAARM O=C([O-])CCC(=O)N1CCCCCC1 4551324 171013674 /nfs/dbraw/zinc/01/36/74/171013674.db2.gz NQZZZROTIKCZGY-UHFFFAOYSA-N -1 0 199.250 1.254 50 0 in-vitro ADAARM O=C([O-])CNc1ccccc1Cl 4743985 171013892 /nfs/dbraw/zinc/01/38/92/171013892.db2.gz NSDVLRONTCKCPY-UHFFFAOYSA-N -1 0 185.610 1.837 50 0 in-vitro ADAARM O=c1cc(-c2cccnc2)[n-][nH]1 4626320 171013951 /nfs/dbraw/zinc/01/39/51/171013951.db2.gz QEVNMIJYSJVKMU-UHFFFAOYSA-N -1 0 161.164 1.177 50 0 ADAARM O=C([O-])C[C@H]1COc2ccccc2O1 4653979 171014234 /nfs/dbraw/zinc/01/42/34/171014234.db2.gz NPEFMXMRSFIHKN-ZETCQYMHSA-N -1 0 194.186 1.301 50 0 in-vitro ADAARM CC(=O)Nc1cc(C(C)=O)ccc1[O-] 5051869 171014445 /nfs/dbraw/zinc/01/44/45/171014445.db2.gz GXAIOAIGWKRNIF-UHFFFAOYSA-N -1 0 193.202 1.553 50 0 ADAARM O=C([O-])c1n[nH]c2c1CCCCC2 5052891 171014794 /nfs/dbraw/zinc/01/47/94/171014794.db2.gz NFNLJMOKEMQHAB-UHFFFAOYSA-N -1 0 180.207 1.377 50 0 in-vitro ADAARM C/C=C/CCC(=O)[O-] 5132839 171015339 /nfs/dbraw/zinc/01/53/39/171015339.db2.gz NIDHFQDUBOVBKZ-NSCUHMNNSA-N -1 0 114.144 1.427 50 0 in-vitro ADAARM O=[P@@H]([O-])[C@H](O)/C=C/c1ccccc1 5092552 171015390 /nfs/dbraw/zinc/01/53/90/171015390.db2.gz URSVXSYIZOAODU-UCUJLANTSA-N -1 0 198.158 1.485 50 0 ADAARM Oc1ccc(O)c([S-])c1 5133255 171015607 /nfs/dbraw/zinc/01/56/07/171015607.db2.gz ZFQJFYYGUOXGRF-UHFFFAOYSA-N -1 0 142.179 1.387 50 0 in-vitro ADAARM O=[P@@H]([O-])[C@@H](O)/C=C/c1ccccc1 5092553 171015751 /nfs/dbraw/zinc/01/57/51/171015751.db2.gz URSVXSYIZOAODU-XCODYQFDSA-N -1 0 198.158 1.485 50 0 ADAARM O=C([O-])c1scc2c1OCCO2 5177765 171015790 /nfs/dbraw/zinc/01/57/90/171015790.db2.gz DCCRIIFBJZOPAV-UHFFFAOYSA-N -1 0 186.188 1.218 50 0 in-vitro ADAARM O=C([O-])C(F)(Cl)Cl 5178391 171015810 /nfs/dbraw/zinc/01/58/10/171015810.db2.gz UDANIBGCYQAQDP-UHFFFAOYSA-N -1 0 146.932 1.172 50 0 in-vitro ADAARM C[S@@](=O)c1ccccc1[O-] 5211938 171016230 /nfs/dbraw/zinc/01/62/30/171016230.db2.gz VMTHIQRJDDCEQD-JTQLQIEISA-N -1 0 156.206 1.130 50 0 in-vitro ADAARM O=C([O-])CC(=O)Oc1ccc(F)cc1 5253544 171016264 /nfs/dbraw/zinc/01/62/64/171016264.db2.gz ZYTDOWDIHCHGBQ-UHFFFAOYSA-N -1 0 198.149 1.206 50 0 ADAARM O=c1/c(=N\[O-])c2cccc3cccc1c32 5514389 171017209 /nfs/dbraw/zinc/01/72/09/171017209.db2.gz CALLKFAYYAULSN-QBFSEMIESA-N -1 0 197.193 1.519 50 0 ADAARM O=C([O-])Cc1cc2ccccc2[nH]1 5518118 171017351 /nfs/dbraw/zinc/01/73/51/171017351.db2.gz QOPBEBWGSGFROG-UHFFFAOYSA-N -1 0 175.187 1.795 50 0 in-vivo,metabolite ADAARM O=C([O-])c1noc(-c2ccccc2)n1 5516866 171017658 /nfs/dbraw/zinc/01/76/58/171017658.db2.gz FBWZBUNNSOZSSJ-UHFFFAOYSA-N -1 0 190.158 1.435 50 0 ADAARM O=C([O-])c1nc(C(F)(F)F)cs1 5943695 171018734 /nfs/dbraw/zinc/01/87/34/171018734.db2.gz UJIAFLBUSAICKJ-UHFFFAOYSA-N -1 0 197.137 1.860 50 0 in-vitro ADAARM CC(=O)Nc1c(C)cccc1O 6071696 171019042 /nfs/dbraw/zinc/01/90/42/171019042.db2.gz NEOWELJZRVSZFJ-UHFFFAOYSA-N -1 0 165.192 1.659 50 0 in-vitro ADAARM CC(C)(C)SCCC(=O)[O-] 5950543 171019214 /nfs/dbraw/zinc/01/92/14/171019214.db2.gz MMLQWAQADPXFSD-UHFFFAOYSA-N -1 0 162.254 1.993 50 0 ADAARM Nc1c(C(=O)[O-])ccc(Cl)c1O 6091734 171019511 /nfs/dbraw/zinc/01/95/11/171019511.db2.gz VWEPFJPQZFIOAU-UHFFFAOYSA-N -1 0 187.582 1.326 50 0 in-vivo ADAARM CN(C)c1n[n-]c(=S)s1 6375230 171019703 /nfs/dbraw/zinc/01/97/03/171019703.db2.gz PKNMLXOFZGQTFC-UHFFFAOYSA-N -1 0 161.255 1.267 50 0 in-vitro ADAARM O=Cc1ccccc1[S-] 6322895 171019861 /nfs/dbraw/zinc/01/98/61/171019861.db2.gz KSDMMCFWQWBVBW-UHFFFAOYSA-N -1 0 138.191 1.788 50 0 ADAARM O=C([O-])c1nsc2ccccc12 6117752 171019926 /nfs/dbraw/zinc/01/99/26/171019926.db2.gz KTORKRBAIRTBCP-UHFFFAOYSA-N -1 0 179.200 1.995 50 0 in-vitro ADAARM O=C([O-])C(=O)c1ccc(Cl)cc1 6092678 171019946 /nfs/dbraw/zinc/01/99/46/171019946.db2.gz RSAXVDMWQCQTDT-UHFFFAOYSA-N -1 0 184.578 1.607 50 0 in-vitro ADAARM O=C([O-])C1(c2cccc(F)c2)CC1 6677805 171020317 /nfs/dbraw/zinc/02/03/17/171020317.db2.gz OKOPJQWSINWAMU-UHFFFAOYSA-N -1 0 180.178 1.942 50 0 in-vitro ADAARM O=C([O-])c1ccc2c(c1)CCCO2 6681893 171020363 /nfs/dbraw/zinc/02/03/63/171020363.db2.gz IFKANGOXGBPILW-UHFFFAOYSA-N -1 0 178.187 1.710 50 0 in-vitro ADAARM O=C([O-])c1n[nH]c2ccc(Cl)cc12 6658368 171020500 /nfs/dbraw/zinc/02/05/00/171020500.db2.gz WHAJIAULUPQHHZ-UHFFFAOYSA-N -1 0 196.593 1.915 50 0 in-vitro ADAARM O=C([O-])c1nc2ccccn2c1F 6657983 171020727 /nfs/dbraw/zinc/02/07/27/171020727.db2.gz RPGXDJQIUNYMAG-UHFFFAOYSA-N -1 0 180.138 1.172 50 0 in-vitro ADAARM O=C([O-])C1(c2ccc(F)cc2)CC1 6677804 171020775 /nfs/dbraw/zinc/02/07/75/171020775.db2.gz NGVPHOXWSFIYNV-UHFFFAOYSA-N -1 0 180.178 1.942 50 0 in-vitro ADAARM O=c1[n-]nnn1-c1ccc(Cl)cc1 6557433 171020822 /nfs/dbraw/zinc/02/08/22/171020822.db2.gz CNEPERIPZPLFBC-UHFFFAOYSA-N -1 0 196.597 1.021 50 0 ADAARM O=C([O-])c1nc2c(F)cccc2[nH]1 6661034 171020844 /nfs/dbraw/zinc/02/08/44/171020844.db2.gz BNJMPMFWYOYNOG-UHFFFAOYSA-N -1 0 180.138 1.400 50 0 ADAARM C[S@@](=O)Cc1cccc(C(=O)[O-])c1 7978645 171021107 /nfs/dbraw/zinc/02/11/07/171021107.db2.gz HNKXRQQFQWARSQ-ZDUSSCGKSA-N -1 0 198.243 1.263 50 0 in-vitro ADAARM O=C([O-])c1ccc2c(c1)CCN2 7784524 171021242 /nfs/dbraw/zinc/02/12/42/171021242.db2.gz DZTLKUKANGQSRN-UHFFFAOYSA-N -1 0 163.176 1.353 50 0 in-vitro ADAARM C[C@@H]1CC=C(C(=O)[O-])CC1 8579301 171021400 /nfs/dbraw/zinc/02/14/00/171021400.db2.gz GEFNPBHICGXNLA-ZCFIWIBFSA-N -1 0 140.182 1.817 50 0 in-vitro ADAARM O=c1[n-]snc1N1CCCCC1 6811683 171021491 /nfs/dbraw/zinc/02/14/91/171021491.db2.gz AAVJZQHWXNHZLD-UHFFFAOYSA-N -1 0 185.252 1.234 50 0 in-vitro ADAARM O=Cc1ccccc1OCCC(=O)[O-] 8732282 171021771 /nfs/dbraw/zinc/02/17/71/171021771.db2.gz AZDHETRMCZUOPG-UHFFFAOYSA-N -1 0 194.186 1.353 50 0 ADAARM O=C([O-])c1ccc2c(c1)C(=O)CCC2 9236903 171022131 /nfs/dbraw/zinc/02/21/31/171022131.db2.gz NZBNORDTBKGVQM-UHFFFAOYSA-N -1 0 190.198 1.904 50 0 ADAARM O=C([O-])CNc1cccc(F)c1 8730569 171022160 /nfs/dbraw/zinc/02/21/60/171022160.db2.gz MUADOXKIIFHTSR-UHFFFAOYSA-N -1 0 169.155 1.322 50 0 in-vitro ADAARM O=c1[n-]c(-c2ccccc2)ncc1F 8672856 171022174 /nfs/dbraw/zinc/02/21/74/171022174.db2.gz BGEFHHAZUZUAPY-UHFFFAOYSA-N -1 0 190.177 1.576 50 0 ADAARM O=C([O-])c1n[nH]c2c1CCCCCC2 8740857 171022233 /nfs/dbraw/zinc/02/22/33/171022233.db2.gz QWSJZJQYRJNMSC-UHFFFAOYSA-N -1 0 194.234 1.767 50 0 ADAARM O=C([O-])c1ccccc1N1CCCC1 8701836 171022256 /nfs/dbraw/zinc/02/22/56/171022256.db2.gz SSALRORMOVCZTK-UHFFFAOYSA-N -1 0 191.230 1.985 50 0 in-vitro ADAARM CCCc1n[n-]c(=S)o1 8731369 171022370 /nfs/dbraw/zinc/02/23/70/171022370.db2.gz JEBLNEZCHGZGNM-UHFFFAOYSA-N -1 0 144.199 1.311 50 0 in-vitro ADAARM O=C([O-])c1ccc2ncc(Cl)n2c1 8873670 171022384 /nfs/dbraw/zinc/02/23/84/171022384.db2.gz YTDBFHCNYDRNIL-UHFFFAOYSA-N -1 0 196.593 1.686 50 0 ADAARM O=C([O-])c1ccc2[nH]c(=O)sc2c1 8729883 171022438 /nfs/dbraw/zinc/02/24/38/171022438.db2.gz USZSGINUZRHINQ-UHFFFAOYSA-N -1 0 195.199 1.700 50 0 ADAARM CC(=O)Nc1c(C)cccc1C(=O)[O-] 9953695 171022691 /nfs/dbraw/zinc/02/26/91/171022691.db2.gz LUSVQRVZKWYZSU-UHFFFAOYSA-N -1 0 193.202 1.652 50 0 in-vitro ADAARM O=C([O-])CC(=O)Nc1ccccc1F 9304524 171022744 /nfs/dbraw/zinc/02/27/44/171022744.db2.gz XKNFEJCGPIJXKT-UHFFFAOYSA-N -1 0 197.165 1.239 50 0 ADAARM O=C([O-])c1[nH]c(=O)nc2ccccc12 9777164 171022859 /nfs/dbraw/zinc/02/28/59/171022859.db2.gz JMRRYHBZGAQICA-UHFFFAOYSA-N -1 0 190.158 1.034 50 0 ADAARM O=C([O-])c1ccc2c[nH]nc2c1 10338330 171022915 /nfs/dbraw/zinc/02/29/15/171022915.db2.gz DNCVTVVLMRHJCJ-UHFFFAOYSA-N -1 0 162.148 1.261 50 0 ADAARM Cc1ccccc1NC(=O)CC(=O)[O-] 10300756 171022995 /nfs/dbraw/zinc/02/29/95/171022995.db2.gz ZVSXBFLEXYCRRS-UHFFFAOYSA-N -1 0 193.202 1.408 50 0 ADAARM O=C([O-])c1nccc2ncccc12 11612410 171023966 /nfs/dbraw/zinc/02/39/66/171023966.db2.gz GZZARNGHJBDZPR-UHFFFAOYSA-N -1 0 174.159 1.328 50 0 in-vitro ADAARM O=C([O-])c1ccc2ocnc2c1 11567765 171024113 /nfs/dbraw/zinc/02/41/13/171024113.db2.gz WJBOXEGAWJHKIM-UHFFFAOYSA-N -1 0 163.132 1.526 50 0 in-vitro ADAARM O=C([O-])c1nccn1-c1ccccc1 11730747 171024117 /nfs/dbraw/zinc/02/41/17/171024117.db2.gz FZJRVWGEDDPYOM-UHFFFAOYSA-N -1 0 188.186 1.571 50 0 ADAARM CC(C)CC(=O)N1CCC[C@H]1C(=O)[O-] 11890665 171024437 /nfs/dbraw/zinc/02/44/37/171024437.db2.gz VBVLZADPBRUAGF-QMMMGPOBSA-N -1 0 199.250 1.108 50 0 ADAARM COc1ccccc1SCC(=O)[O-] 11952368 171024588 /nfs/dbraw/zinc/02/45/88/171024588.db2.gz UGPJOWVEIXPMSH-UHFFFAOYSA-N -1 0 198.243 1.872 50 0 in-vitro ADAARM O=C([O-])c1snnc1C1CC1 12351612 171024665 /nfs/dbraw/zinc/02/46/65/171024665.db2.gz GEHOAZWKIZPUKF-UHFFFAOYSA-N -1 0 170.193 1.114 50 0 in-vitro ADAARM O=C([O-])c1cccn2ccnc12 11919729 171024710 /nfs/dbraw/zinc/02/47/10/171024710.db2.gz WHOCKNWCRFHEMH-UHFFFAOYSA-N -1 0 162.148 1.033 50 0 in-vitro ADAARM O=C([O-])c1ccn(CC(F)(F)F)n1 12355444 171024723 /nfs/dbraw/zinc/02/47/23/171024723.db2.gz OJXAMYQOVDVCHO-UHFFFAOYSA-N -1 0 194.112 1.144 50 0 in-vitro ADAARM O=C([O-])c1ccn(C2CCCC2)n1 11920558 171024733 /nfs/dbraw/zinc/02/47/33/171024733.db2.gz WNGBMCKWXJZZNO-UHFFFAOYSA-N -1 0 180.207 1.696 50 0 in-vitro ADAARM O=C([O-])c1ncccc1C(F)(F)F 12336826 171024773 /nfs/dbraw/zinc/02/47/73/171024773.db2.gz DMWLBOPLZYJGPT-UHFFFAOYSA-N -1 0 191.108 1.799 50 0 in-vitro ADAARM O=C([O-])Cc1c[nH]c2c(F)cccc12 11920396 171024778 /nfs/dbraw/zinc/02/47/78/171024778.db2.gz MXEHCUNCVQVBQL-UHFFFAOYSA-N -1 0 193.177 1.934 50 0 ADAARM CCC/C=C\C(=O)[O-] 12243720 171024906 /nfs/dbraw/zinc/02/49/06/171024906.db2.gz NIONDZDPPYHYKY-PLNGDYQASA-N -1 0 114.144 1.427 50 0 biogenic ADAARM CCCS/C=C\C(=O)[O-] 12243845 171024964 /nfs/dbraw/zinc/02/49/64/171024964.db2.gz AAIZDZYMJILNEC-HYXAFXHYSA-N -1 0 146.211 1.728 50 0 ADAARM CC(C)CC(=O)N1CCC[C@@H]1C(=O)[O-] 11890660 171025019 /nfs/dbraw/zinc/02/50/19/171025019.db2.gz VBVLZADPBRUAGF-MRVPVSSYSA-N -1 0 199.250 1.108 50 0 ADAARM S=c1nc[nH]c2ccsc12 12504967 171025597 /nfs/dbraw/zinc/02/55/97/171025597.db2.gz OANSZKHFTKDZSA-UHFFFAOYSA-N -1 0 168.246 1.980 50 0 in-vitro ADAARM O=C([O-])CC1CCC(O)CC1 12493904 171025624 /nfs/dbraw/zinc/02/56/24/171025624.db2.gz ALTAAUJNHYWOGS-UHFFFAOYSA-N -1 0 158.197 1.012 50 0 endogenous,in-man ADAARM CN1CCc2cc(C(=O)[O-])ccc21 12370600 171025822 /nfs/dbraw/zinc/02/58/22/171025822.db2.gz GRSSYQXLYOLWFY-UHFFFAOYSA-N -1 0 177.203 1.377 50 0 in-vitro ADAARM [O-]n1nnc2c(Cl)cccc21 12375025 171025846 /nfs/dbraw/zinc/02/58/46/171025846.db2.gz XUQBZZQPEHDPFH-UHFFFAOYSA-N -1 0 169.571 1.322 50 0 ADAARM O=Cc1cccc(O)c1Cl 12956540 171026269 /nfs/dbraw/zinc/02/62/69/171026269.db2.gz SEEAPLJEIJXFFU-UHFFFAOYSA-N -1 0 156.568 1.858 50 0 in-vitro ADAARM O=C([O-])c1ccnc2[nH]ccc12 12955878 171026477 /nfs/dbraw/zinc/02/64/77/171026477.db2.gz HPPPHDPVSYYWCH-UHFFFAOYSA-N -1 0 162.148 1.261 50 0 in-vitro ADAARM O=c1cc(C(F)(F)F)nc[nH]1 12958923 171026554 /nfs/dbraw/zinc/02/65/54/171026554.db2.gz LVOYSBZJJWPUBD-UHFFFAOYSA-N -1 0 164.086 1.201 50 0 in-vitro ADAARM CC(=O)Nc1cc(O)cc(C(=O)[O-])c1 13352644 171026582 /nfs/dbraw/zinc/02/65/82/171026582.db2.gz HODIZPWEHTVDMN-UHFFFAOYSA-N -1 0 195.174 1.049 50 0 ADAARM O=Cc1ccc(CCC(=O)[O-])cc1 12956552 171026607 /nfs/dbraw/zinc/02/66/07/171026607.db2.gz NRCCSDVEUWXOMG-UHFFFAOYSA-N -1 0 178.187 1.516 50 0 in-vitro ADAARM O=Cc1cccc(CCC(=O)[O-])c1 12956558 171026617 /nfs/dbraw/zinc/02/66/17/171026617.db2.gz ARLNATTVWKMCFT-UHFFFAOYSA-N -1 0 178.187 1.516 50 0 in-vitro ADAARM O=C([O-])c1nccc(C(F)(F)F)n1 12506125 171026746 /nfs/dbraw/zinc/02/67/46/171026746.db2.gz RYIFBKCEVLTAOZ-UHFFFAOYSA-N -1 0 192.096 1.194 50 0 in-vitro ADAARM NC(=O)c1ccc([O-])c(Cl)c1 13386181 171027064 /nfs/dbraw/zinc/02/70/64/171027064.db2.gz ZGWONVASQBZHTN-UHFFFAOYSA-N -1 0 171.583 1.145 50 0 in-vitro ADAARM CCCCCCC(=O)NCC(=O)[O-] 13515489 171027161 /nfs/dbraw/zinc/02/71/61/171027161.db2.gz RNFCYFVPNIXAHP-UHFFFAOYSA-N -1 0 187.239 1.158 50 0 endogenous,in-man ADAARM O=C([O-])C(=O)Cc1ccccc1F 13547075 171027342 /nfs/dbraw/zinc/02/73/42/171027342.db2.gz PKNVWVOGBVSFAQ-UHFFFAOYSA-N -1 0 182.150 1.022 50 0 ADAARM CC1(C)C[C@H]1CCC(=O)[O-] 13541919 171027359 /nfs/dbraw/zinc/02/73/59/171027359.db2.gz JPXNJPGDQKWXFP-ZCFIWIBFSA-N -1 0 142.198 1.897 50 0 ADAARM O=C([O-])C(=O)Cc1cccc(Cl)c1 13541951 171027399 /nfs/dbraw/zinc/02/73/99/171027399.db2.gz RQLSQGBGWWZKEL-UHFFFAOYSA-N -1 0 198.605 1.536 50 0 in-vitro ADAARM O=C([O-])C(=O)Cc1cccc(F)c1 13540105 171027555 /nfs/dbraw/zinc/02/75/55/171027555.db2.gz GTMNJUMHHOHBIJ-UHFFFAOYSA-N -1 0 182.150 1.022 50 0 ADAARM CC1(C)C[C@@H]1CCC(=O)[O-] 13541918 171027602 /nfs/dbraw/zinc/02/76/02/171027602.db2.gz JPXNJPGDQKWXFP-LURJTMIESA-N -1 0 142.198 1.897 50 0 ADAARM O=C([O-])c1nc2cc(Cl)ccc2[nH]1 13821233 171028450 /nfs/dbraw/zinc/02/84/50/171028450.db2.gz NZIHMSYSZRFUQJ-UHFFFAOYSA-N -1 0 196.593 1.915 50 0 in-vitro ADAARM O=C([O-])c1cccc2c[nH]nc12 14985017 171028752 /nfs/dbraw/zinc/02/87/52/171028752.db2.gz WBCWIQCXHSXMDH-UHFFFAOYSA-N -1 0 162.148 1.261 50 0 in-vitro ADAARM O=Cc1cccc2[nH]nc(C(=O)[O-])c12 14984569 171028754 /nfs/dbraw/zinc/02/87/54/171028754.db2.gz CAXPLHNPOMKHLU-UHFFFAOYSA-N -1 0 190.158 1.074 50 0 in-vitro ADAARM O=C([O-])c1nc2ccccn2c1Cl 15020349 171028849 /nfs/dbraw/zinc/02/88/49/171028849.db2.gz JBQOFBOMIUELMB-UHFFFAOYSA-N -1 0 196.593 1.686 50 0 in-vitro ADAARM Nc1ccc2[nH]c(C(=O)[O-])cc2c1 14986045 171028885 /nfs/dbraw/zinc/02/88/85/171028885.db2.gz NKFIBMOQAPEKNZ-UHFFFAOYSA-N -1 0 176.175 1.448 50 0 in-vitro ADAARM O=C([O-])c1ccc2cc[nH]c2n1 14984893 171028995 /nfs/dbraw/zinc/02/89/95/171028995.db2.gz LDJMQIKMKHNGDB-UHFFFAOYSA-N -1 0 162.148 1.261 50 0 in-vitro ADAARM CC(C)c1ccnc(C(=O)[O-])c1 14983096 171029141 /nfs/dbraw/zinc/02/91/41/171029141.db2.gz GTEKHQRDHJAAAR-UHFFFAOYSA-N -1 0 165.192 1.903 50 0 in-vitro ADAARM O=C([O-])c1ccccc1-c1ncc[nH]1 14987585 171029174 /nfs/dbraw/zinc/02/91/74/171029174.db2.gz FUEMPHNPKCZCQE-UHFFFAOYSA-N -1 0 188.186 1.775 50 0 in-vitro ADAARM O=C([O-])Cc1ccc(O)cc1F 14989428 171029202 /nfs/dbraw/zinc/02/92/02/171029202.db2.gz YBHJEGWOCHZSGY-UHFFFAOYSA-N -1 0 170.139 1.158 50 0 in-vitro ADAARM O=C([O-])c1cccc(C(F)(F)F)n1 14983670 171029238 /nfs/dbraw/zinc/02/92/38/171029238.db2.gz OKBHXGBLXDNJJD-UHFFFAOYSA-N -1 0 191.108 1.799 50 0 in-vitro ADAARM C=C=CCCC(=O)[O-] 15809783 171029416 /nfs/dbraw/zinc/02/94/16/171029416.db2.gz FEXCPDFDTUXECI-UHFFFAOYSA-N -1 0 112.128 1.192 50 0 ADAARM O=C([O-])C(=O)Nc1cccc(Cl)c1 15416963 171029869 /nfs/dbraw/zinc/02/98/69/171029869.db2.gz OLUWLZIUJCVVRD-UHFFFAOYSA-N -1 0 199.593 1.363 50 0 in-vitro ADAARM O=C([O-])c1cccc(-c2c[nH]cn2)c1 16124557 171030193 /nfs/dbraw/zinc/03/01/93/171030193.db2.gz BHMXPHTWXBSXAP-UHFFFAOYSA-N -1 0 188.186 1.775 50 0 ADAARM O=C([O-])C1(F)CCCCC1 16158736 171030258 /nfs/dbraw/zinc/03/02/58/171030258.db2.gz KPHYQWGKSTZREA-UHFFFAOYSA-N -1 0 146.161 1.743 50 0 in-vitro ADAARM O=C([O-])c1ccn2ccnc2c1 16124295 171030393 /nfs/dbraw/zinc/03/03/93/171030393.db2.gz TUKDVVKJZVLVTD-UHFFFAOYSA-N -1 0 162.148 1.033 50 0 in-vitro ADAARM O=C([O-])c1ccc2cnccc2c1 16698058 171030483 /nfs/dbraw/zinc/03/04/83/171030483.db2.gz ADAHADRJWVCICR-UHFFFAOYSA-N -1 0 173.171 1.933 50 0 in-vitro ADAARM O=C([O-])C[C@@H]1Cc2ccccc2C1=O 16890235 171031170 /nfs/dbraw/zinc/03/11/70/171031170.db2.gz BBKDCMMVYKIYCR-QMMMGPOBSA-N -1 0 190.198 1.516 50 0 ADAARM O=c1nc(Cl)cc(Cl)[n-]1 16990054 171031176 /nfs/dbraw/zinc/03/11/76/171031176.db2.gz YFUDLRFOGLVNNA-UHFFFAOYSA-N -1 0 164.979 1.489 50 0 in-vitro ADAARM O=C([O-])C[C@@H]1OCCc2ccccc21 16849611 171031211 /nfs/dbraw/zinc/03/12/11/171031211.db2.gz CTZWEXAQFFYMQD-JTQLQIEISA-N -1 0 192.214 1.775 50 0 in-vitro ADAARM O=C([O-])C[C@H]1OCCc2ccccc21 16849613 171031284 /nfs/dbraw/zinc/03/12/84/171031284.db2.gz CTZWEXAQFFYMQD-SNVBAGLBSA-N -1 0 192.214 1.775 50 0 in-vitro ADAARM O=C([O-])C[C@H]1Cc2ccccc2C1=O 16890237 171031306 /nfs/dbraw/zinc/03/13/06/171031306.db2.gz BBKDCMMVYKIYCR-MRVPVSSYSA-N -1 0 190.198 1.516 50 0 ADAARM O=C1CC[C@@H](C(=O)[O-])c2ccccc21 17352446 171031948 /nfs/dbraw/zinc/03/19/48/171031948.db2.gz KTWAOLHYZNAOLN-SECBINFHSA-N -1 0 190.198 1.831 50 0 in-vitro ADAARM CC(=O)CCC(C)(C)C(=O)[O-] 17550318 171032007 /nfs/dbraw/zinc/03/20/07/171032007.db2.gz NKNASVVBQHHRTB-UHFFFAOYSA-N -1 0 158.197 1.466 50 0 in-vitro ADAARM O=C([O-])c1cccc(-c2ncc[nH]2)c1 19088025 171033538 /nfs/dbraw/zinc/03/35/38/171033538.db2.gz MNADQOFGANNAQY-UHFFFAOYSA-N -1 0 188.186 1.775 50 0 in-vitro ADAARM O=C([O-])c1ncoc1C1CC1 19090367 171033628 /nfs/dbraw/zinc/03/36/28/171033628.db2.gz QZUPPAXAHFHZCC-UHFFFAOYSA-N -1 0 153.137 1.250 50 0 in-vitro ADAARM O=C([O-])c1ccccc1-c1nc[nH]n1 19088022 171033700 /nfs/dbraw/zinc/03/37/00/171033700.db2.gz FLMBEEBBZPJTCX-UHFFFAOYSA-N -1 0 189.174 1.170 50 0 in-vitro ADAARM O=C([O-])C(=O)Nc1ccccc1Cl 19093125 171033708 /nfs/dbraw/zinc/03/37/08/171033708.db2.gz DAGYXODVKQOVPJ-UHFFFAOYSA-N -1 0 199.593 1.363 50 0 in-vitro ADAARM O=C([O-])C[C@@H]1C[C@@H]2C=C[C@H]1C2 19088562 171033768 /nfs/dbraw/zinc/03/37/68/171033768.db2.gz HRVGJQMCNYJEHM-CSMHCCOUSA-N -1 0 152.193 1.673 50 0 ADAARM CC(=O)Nc1ccc(C(=O)[O-])cc1C 19094427 171033783 /nfs/dbraw/zinc/03/37/83/171033783.db2.gz WCQSEJSRAJSUSS-UHFFFAOYSA-N -1 0 193.202 1.652 50 0 in-vitro ADAARM O=C([O-])CC1=CSC2=NCCCN12 19088048 171033793 /nfs/dbraw/zinc/03/37/93/171033793.db2.gz KSSNVBBTRGJKHI-UHFFFAOYSA-N -1 0 198.247 1.111 50 0 ADAARM O=C([O-])CNc1ncccc1Cl 19487734 171034144 /nfs/dbraw/zinc/03/41/44/171034144.db2.gz MJJFCJKKPAESNI-UHFFFAOYSA-N -1 0 186.598 1.232 50 0 ADAARM Nc1ccc(F)c(C(=O)[O-])c1F 19616291 171035104 /nfs/dbraw/zinc/03/51/04/171035104.db2.gz ORSUTLAFOCNIDY-UHFFFAOYSA-N -1 0 173.118 1.245 50 0 in-vitro ADAARM O=C([O-])c1ccnc(NC2CC2)c1 19844606 171035770 /nfs/dbraw/zinc/03/57/70/171035770.db2.gz HGJAFYOGDLHMQA-UHFFFAOYSA-N -1 0 178.191 1.354 50 0 ADAARM O=C([O-])c1nc(F)ccc1F 19737461 171035810 /nfs/dbraw/zinc/03/58/10/171035810.db2.gz FSXFZWBQCAGFHG-UHFFFAOYSA-N -1 0 159.091 1.058 50 0 in-vitro ADAARM CCNc1ccc(C(=O)[O-])cn1 19844636 171035833 /nfs/dbraw/zinc/03/58/33/171035833.db2.gz SDLJJCXFXNLGDB-UHFFFAOYSA-N -1 0 166.180 1.212 50 0 in-vitro ADAARM O=C([O-])c1nnc(-c2ccccc2)o1 19737446 171035988 /nfs/dbraw/zinc/03/59/88/171035988.db2.gz HCTMDIVCEAEJOQ-UHFFFAOYSA-N -1 0 190.158 1.435 50 0 in-vitro ADAARM COc1ccccc1[S-] 19735100 171036240 /nfs/dbraw/zinc/03/62/40/171036240.db2.gz DSCJETUEDFKYGN-UHFFFAOYSA-N -1 0 140.207 1.984 50 0 endogenous,in-man ADAARM O=C([O-])c1cccnc1NC1CC1 19769990 171036247 /nfs/dbraw/zinc/03/62/47/171036247.db2.gz QVDNJGOBMXAPSJ-UHFFFAOYSA-N -1 0 178.191 1.354 50 0 in-vitro ADAARM O=C([O-])c1ccc2oc(=O)ccc2c1 19737046 171036251 /nfs/dbraw/zinc/03/62/51/171036251.db2.gz GEFDYGOYVXEKBE-UHFFFAOYSA-N -1 0 190.154 1.491 50 0 in-vitro ADAARM O=C([O-])c1ccnc(OCC2CC2)c1 19870761 171036498 /nfs/dbraw/zinc/03/64/98/171036498.db2.gz DLQUGQZQNZVPNW-UHFFFAOYSA-N -1 0 193.202 1.569 50 0 ADAARM Nc1ccc(Cl)c(C(=O)[O-])n1 19966007 171037317 /nfs/dbraw/zinc/03/73/17/171037317.db2.gz GROKVAZDYGTKHH-UHFFFAOYSA-N -1 0 172.571 1.015 50 0 ADAARM O=C([O-])CNc1ccc(F)cc1F 20232047 171037587 /nfs/dbraw/zinc/03/75/87/171037587.db2.gz STWYUDQLBORQDI-UHFFFAOYSA-N -1 0 187.145 1.461 50 0 in-vitro ADAARM O=C([O-])c1ncc2ccccn12 20263324 171037718 /nfs/dbraw/zinc/03/77/18/171037718.db2.gz VUZVYBOCPJZORI-UHFFFAOYSA-N -1 0 162.148 1.033 50 0 ADAARM CC(=O)Nc1cccc(CC(=O)[O-])c1 20226894 171037961 /nfs/dbraw/zinc/03/79/61/171037961.db2.gz BSQZJGRCRKIXES-UHFFFAOYSA-N -1 0 193.202 1.272 50 0 ADAARM O=C([O-])C=C(C1CC1)C1CC1 20259929 171038025 /nfs/dbraw/zinc/03/80/25/171038025.db2.gz QVWBGJABCTUBOO-UHFFFAOYSA-N -1 0 152.193 1.817 50 0 in-vitro ADAARM O=C([O-])CC(C1CC1)C1CC1 20259946 171038028 /nfs/dbraw/zinc/03/80/28/171038028.db2.gz ZTAJBRHCEIFMNU-UHFFFAOYSA-N -1 0 154.209 1.897 50 0 in-vitro ADAARM [S-]c1ccc2c(c1)OCCO2 20255272 171038046 /nfs/dbraw/zinc/03/80/46/171038046.db2.gz AJTXRGFHGWXIOZ-UHFFFAOYSA-N -1 0 168.217 1.747 50 0 ADAARM O=C([O-])c1cccc(-c2ncon2)c1 20159640 171038094 /nfs/dbraw/zinc/03/80/94/171038094.db2.gz NZZZFWKBYIYYQN-UHFFFAOYSA-N -1 0 190.158 1.435 50 0 in-vitro ADAARM O=C([O-])c1ncoc1-c1ccncc1 20357804 171038283 /nfs/dbraw/zinc/03/82/83/171038283.db2.gz RSIXBZMVZGQXAH-UHFFFAOYSA-N -1 0 190.158 1.435 50 0 ADAARM O=C([O-])c1ncoc1-c1cccnc1 20357806 171038531 /nfs/dbraw/zinc/03/85/31/171038531.db2.gz PKMQJMXWFIAFBO-UHFFFAOYSA-N -1 0 190.158 1.435 50 0 ADAARM O=C([O-])c1noc(-c2ccoc2)n1 20357827 171038607 /nfs/dbraw/zinc/03/86/07/171038607.db2.gz HFXDLPQTYUQYJB-UHFFFAOYSA-N -1 0 180.119 1.028 50 0 ADAARM O=C([O-])Cc1cc(-c2ccco2)on1 20270430 171038651 /nfs/dbraw/zinc/03/86/51/171038651.db2.gz SHXLZAKTRKUOAP-UHFFFAOYSA-N -1 0 193.158 1.562 50 0 ADAARM O=C([O-])c1ccnc(C(F)(F)F)c1 20357759 171038769 /nfs/dbraw/zinc/03/87/69/171038769.db2.gz BZFGKBQHQJVAHS-UHFFFAOYSA-N -1 0 191.108 1.799 50 0 in-vitro ADAARM COc1ccccc1[C@@H]1C[C@@H]1C(=O)[O-] 20391994 171038903 /nfs/dbraw/zinc/03/89/03/171038903.db2.gz QWTOSVJYKMLFEP-IUCAKERBSA-N -1 0 192.214 1.883 50 0 ADAARM O=C([O-])c1nc[nH]c1-c1ccccc1 20417226 171039148 /nfs/dbraw/zinc/03/91/48/171039148.db2.gz CGGYEKVCCJJXQZ-UHFFFAOYSA-N -1 0 188.186 1.775 50 0 in-vitro ADAARM COc1ccccc1C1(C(=O)[O-])CC1 20429454 171039205 /nfs/dbraw/zinc/03/92/05/171039205.db2.gz CZPYUTXQDVNAFL-UHFFFAOYSA-N -1 0 192.214 1.811 50 0 ADAARM O=C([O-])C1(c2ccccn2)CC1 20440670 171039210 /nfs/dbraw/zinc/03/92/10/171039210.db2.gz DHOWKIWZOCQDDV-UHFFFAOYSA-N -1 0 163.176 1.198 50 0 in-vitro ADAARM Nc1c(C(=O)[O-])ccc(Cl)c1F 20475958 171039253 /nfs/dbraw/zinc/03/92/53/171039253.db2.gz AHROQQNUCNZNTI-UHFFFAOYSA-N -1 0 189.573 1.760 50 0 ADAARM Nc1c(C(=O)[O-])ccc2cccnc12 20475959 171039383 /nfs/dbraw/zinc/03/93/83/171039383.db2.gz RYRUDAGVZPYCLN-UHFFFAOYSA-N -1 0 188.186 1.515 50 0 in-vitro ADAARM O=Cc1cccc(OCCC(=O)[O-])c1 20457139 171039401 /nfs/dbraw/zinc/03/94/01/171039401.db2.gz VPDYHAJZJLWFRD-UHFFFAOYSA-N -1 0 194.186 1.353 50 0 in-vitro ADAARM O=C([O-])c1ccc2ccncc2c1 20418309 171039450 /nfs/dbraw/zinc/03/94/50/171039450.db2.gz QUFUUBBLCOBJPH-UHFFFAOYSA-N -1 0 173.171 1.933 50 0 in-vitro ADAARM [S-]c1ccc2c(c1)CCO2 20431100 171039453 /nfs/dbraw/zinc/03/94/53/171039453.db2.gz VXUIGXVJRLQEBS-UHFFFAOYSA-N -1 0 152.218 1.910 50 0 in-vitro ADAARM O=C([O-])c1nc(C2CC2)cs1 20444903 171039471 /nfs/dbraw/zinc/03/94/71/171039471.db2.gz WAAIEZKJACRUDB-UHFFFAOYSA-N -1 0 169.205 1.719 50 0 in-vitro ADAARM O=C([O-])c1nc2c(s1)CCC2 20442143 171039526 /nfs/dbraw/zinc/03/95/26/171039526.db2.gz MDBJAVUQMPHOKH-UHFFFAOYSA-N -1 0 169.205 1.330 50 0 in-vitro ADAARM O=C([O-])c1ncnc2c1CCCC2 20418194 171039534 /nfs/dbraw/zinc/03/95/34/171039534.db2.gz PDRWMGAYENUEFR-UHFFFAOYSA-N -1 0 178.191 1.054 50 0 ADAARM O=C([O-])c1ncc(-c2ccncc2)o1 20444559 171039575 /nfs/dbraw/zinc/03/95/75/171039575.db2.gz AIZAUOQHJVVJJL-UHFFFAOYSA-N -1 0 190.158 1.435 50 0 in-vitro ADAARM O=C([O-])c1noc2cc(F)ccc12 20446608 171039702 /nfs/dbraw/zinc/03/97/02/171039702.db2.gz HROCHLQLWNRYQX-UHFFFAOYSA-N -1 0 181.122 1.665 50 0 in-vitro ADAARM O=C([O-])c1ncoc1C1CCC1 20444628 171039737 /nfs/dbraw/zinc/03/97/37/171039737.db2.gz FYTQKJZBCSLPER-UHFFFAOYSA-N -1 0 167.164 1.640 50 0 in-vitro ADAARM O=C([O-])Cc1c[nH]c2ncccc12 21304036 171040452 /nfs/dbraw/zinc/04/04/52/171040452.db2.gz NQHGQOVKJGGLKE-UHFFFAOYSA-N -1 0 176.175 1.190 50 0 in-vitro ADAARM CNc1ccc(C(=O)[O-])cc1N 21993990 171041067 /nfs/dbraw/zinc/04/10/67/171041067.db2.gz QZZIBMYRWBVKLM-UHFFFAOYSA-N -1 0 166.180 1.009 50 0 in-vitro ADAARM Nc1ccc(F)c(F)c1C(=O)[O-] 21985406 171041111 /nfs/dbraw/zinc/04/11/11/171041111.db2.gz CKPWBLHHQXCINB-UHFFFAOYSA-N -1 0 173.118 1.245 50 0 in-vitro ADAARM O=C([O-])C(=O)c1ccccc1Cl 21984486 171041184 /nfs/dbraw/zinc/04/11/84/171041184.db2.gz OLRUAXAXQYMKFH-UHFFFAOYSA-N -1 0 184.578 1.607 50 0 in-vitro ADAARM O=C([O-])c1ccnc(F)c1Cl 21991270 171041247 /nfs/dbraw/zinc/04/12/47/171041247.db2.gz PYLURACOOBPBPM-UHFFFAOYSA-N -1 0 175.546 1.572 50 0 in-vitro ADAARM Nc1ccc(F)c(F)c1CC(=O)[O-] 21985411 171041321 /nfs/dbraw/zinc/04/13/21/171041321.db2.gz NOFDHMCJUZZSIV-UHFFFAOYSA-N -1 0 187.145 1.174 50 0 in-vitro ADAARM O=C([O-])c1ccnc(F)c1F 21991281 171041403 /nfs/dbraw/zinc/04/14/03/171041403.db2.gz FFGHMEKFPCGYEG-UHFFFAOYSA-N -1 0 159.091 1.058 50 0 in-vitro ADAARM [O-]c1ccc(Br)nc1F 21982774 171041408 /nfs/dbraw/zinc/04/14/08/171041408.db2.gz UWFUYQNHOZTXSF-UHFFFAOYSA-N -1 0 191.987 1.689 50 0 in-vitro ADAARM O=C([O-])c1ccc2c(c1)NCCC2 22115090 171041675 /nfs/dbraw/zinc/04/16/75/171041675.db2.gz JWFQTXPQWRCFMR-UHFFFAOYSA-N -1 0 177.203 1.743 50 0 in-vitro ADAARM O=C([O-])c1ccc2c(c1)CC2 22013188 171042051 /nfs/dbraw/zinc/04/20/51/171042051.db2.gz LOOOVFMUCRDVNN-UHFFFAOYSA-N -1 0 148.161 1.483 50 0 in-vitro ADAARM O=C([O-])C1(C2CC2)CCC1 23834334 171042520 /nfs/dbraw/zinc/04/25/20/171042520.db2.gz PPIDMKLXHPJNEF-UHFFFAOYSA-N -1 0 140.182 1.651 50 0 ADAARM O=[P@@H]([O-])CCc1ccncc1 23375234 171043277 /nfs/dbraw/zinc/04/32/77/171043277.db2.gz LWIDNQBTXVKWAE-UHFFFAOYSA-N -1 0 171.136 1.091 50 0 ADAARM O=C1N=CN=C([O-])C1c1ccccc1 25491449 171043915 /nfs/dbraw/zinc/04/39/15/171043915.db2.gz IRGAQJPJIPBZCT-UHFFFAOYSA-N -1 0 188.186 1.555 50 0 in-vitro ADAARM O=C1CC[C@@H](C(=O)[O-])n2cccc21 26506375 171044762 /nfs/dbraw/zinc/04/47/62/171044762.db2.gz CCLDOPDLVDQINO-ZETCQYMHSA-N -1 0 179.175 1.090 50 0 in-vitro ADAARM O=C([O-])c1ccnc(-n2cccc2)c1 26438389 171045013 /nfs/dbraw/zinc/04/50/13/171045013.db2.gz ZMSXYMJKQAQXOQ-UHFFFAOYSA-N -1 0 188.186 1.571 50 0 in-vitro ADAARM COC(=O)c1c(C(=O)[O-])coc1C 26461070 171045108 /nfs/dbraw/zinc/04/51/08/171045108.db2.gz XIQGGDFEUYMAQI-UHFFFAOYSA-N -1 0 184.147 1.073 50 0 ADAARM O=C([O-])c1ccc2ccc(=O)[nH]c2c1 26507216 171045202 /nfs/dbraw/zinc/04/52/02/171045202.db2.gz OTGOAXJDPXDELR-UHFFFAOYSA-N -1 0 189.170 1.226 50 0 in-vitro ADAARM CN(C)C(=O)CC1(C(=O)[O-])CCCC1 26476289 171045225 /nfs/dbraw/zinc/04/52/25/171045225.db2.gz JAMCVPJOQRZCBT-UHFFFAOYSA-N -1 0 199.250 1.110 50 0 ADAARM O=C([O-])c1cccc2ccc(=O)[nH]c12 26507236 171045308 /nfs/dbraw/zinc/04/53/08/171045308.db2.gz IUYCBTVFCWIZRW-UHFFFAOYSA-N -1 0 189.170 1.226 50 0 in-vitro ADAARM Cc1ccnc(CCC(=O)[O-])c1 26460056 171045342 /nfs/dbraw/zinc/04/53/42/171045342.db2.gz DXDRDHSTHCAHPG-UHFFFAOYSA-N -1 0 165.192 1.407 50 0 ADAARM O=C([O-])c1cccc2nccn12 26894670 171045554 /nfs/dbraw/zinc/04/55/54/171045554.db2.gz IAXRYEXXAPLEGT-UHFFFAOYSA-N -1 0 162.148 1.033 50 0 in-vitro ADAARM O=C([O-])c1n[nH]c2c(F)cccc12 26894315 171045642 /nfs/dbraw/zinc/04/56/42/171045642.db2.gz DFOSXJTYCNLCKG-UHFFFAOYSA-N -1 0 180.138 1.400 50 0 in-vitro ADAARM O=C([O-])c1ccc2ncoc2c1 26894720 171045901 /nfs/dbraw/zinc/04/59/01/171045901.db2.gz FRNTUFQKHQMLSE-UHFFFAOYSA-N -1 0 163.132 1.526 50 0 ADAARM O=C([O-])c1ccc2c(c1)NCC2 26894110 171046196 /nfs/dbraw/zinc/04/61/96/171046196.db2.gz ASVKTLFPLKXCBR-UHFFFAOYSA-N -1 0 163.176 1.353 50 0 in-vitro ADAARM O=C([O-])c1snc2ccccc12 39190106 171046302 /nfs/dbraw/zinc/04/63/02/171046302.db2.gz JYSZCXJYVNFLQZ-UHFFFAOYSA-N -1 0 179.200 1.995 50 0 in-vitro ADAARM O=C1[N-]C(=O)[C@@H](c2ccccc2)S1 27870310 171046371 /nfs/dbraw/zinc/04/63/71/171046371.db2.gz CJOPVUUYQFODBM-SSDOTTSWSA-N -1 0 193.227 1.711 50 0 ADAARM O=C1[N-]C(=O)[C@H](c2ccccc2)S1 27870316 171046435 /nfs/dbraw/zinc/04/64/35/171046435.db2.gz CJOPVUUYQFODBM-ZETCQYMHSA-N -1 0 193.227 1.711 50 0 ADAARM O=C1[N-]C(=O)[C@H](c2cccc(F)c2)O1 27864940 171046672 /nfs/dbraw/zinc/04/66/72/171046672.db2.gz YUNUZICDVVRCRV-ZETCQYMHSA-N -1 0 195.149 1.133 50 0 ADAARM O=C1[N-]C(=O)[C@@H](c2cccc(F)c2)O1 27864948 171046836 /nfs/dbraw/zinc/04/68/36/171046836.db2.gz YUNUZICDVVRCRV-SSDOTTSWSA-N -1 0 195.149 1.133 50 0 ADAARM O=C1[N-]C(=O)[C@H](c2ccccc2F)O1 27865600 171046913 /nfs/dbraw/zinc/04/69/13/171046913.db2.gz SOUYSLIRYPWRBZ-ZETCQYMHSA-N -1 0 195.149 1.133 50 0 ADAARM O=C1[N-]C(=O)[C@@H](c2ccccc2F)O1 27865608 171046948 /nfs/dbraw/zinc/04/69/48/171046948.db2.gz SOUYSLIRYPWRBZ-SSDOTTSWSA-N -1 0 195.149 1.133 50 0 ADAARM C[S@@](=O)c1cccc(CC(=O)[O-])c1 29786602 171048656 /nfs/dbraw/zinc/04/86/56/171048656.db2.gz DXFCQIDRHQFCHE-ZDUSSCGKSA-N -1 0 198.243 1.051 50 0 ADAARM O=C([O-])C(=O)C1CCCCC1 31302867 171048965 /nfs/dbraw/zinc/04/89/65/171048965.db2.gz IMCSZGFLUYCDOG-UHFFFAOYSA-N -1 0 156.181 1.220 50 0 in-vitro ADAARM O=C([O-])c1ncc2ccccc2n1 32099936 171049226 /nfs/dbraw/zinc/04/92/26/171049226.db2.gz OKXPYKHKJCATPX-UHFFFAOYSA-N -1 0 174.159 1.328 50 0 in-vitro ADAARM COc1ccccc1[C@@H]1C[C@H]1C(=O)[O-] 31829256 171049392 /nfs/dbraw/zinc/04/93/92/171049392.db2.gz QWTOSVJYKMLFEP-DTWKUNHWSA-N -1 0 192.214 1.883 50 0 ADAARM O=C([O-])c1cccc(-c2nnco2)c1 32008196 171049563 /nfs/dbraw/zinc/04/95/63/171049563.db2.gz MJPAHMZEXVECGY-UHFFFAOYSA-N -1 0 190.158 1.435 50 0 in-vitro ADAARM O=C([O-])c1nnc(-c2ccco2)o1 32007382 171049795 /nfs/dbraw/zinc/04/97/95/171049795.db2.gz IUOKQDISGKYHGK-UHFFFAOYSA-N -1 0 180.119 1.028 50 0 ADAARM O=C([O-])C(=O)c1ccc(F)cc1 32148291 171050036 /nfs/dbraw/zinc/05/00/36/171050036.db2.gz YRGDGXWJSRZRAS-UHFFFAOYSA-N -1 0 168.123 1.093 50 0 in-vitro ADAARM O=C([O-])c1scnc1Cl 32937299 171050559 /nfs/dbraw/zinc/05/05/59/171050559.db2.gz PIORVFYHSPLLLG-UHFFFAOYSA-N -1 0 163.585 1.495 50 0 in-vitro ADAARM NC(=S)c1cccc(C(=O)[O-])c1 32627738 171050903 /nfs/dbraw/zinc/05/09/03/171050903.db2.gz YNHKKSMYDIEQKY-UHFFFAOYSA-N -1 0 181.216 1.019 50 0 in-vitro ADAARM O=C([O-])c1cccc2ocnc12 33420265 171051516 /nfs/dbraw/zinc/05/15/16/171051516.db2.gz KRCCCWVXRVDONW-UHFFFAOYSA-N -1 0 163.132 1.526 50 0 in-vitro ADAARM O=Cc1ccccc1CC(=O)[O-] 33821448 171051566 /nfs/dbraw/zinc/05/15/66/171051566.db2.gz QNLSLYKWBHYEHK-UHFFFAOYSA-N -1 0 164.160 1.126 50 0 in-vitro ADAARM O=C([O-])c1cccc2ncoc12 33420233 171051747 /nfs/dbraw/zinc/05/17/47/171051747.db2.gz JHTQTAYWCUAENJ-UHFFFAOYSA-N -1 0 163.132 1.526 50 0 ADAARM O=C([O-])C1(c2cccnc2)CCCC1 34061145 171052119 /nfs/dbraw/zinc/05/21/19/171052119.db2.gz NFFPUQUHEGRCPB-UHFFFAOYSA-N -1 0 191.230 1.978 50 0 in-vitro ADAARM O=C([O-])CC1CCC(=O)CC1 34027345 171052282 /nfs/dbraw/zinc/05/22/82/171052282.db2.gz JZAWBDIRCFFJBI-UHFFFAOYSA-N -1 0 156.181 1.220 50 0 in-vitro ADAARM O=C([O-])CC1CC=CC1 34172528 171052716 /nfs/dbraw/zinc/05/27/16/171052716.db2.gz HNUKIQPNVRSFQS-UHFFFAOYSA-N -1 0 126.155 1.427 50 0 ADAARM O=c1cc(-c2ccccc2)c(=O)[n-][nH]1 34111547 171052741 /nfs/dbraw/zinc/05/27/41/171052741.db2.gz IGWZSEPVMPMNPA-UHFFFAOYSA-N -1 0 188.186 1.143 50 0 ADAARM O=C([O-])c1ncc2ccccc2c1O 34077869 171052828 /nfs/dbraw/zinc/05/28/28/171052828.db2.gz SDANCITUOADILO-UHFFFAOYSA-N -1 0 189.170 1.639 50 0 in-vitro ADAARM O=C([O-])C(=O)c1ccc(Cl)s1 34160154 171052993 /nfs/dbraw/zinc/05/29/93/171052993.db2.gz SKPUCNJHUNBQDT-UHFFFAOYSA-N -1 0 190.607 1.669 50 0 in-vitro ADAARM S=c1[n-]c2cccnc2o1 34075542 171053095 /nfs/dbraw/zinc/05/30/95/171053095.db2.gz WKMUUISSZDCMKG-UHFFFAOYSA-N -1 0 152.178 1.512 50 0 ADAARM O=C([O-])C(=O)c1cccc(F)c1 34087296 171053190 /nfs/dbraw/zinc/05/31/90/171053190.db2.gz ZBVBBDBIFKYALY-UHFFFAOYSA-N -1 0 168.123 1.093 50 0 ADAARM CC[C@@H]1CCC[C@H]1C(=O)[O-] 34286095 171053906 /nfs/dbraw/zinc/05/39/06/171053906.db2.gz GOKBOUQBQXABPQ-RNFRBKRXSA-N -1 0 142.198 1.897 50 0 ADAARM O=c1cc(C(F)(F)F)[n-]o1 34186833 171054113 /nfs/dbraw/zinc/05/41/13/171054113.db2.gz YGWBYRDFJPEROY-UHFFFAOYSA-N -1 0 153.059 1.399 50 0 ADAARM O=Cc1cccc([S-])c1 34411739 171054745 /nfs/dbraw/zinc/05/47/45/171054745.db2.gz KWXVVLHKADHVRM-UHFFFAOYSA-N -1 0 138.191 1.788 50 0 in-vitro ADAARM O=Cc1cccc(CC(=O)[O-])c1 34414686 171055141 /nfs/dbraw/zinc/05/51/41/171055141.db2.gz IQAJOXWTCPIEQQ-UHFFFAOYSA-N -1 0 164.160 1.126 50 0 ADAARM O=C([O-])Cc1cc(O)ccc1F 34369875 171055156 /nfs/dbraw/zinc/05/51/56/171055156.db2.gz JYONQRRWNUZCKV-UHFFFAOYSA-N -1 0 170.139 1.158 50 0 ADAARM CC(=O)Nc1ccccc1CC(=O)[O-] 34331250 171055215 /nfs/dbraw/zinc/05/52/15/171055215.db2.gz BOEMFEOUVXWWNZ-UHFFFAOYSA-N -1 0 193.202 1.272 50 0 in-vitro ADAARM O=C([O-])C(C1CC1)C1CC1 34427346 171055514 /nfs/dbraw/zinc/05/55/14/171055514.db2.gz LAPHTVCKEMNVML-UHFFFAOYSA-N -1 0 140.182 1.507 50 0 in-vitro ADAARM O=C([O-])[C@]12C[C@H]1c1ccccc1C[NH2+]2 34500659 171055542 /nfs/dbraw/zinc/05/55/42/171055542.db2.gz ZMBCPKWGAHHDLH-ONGXEEELSA-N -1 0 189.214 1.101 50 0 in-vitro ADAARM Cc1ccnc(Cl)c1C(=O)[O-] 34569544 171056233 /nfs/dbraw/zinc/05/62/33/171056233.db2.gz RIDHOEHCFUPOCN-UHFFFAOYSA-N -1 0 171.583 1.742 50 0 in-vitro ADAARM O=c1cc(C(F)(F)F)cc([O-])[nH]1 34572425 171056276 /nfs/dbraw/zinc/05/62/76/171056276.db2.gz YSRJBDGYOYOWIJ-UHFFFAOYSA-N -1 0 179.097 1.099 50 0 ADAARM O=C([O-])c1nc(-c2ccccc2)c[nH]1 34559365 171056319 /nfs/dbraw/zinc/05/63/19/171056319.db2.gz XEGRIDHWRFXXGL-UHFFFAOYSA-N -1 0 188.186 1.775 50 0 ADAARM O=C([O-])c1cccn2nccc12 34617858 171056510 /nfs/dbraw/zinc/05/65/10/171056510.db2.gz MTPOAZCBBRPRQQ-UHFFFAOYSA-N -1 0 162.148 1.033 50 0 in-vitro ADAARM O=C([O-])c1ccn2nccc2c1 34596451 171056718 /nfs/dbraw/zinc/05/67/18/171056718.db2.gz PKBWKZMOZIZGJB-UHFFFAOYSA-N -1 0 162.148 1.033 50 0 in-vitro ADAARM O=C([O-])c1cccc2c1OCCC2 34936276 171057515 /nfs/dbraw/zinc/05/75/15/171057515.db2.gz LOFOWPRKKPHPDW-UHFFFAOYSA-N -1 0 178.187 1.710 50 0 in-vitro ADAARM O=C([O-])c1onc2c1CCCC2 34928918 171057643 /nfs/dbraw/zinc/05/76/43/171057643.db2.gz RZZGDFMRRLFKRP-UHFFFAOYSA-N -1 0 167.164 1.252 50 0 in-vitro ADAARM O=C([O-])c1ncc(Cl)nc1Cl 35635775 171058756 /nfs/dbraw/zinc/05/87/56/171058756.db2.gz QRFOSHOPPFYNAH-UHFFFAOYSA-N -1 0 192.989 1.482 50 0 in-vitro ADAARM O=c1[n-]nc(COc2ccccc2)o1 70030758 171058805 /nfs/dbraw/zinc/05/88/05/171058805.db2.gz HUZKWELHAGTGAJ-UHFFFAOYSA-N -1 0 192.174 1.354 50 0 ADAARM O=C([O-])Cc1ccc(Cl)cn1 35569924 171058996 /nfs/dbraw/zinc/05/89/96/171058996.db2.gz AUCKAGADUXSVKT-UHFFFAOYSA-N -1 0 171.583 1.362 50 0 in-vitro ADAARM O=C([O-])c1cccn1C1CC1 35431435 171059167 /nfs/dbraw/zinc/05/91/67/171059167.db2.gz VDFAGHFIPYSSIU-UHFFFAOYSA-N -1 0 151.165 1.521 50 0 in-vitro ADAARM Cc1ccnc(CC(=O)[O-])c1 35569936 171059241 /nfs/dbraw/zinc/05/92/41/171059241.db2.gz UAFFMZYXTLDFAS-UHFFFAOYSA-N -1 0 151.165 1.017 50 0 in-vitro ADAARM O=C([O-])Cc1cc(Cl)ccn1 35569922 171059369 /nfs/dbraw/zinc/05/93/69/171059369.db2.gz VIROCCWDLDCQNI-UHFFFAOYSA-N -1 0 171.583 1.362 50 0 ADAARM O=C([O-])c1scnc1C(F)(F)F 36258825 171059726 /nfs/dbraw/zinc/05/97/26/171059726.db2.gz LGMYDWYBEAWGAV-UHFFFAOYSA-N -1 0 197.137 1.860 50 0 in-vitro ADAARM O=C([O-])c1ccccc1-c1cn[nH]c1 20441192 171060161 /nfs/dbraw/zinc/06/01/61/171060161.db2.gz LJBWVNZAWKEUNP-UHFFFAOYSA-N -1 0 188.186 1.775 50 0 ADAARM O=C([O-])c1ccc2c(c1)NCCO2 36182137 171060267 /nfs/dbraw/zinc/06/02/67/171060267.db2.gz DEDBZPKNGZROQL-UHFFFAOYSA-N -1 0 179.175 1.189 50 0 in-vitro ADAARM COC1(C(=O)[O-])CCCCC1 36419808 171060527 /nfs/dbraw/zinc/06/05/27/171060527.db2.gz OSJRHIPIBCOBCT-UHFFFAOYSA-N -1 0 158.197 1.420 50 0 in-vitro ADAARM O=C([O-])c1ncc(Cl)cc1F 36420016 171060970 /nfs/dbraw/zinc/06/09/70/171060970.db2.gz ISWYPIVHUPCJGU-UHFFFAOYSA-N -1 0 175.546 1.572 50 0 in-vitro ADAARM O=c1[n-]c(Cl)ncc1Cl 36455854 171061349 /nfs/dbraw/zinc/06/13/49/171061349.db2.gz BFXPUIUKFVPUKI-UHFFFAOYSA-N -1 0 164.979 1.489 50 0 in-vitro ADAARM O=C([O-])C(F)(F)c1ccccn1 36533707 171061556 /nfs/dbraw/zinc/06/15/56/171061556.db2.gz YSLRWDAJQZZLAQ-UHFFFAOYSA-N -1 0 173.118 1.258 50 0 in-vitro ADAARM O=Cc1ccc(C(=O)[O-])c(F)c1 36533752 171061559 /nfs/dbraw/zinc/06/15/59/171061559.db2.gz MBTIUAFUJPATDP-UHFFFAOYSA-N -1 0 168.123 1.336 50 0 in-vitro ADAARM O=C([O-])C[C@@H]1CCc2occc2C1=O 36466876 171061563 /nfs/dbraw/zinc/06/15/63/171061563.db2.gz PLMBFVOFAXJSSW-LURJTMIESA-N -1 0 194.186 1.499 50 0 ADAARM O=C([O-])C[C@H]1CCc2occc2C1=O 36466877 171061682 /nfs/dbraw/zinc/06/16/82/171061682.db2.gz PLMBFVOFAXJSSW-ZCFIWIBFSA-N -1 0 194.186 1.499 50 0 ADAARM O=C([O-])C(F)(F)Oc1ccccc1 36878307 171062001 /nfs/dbraw/zinc/06/20/01/171062001.db2.gz ONGVLQNJSPASFO-UHFFFAOYSA-N -1 0 188.129 1.743 50 0 in-vitro ADAARM O=C([O-])C(=O)c1ccc2c(c1)CCC2 36893473 171062183 /nfs/dbraw/zinc/06/21/83/171062183.db2.gz UYXWKABXDGYZSR-UHFFFAOYSA-N -1 0 190.198 1.443 50 0 in-vitro ADAARM O=C([O-])C(=O)c1cc(F)ccc1F 36893455 171062191 /nfs/dbraw/zinc/06/21/91/171062191.db2.gz DEUVZBPLJXDMDX-UHFFFAOYSA-N -1 0 186.113 1.232 50 0 in-vitro ADAARM O=C([O-])C(=O)c1ccc(F)c(F)c1 36893468 171062223 /nfs/dbraw/zinc/06/22/23/171062223.db2.gz PXHFUJJNVRHOSE-UHFFFAOYSA-N -1 0 186.113 1.232 50 0 in-vitro ADAARM CC(=O)Nc1cc(C(=O)[O-])ccc1F 37500399 171064608 /nfs/dbraw/zinc/06/46/08/171064608.db2.gz VOLGFCKUDWAJQS-UHFFFAOYSA-N -1 0 197.165 1.482 50 0 in-vitro ADAARM [O-]c1cc(Br)cnc1F 37597647 171064820 /nfs/dbraw/zinc/06/48/20/171064820.db2.gz SLLINPJLHURFNX-UHFFFAOYSA-N -1 0 191.987 1.689 50 0 in-vitro ADAARM O=C([O-])c1cccc(-c2c[nH]cn2)n1 74276662 171066119 /nfs/dbraw/zinc/06/61/19/171066119.db2.gz BHGJPEDRKSYURK-UHFFFAOYSA-N -1 0 189.174 1.170 50 0 ADAARM O=C([O-])c1ccn2c1CCCC2 75546682 171067094 /nfs/dbraw/zinc/06/70/94/171067094.db2.gz RAVWRTMGLMSMGT-UHFFFAOYSA-N -1 0 165.192 1.523 50 0 ADAARM [O-]c1c[nH]nc1-c1ccccc1 39060401 171067907 /nfs/dbraw/zinc/06/79/07/171067907.db2.gz IVKIIXBXZOMRJS-UHFFFAOYSA-N -1 0 160.176 1.782 50 0 ADAARM O=C([O-])c1onc2cc(F)ccc12 38478321 171069325 /nfs/dbraw/zinc/06/93/25/171069325.db2.gz NBLVPKHTYRYSJX-UHFFFAOYSA-N -1 0 181.122 1.665 50 0 ADAARM O=C([O-])c1[nH]cc2c1CCCC2 38522869 171070099 /nfs/dbraw/zinc/07/00/99/171070099.db2.gz GLAUSPDJGYRFQK-UHFFFAOYSA-N -1 0 165.192 1.592 50 0 ADAARM O=C([O-])c1ccn2c[nH+]cc2c1 38883170 171070580 /nfs/dbraw/zinc/07/05/80/171070580.db2.gz GMBMIWBXIHLWDP-UHFFFAOYSA-N -1 0 162.148 1.033 50 0 in-vitro ADAARM O=C1CC(=O)CC(c2ccccn2)C1 38916575 171070737 /nfs/dbraw/zinc/07/07/37/171070737.db2.gz ZCTSQHXOYMTGLP-UHFFFAOYSA-N -1 0 189.214 1.487 50 0 ADAARM Oc1ccc(F)nc1F 39050837 171071043 /nfs/dbraw/zinc/07/10/43/171071043.db2.gz HTLONLFPRJFFNV-UHFFFAOYSA-N -1 0 131.081 1.065 50 0 in-vitro ADAARM O=C([O-])c1nccc2occc12 39038367 171071060 /nfs/dbraw/zinc/07/10/60/171071060.db2.gz IZFSQLGLFJHCDL-UHFFFAOYSA-N -1 0 163.132 1.526 50 0 in-vitro ADAARM O=C([O-])c1ncn2ccsc12 39058687 171071686 /nfs/dbraw/zinc/07/16/86/171071686.db2.gz XBZRHXNVJONYJT-UHFFFAOYSA-N -1 0 168.177 1.094 50 0 ADAARM O=C([O-])c1cccc2ccnn12 39058269 171071803 /nfs/dbraw/zinc/07/18/03/171071803.db2.gz JKCBBZQNDFGAKL-UHFFFAOYSA-N -1 0 162.148 1.033 50 0 in-vitro ADAARM CC(C)c1cccc(C(=O)[O-])n1 39058461 171071883 /nfs/dbraw/zinc/07/18/83/171071883.db2.gz KDGOODJXLHNGMS-UHFFFAOYSA-N -1 0 165.192 1.903 50 0 in-vitro ADAARM NC(=O)c1cccc([S-])c1 39064835 171072304 /nfs/dbraw/zinc/07/23/04/171072304.db2.gz YMJLGULXZAWKGM-UHFFFAOYSA-N -1 0 153.206 1.074 50 0 in-vitro ADAARM CC1(C)[C@H](C(=O)[O-])C1(F)F 39066023 171072578 /nfs/dbraw/zinc/07/25/78/171072578.db2.gz BNACPCLAGCBIHL-VKHMYHEASA-N -1 0 150.124 1.362 50 0 ADAARM [O-]c1c(Cl)ncnc1Cl 39088225 171074501 /nfs/dbraw/zinc/07/45/01/171074501.db2.gz ADPCZUINQXBXLP-UHFFFAOYSA-N -1 0 164.979 1.489 50 0 ADAARM O=c1[n-]occ1Br 39113180 171075218 /nfs/dbraw/zinc/07/52/18/171075218.db2.gz UMYDUNFWOVFVDO-UHFFFAOYSA-N -1 0 163.958 1.143 50 0 in-vitro ADAARM O=C([O-])C(F)(F)C1(O)CCCC1 39111971 171075359 /nfs/dbraw/zinc/07/53/59/171075359.db2.gz BJPRDLSLGRZMSC-UHFFFAOYSA-N -1 0 180.150 1.011 50 0 in-vitro ADAARM O=C([O-])c1nccc(Cl)c1O 39128040 171075955 /nfs/dbraw/zinc/07/59/55/171075955.db2.gz JKSAUTCFPAQMMX-UHFFFAOYSA-N -1 0 173.555 1.139 50 0 ADAARM O=C([O-])c1nccc2ccsc12 39123426 171076094 /nfs/dbraw/zinc/07/60/94/171076094.db2.gz IZOWNOYERNMMAZ-UHFFFAOYSA-N -1 0 179.200 1.995 50 0 ADAARM O=C([O-])c1ccc2ncncc2c1 39120884 171076127 /nfs/dbraw/zinc/07/61/27/171076127.db2.gz WWABBFPTGJZEDN-UHFFFAOYSA-N -1 0 174.159 1.328 50 0 in-vitro ADAARM C[C@H]1CC[C@@H](C(=O)[O-])C1 39117914 171076174 /nfs/dbraw/zinc/07/61/74/171076174.db2.gz LHJUMZACQNBHRC-NTSWFWBYSA-N -1 0 128.171 1.507 50 0 in-vitro ADAARM NC(=O)c1ccc(Cl)c([O-])c1 39128314 171076208 /nfs/dbraw/zinc/07/62/08/171076208.db2.gz ZXJXEOBFNLJYSC-UHFFFAOYSA-N -1 0 171.583 1.145 50 0 ADAARM O=Cc1ccc(C(=O)[O-])cc1Cl 39202445 171076789 /nfs/dbraw/zinc/07/67/89/171076789.db2.gz STTXUSSNIZOQGV-UHFFFAOYSA-N -1 0 184.578 1.851 50 0 ADAARM O=C([O-])c1nc[nH]c1C(F)(F)F 39132992 171076918 /nfs/dbraw/zinc/07/69/18/171076918.db2.gz UNYBSERVIMALSJ-UHFFFAOYSA-N -1 0 180.085 1.127 50 0 in-vitro ADAARM O=C([O-])c1nc(C(F)(F)F)c[nH]1 39132752 171077105 /nfs/dbraw/zinc/07/71/05/171077105.db2.gz UDZUPOZUVYNZMM-UHFFFAOYSA-N -1 0 180.085 1.127 50 0 ADAARM O=C([O-])C(=O)c1cccc(Cl)c1 39191295 171077154 /nfs/dbraw/zinc/07/71/54/171077154.db2.gz AFHZHGQGROJXQB-UHFFFAOYSA-N -1 0 184.578 1.607 50 0 ADAARM O=C([O-])c1nncc2ccccc12 39261639 171078000 /nfs/dbraw/zinc/07/80/00/171078000.db2.gz MLGFHJHBQIXXDW-UHFFFAOYSA-N -1 0 174.159 1.328 50 0 ADAARM O=C([O-])c1cccc2c1NCC2 39270140 171078228 /nfs/dbraw/zinc/07/82/28/171078228.db2.gz GDNYELSKMFYCBB-UHFFFAOYSA-N -1 0 163.176 1.353 50 0 in-vitro ADAARM O=C([O-])CCC(F)F 39325990 171078965 /nfs/dbraw/zinc/07/89/65/171078965.db2.gz KATHHSJRHUEROK-UHFFFAOYSA-N -1 0 124.086 1.116 50 0 in-vitro ADAARM CC(=O)Nc1ccc(C(=O)[O-])c(F)c1 39377541 171079027 /nfs/dbraw/zinc/07/90/27/171079027.db2.gz IODZXBXUJIXMIV-UHFFFAOYSA-N -1 0 197.165 1.482 50 0 ADAARM O=C([O-])c1ccc2c(c1)OCCC2=O 39596936 171079273 /nfs/dbraw/zinc/07/92/73/171079273.db2.gz UMDDDSGHXQOLKM-UHFFFAOYSA-N -1 0 192.170 1.350 50 0 ADAARM COc1ccc(O)c2c1CCC2=O 39648452 171079504 /nfs/dbraw/zinc/07/95/04/171079504.db2.gz GTDPFEVASSGTHY-UHFFFAOYSA-N -1 0 178.187 1.530 50 0 ADAARM O=C([O-])c1ccc2c(c1)SCCN2 39988820 171079720 /nfs/dbraw/zinc/07/97/20/171079720.db2.gz SQBFMDTYGSMTHZ-UHFFFAOYSA-N -1 0 195.243 1.902 50 0 in-vitro ADAARM O=C([O-])c1ccc2c(c1)C(=O)CCO2 39596934 171079760 /nfs/dbraw/zinc/07/97/60/171079760.db2.gz FCXUCCMYIXLKLZ-UHFFFAOYSA-N -1 0 192.170 1.350 50 0 ADAARM Nc1c(C(=O)[O-])ccc(F)c1F 40230884 171080235 /nfs/dbraw/zinc/08/02/35/171080235.db2.gz PRCKBMHGMGFYHG-UHFFFAOYSA-N -1 0 173.118 1.245 50 0 in-vitro ADAARM O=C([O-])Cc1cc(F)ccc1O 40442785 171080667 /nfs/dbraw/zinc/08/06/67/171080667.db2.gz YJLZIZGUWODUEI-UHFFFAOYSA-N -1 0 170.139 1.158 50 0 ADAARM O=C([O-])c1ccc2c(n1)CCCN2 40165656 171080698 /nfs/dbraw/zinc/08/06/98/171080698.db2.gz YIEWEOJZOIDGLZ-UHFFFAOYSA-N -1 0 178.191 1.138 50 0 ADAARM Nc1ccc(Cl)c(F)c1C(=O)[O-] 40254060 171080713 /nfs/dbraw/zinc/08/07/13/171080713.db2.gz UTSMLAOLXKYKDS-UHFFFAOYSA-N -1 0 189.573 1.760 50 0 in-vitro ADAARM C[C@H]1CC(CC(=O)[O-])C[C@H](C)O1 40447948 171080998 /nfs/dbraw/zinc/08/09/98/171080998.db2.gz BKTNOWDCQOFYEY-BQBZGAKWSA-N -1 0 172.224 1.665 50 0 in-vitro ADAARM O=c1nc(-c2cccc(F)c2)[n-]s1 40449911 171081000 /nfs/dbraw/zinc/08/10/00/171081000.db2.gz DIWNSQFXQVEOPR-UHFFFAOYSA-N -1 0 196.206 1.638 50 0 ADAARM C[C@@H]1CC(CC(=O)[O-])C[C@@H](C)O1 40447949 171081038 /nfs/dbraw/zinc/08/10/38/171081038.db2.gz BKTNOWDCQOFYEY-RNFRBKRXSA-N -1 0 172.224 1.665 50 0 in-vitro ADAARM O=C([O-])c1ccc2c(c1)OCC2 40448431 171081134 /nfs/dbraw/zinc/08/11/34/171081134.db2.gz GOWYEADOSDCIEF-UHFFFAOYSA-N -1 0 164.160 1.320 50 0 ADAARM O=C([O-])C1(n2cccc2)CCCC1 41032997 171081578 /nfs/dbraw/zinc/08/15/78/171081578.db2.gz ALVZLIHRWQLKTP-UHFFFAOYSA-N -1 0 179.219 1.842 50 0 ADAARM COC1(C(=O)[O-])CCCCCC1 41922821 171084876 /nfs/dbraw/zinc/08/48/76/171084876.db2.gz YYFSALMAZAZGDA-UHFFFAOYSA-N -1 0 172.224 1.810 50 0 ADAARM COC1(C(=O)[O-])CCCC1 41922843 171085086 /nfs/dbraw/zinc/08/50/86/171085086.db2.gz TYWVTQSZDVHDEM-UHFFFAOYSA-N -1 0 144.170 1.030 50 0 in-vitro ADAARM O=C([O-])CC1CCSCC1 42335369 171085484 /nfs/dbraw/zinc/08/54/84/171085484.db2.gz TXNUYSZERASPCT-UHFFFAOYSA-N -1 0 160.238 1.604 50 0 ADAARM NC(=S)c1ccc([O-])c(Cl)c1 42410879 171085570 /nfs/dbraw/zinc/08/55/70/171085570.db2.gz SMNVMNOKEIDCMX-UHFFFAOYSA-N -1 0 187.651 1.680 50 0 ADAARM O=C([O-])c1ncccc1OCC1CC1 42394333 171085805 /nfs/dbraw/zinc/08/58/05/171085805.db2.gz BVTJOOAMABTPSD-UHFFFAOYSA-N -1 0 193.202 1.569 50 0 ADAARM O=C([O-])c1ccn2ccccc12 39298403 171086256 /nfs/dbraw/zinc/08/62/56/171086256.db2.gz KAGOEWVNTGUFGW-UHFFFAOYSA-N -1 0 161.160 1.638 50 0 in-vitro ADAARM Nc1ccc(Cl)nc1C(=O)[O-] 42684430 171086443 /nfs/dbraw/zinc/08/64/43/171086443.db2.gz TXGSKLHDWJCBDC-UHFFFAOYSA-N -1 0 172.571 1.015 50 0 in-vitro ADAARM O=C([O-])Cc1cc(C2CC2)no1 82402753 171086715 /nfs/dbraw/zinc/08/67/15/171086715.db2.gz UKHQTXPEYDZFTJ-UHFFFAOYSA-N -1 0 167.164 1.179 50 0 ADAARM O=C([O-])c1ncoc1[C@@H]1CCCO1 43304520 171087074 /nfs/dbraw/zinc/08/70/74/171087074.db2.gz ZLZBXGNDIVSVBY-YFKPBYRVSA-N -1 0 183.163 1.224 50 0 ADAARM O=C([O-])c1cccc2c1COC2 82850803 171087085 /nfs/dbraw/zinc/08/70/85/171087085.db2.gz QPJIFIXNXUICBK-UHFFFAOYSA-N -1 0 164.160 1.415 50 0 ADAARM O=C([O-])c1ccc2n[nH]cc2c1F 43220567 171087400 /nfs/dbraw/zinc/08/74/00/171087400.db2.gz CLNSDURQQKBHKP-UHFFFAOYSA-N -1 0 180.138 1.400 50 0 in-vitro ADAARM O=C([O-])c1ncoc1[C@H]1CCCO1 43304522 171087460 /nfs/dbraw/zinc/08/74/60/171087460.db2.gz ZLZBXGNDIVSVBY-RXMQYKEDSA-N -1 0 183.163 1.224 50 0 ADAARM CCCc1ncncc1C(=O)[O-] 43558156 171088311 /nfs/dbraw/zinc/08/83/11/171088311.db2.gz JPWDODSSYWUORQ-UHFFFAOYSA-N -1 0 166.180 1.127 50 0 in-vitro ADAARM O=C([O-])c1ccc2c(c1)NCCS2 43827562 171089144 /nfs/dbraw/zinc/08/91/44/171089144.db2.gz JRFXEJOUIZOYPH-UHFFFAOYSA-N -1 0 195.243 1.902 50 0 ADAARM O=C([O-])c1cccc(C2OCCO2)c1 44227990 171089626 /nfs/dbraw/zinc/08/96/26/171089626.db2.gz CKOQSKSHQSFICH-UHFFFAOYSA-N -1 0 194.186 1.430 50 0 in-vitro ADAARM O=C([O-])c1n[nH]c(C2CC2)c1Cl 44242604 171089897 /nfs/dbraw/zinc/08/98/97/171089897.db2.gz NEZDRXPJTCMNCA-UHFFFAOYSA-N -1 0 186.598 1.639 50 0 in-vitro ADAARM O=C([O-])CC(=O)c1cccc(Cl)c1 44224529 171089996 /nfs/dbraw/zinc/08/99/96/171089996.db2.gz HDAKKFUBVLXOCP-UHFFFAOYSA-N -1 0 198.605 1.997 50 0 ADAARM O=C([O-])c1ncoc1-c1ccon1 44588102 171090694 /nfs/dbraw/zinc/09/06/94/171090694.db2.gz MHJMDBBAEVYPIZ-UHFFFAOYSA-N -1 0 180.119 1.028 50 0 ADAARM O=C([O-])c1nccc2cc[nH]c12 44713206 171091031 /nfs/dbraw/zinc/09/10/31/171091031.db2.gz XTSUZZHBANMMDD-UHFFFAOYSA-N -1 0 162.148 1.261 50 0 in-vitro ADAARM O=C([O-])c1ccc2cncnc2c1 44682206 171091219 /nfs/dbraw/zinc/09/12/19/171091219.db2.gz SRKXVESHUPPYMO-UHFFFAOYSA-N -1 0 174.159 1.328 50 0 in-vitro ADAARM COc1ccc2c(C(=O)[O-])c[nH]c2n1 44712841 171091283 /nfs/dbraw/zinc/09/12/83/171091283.db2.gz YIFJBHAQLNGXJP-UHFFFAOYSA-N -1 0 192.174 1.270 50 0 in-vitro ADAARM O=C([O-])C=C1CCC1 45069327 171091421 /nfs/dbraw/zinc/09/14/21/171091421.db2.gz ACWUGSRELMTOFJ-UHFFFAOYSA-N -1 0 112.128 1.181 50 0 in-vitro ADAARM O=C([O-])c1cccc2ncsc12 45235839 171092724 /nfs/dbraw/zinc/09/27/24/171092724.db2.gz ORSZGLLQNYSMNO-UHFFFAOYSA-N -1 0 179.200 1.995 50 0 in-vitro ADAARM O=C([O-])c1ccc2c(c1)COC2 47843754 171093948 /nfs/dbraw/zinc/09/39/48/171093948.db2.gz QQYBGVFMYNTJDJ-UHFFFAOYSA-N -1 0 164.160 1.415 50 0 in-vitro ADAARM O=C([O-])C(=O)c1ccccc1F 49582100 171094474 /nfs/dbraw/zinc/09/44/74/171094474.db2.gz NNBNIEJYCZQNEK-UHFFFAOYSA-N -1 0 168.123 1.093 50 0 in-vitro ADAARM O=C([O-])c1cccc(CF)c1 49588147 171094726 /nfs/dbraw/zinc/09/47/26/171094726.db2.gz MZBVPNDZYNYTSW-UHFFFAOYSA-N -1 0 154.140 1.854 50 0 ADAARM O=C([O-])c1ccnc(OC2CCC2)c1 50519605 171096695 /nfs/dbraw/zinc/09/66/95/171096695.db2.gz UZGFTJROENGNCP-UHFFFAOYSA-N -1 0 193.202 1.711 50 0 in-vitro ADAARM O=C([O-])c1cccnc1OC1CCC1 50519612 171096966 /nfs/dbraw/zinc/09/69/66/171096966.db2.gz BRLZEMLRHBMPSC-UHFFFAOYSA-N -1 0 193.202 1.711 50 0 ADAARM O=C([O-])C(F)(F)c1cccnc1 52232588 171097455 /nfs/dbraw/zinc/09/74/55/171097455.db2.gz AKIMTELMZIXCAV-UHFFFAOYSA-N -1 0 173.118 1.258 50 0 ADAARM O=C([O-])c1cccnc1NC1CCC1 52212084 171097524 /nfs/dbraw/zinc/09/75/24/171097524.db2.gz LDHAGSRNWXQZNR-UHFFFAOYSA-N -1 0 192.218 1.744 50 0 ADAARM O=C([O-])CC1(O)CCCCCC1 52248923 171097542 /nfs/dbraw/zinc/09/75/42/171097542.db2.gz BUWXYMMPKVJGKZ-UHFFFAOYSA-N -1 0 172.224 1.546 50 0 in-vitro ADAARM O=C([O-])C(F)(F)C1(O)CCCCC1 52265783 171097543 /nfs/dbraw/zinc/09/75/43/171097543.db2.gz CJCOBYDZAQJLGO-UHFFFAOYSA-N -1 0 194.177 1.402 50 0 in-vitro ADAARM O=C([O-])c1ccnc(NC2CCC2)c1 52212073 171097548 /nfs/dbraw/zinc/09/75/48/171097548.db2.gz FWDJVEVMSAYCLD-UHFFFAOYSA-N -1 0 192.218 1.744 50 0 in-vitro ADAARM O=C([O-])C1(c2cccs2)CC1 52902387 171098469 /nfs/dbraw/zinc/09/84/69/171098469.db2.gz JZGVANXRGMMXGJ-UHFFFAOYSA-N -1 0 168.217 1.864 50 0 in-vitro ADAARM O=c1nc(Cc2ccc(F)cc2)[n-]o1 53751259 171098580 /nfs/dbraw/zinc/09/85/80/171098580.db2.gz WTUXEFMWGKHOLZ-UHFFFAOYSA-N -1 0 194.165 1.505 50 0 in-vitro ADAARM O=C([O-])c1ccnc(C2CC2)n1 54792749 171099319 /nfs/dbraw/zinc/09/93/19/171099319.db2.gz AWRCBKGYINDHAL-UHFFFAOYSA-N -1 0 164.164 1.052 50 0 in-vitro ADAARM CNc1ccc(C(=O)[O-])cc1F 54527151 171099567 /nfs/dbraw/zinc/09/95/67/171099567.db2.gz UUJKFXUZGUHXSO-UHFFFAOYSA-N -1 0 169.155 1.566 50 0 ADAARM O=C([O-])c1ccnc(C2CCCC2)n1 54792767 171099699 /nfs/dbraw/zinc/09/96/99/171099699.db2.gz DAICBHAXXNOKAT-UHFFFAOYSA-N -1 0 192.218 1.832 50 0 in-vitro ADAARM O=C([O-])c1nccnc1OC1CCC1 54553489 171099701 /nfs/dbraw/zinc/09/97/01/171099701.db2.gz YAPFUKCXOIUKMM-UHFFFAOYSA-N -1 0 194.190 1.106 50 0 ADAARM O=C([O-])C[C@H]1OCCc2ccsc21 57218645 171099806 /nfs/dbraw/zinc/09/98/06/171099806.db2.gz HUPCAJKSCWGASO-SSDOTTSWSA-N -1 0 198.243 1.837 50 0 in-vitro ADAARM CN1CCc2c(C(=O)[O-])cccc21 57218790 171099903 /nfs/dbraw/zinc/09/99/03/171099903.db2.gz QOLDZPOZKZZFOZ-UHFFFAOYSA-N -1 0 177.203 1.377 50 0 ADAARM O=C([O-])C[C@H]1OCCc2sccc21 57218601 171100179 /nfs/dbraw/zinc/10/01/79/171100179.db2.gz CFDQXNKTGGIRFL-SSDOTTSWSA-N -1 0 198.243 1.837 50 0 in-vitro ADAARM O=C([O-])C[C@@H]1OCCc2ccsc21 57218646 171100187 /nfs/dbraw/zinc/10/01/87/171100187.db2.gz HUPCAJKSCWGASO-ZETCQYMHSA-N -1 0 198.243 1.837 50 0 in-vitro ADAARM O=C([O-])C[C@@H]1OCCc2sccc21 57218600 171100520 /nfs/dbraw/zinc/10/05/20/171100520.db2.gz CFDQXNKTGGIRFL-ZETCQYMHSA-N -1 0 198.243 1.837 50 0 in-vitro ADAARM CCCc1ncc(C(=O)[O-])cn1 14608599 171101353 /nfs/dbraw/zinc/10/13/53/171101353.db2.gz CVQIPAUPMBPXFQ-UHFFFAOYSA-N -1 0 166.180 1.127 50 0 ADAARM O=C([O-])CC(=O)Cc1ccccc1 59613287 171101532 /nfs/dbraw/zinc/10/15/32/171101532.db2.gz SLWCDZBRDSTRLV-UHFFFAOYSA-N -1 0 178.187 1.273 50 0 ADAARM O=C([O-])c1n[nH]cc1-c1ccccn1 59269013 171101554 /nfs/dbraw/zinc/10/15/54/171101554.db2.gz HJVKSEDQRMTXQK-UHFFFAOYSA-N -1 0 189.174 1.170 50 0 ADAARM COc1ccccc1[C@@H](OC)C(=O)[O-] 88189373 171101798 /nfs/dbraw/zinc/10/17/98/171101798.db2.gz DIALDHOCFXDVAH-SECBINFHSA-N -1 0 196.202 1.467 50 0 ADAARM O=C([O-])c1nc2cccnc2s1 59772195 171102345 /nfs/dbraw/zinc/10/23/45/171102345.db2.gz GDTHXIAIFQXDIX-UHFFFAOYSA-N -1 0 180.188 1.390 50 0 in-vitro ADAARM O=C([O-])c1scnc1C1CC1 62467008 171103010 /nfs/dbraw/zinc/10/30/10/171103010.db2.gz WKJZCJVCVKTKBR-UHFFFAOYSA-N -1 0 169.205 1.719 50 0 ADAARM O=C([O-])c1nc(Cl)cc(Cl)n1 62152386 171103018 /nfs/dbraw/zinc/10/30/18/171103018.db2.gz XTPRJRYOVQDBID-UHFFFAOYSA-N -1 0 192.989 1.482 50 0 in-vitro ADAARM O=C([O-])c1nc2cnccc2s1 62716671 171103631 /nfs/dbraw/zinc/10/36/31/171103631.db2.gz LUBMXYPEZXGHLP-UHFFFAOYSA-N -1 0 180.188 1.390 50 0 in-vitro ADAARM CC(=O)Nc1ccc(C(=O)[O-])cc1F 63008827 171103696 /nfs/dbraw/zinc/10/36/96/171103696.db2.gz HBZHYHPIAKNMBY-UHFFFAOYSA-N -1 0 197.165 1.482 50 0 in-vitro ADAARM CC(C)=C(Br)C(=O)[O-] 62718989 171103752 /nfs/dbraw/zinc/10/37/52/171103752.db2.gz PKWKVTRJEOMTSE-UHFFFAOYSA-N -1 0 179.013 1.760 50 0 ADAARM CCC1(C(=O)[O-])CCC1 64033393 171104115 /nfs/dbraw/zinc/10/41/15/171104115.db2.gz XLUXAKJPHJEFKL-UHFFFAOYSA-N -1 0 128.171 1.651 50 0 in-vitro ADAARM O=C([O-])c1nc2[nH]ccc2cc1Cl 66054286 171104228 /nfs/dbraw/zinc/10/42/28/171104228.db2.gz KYRXBSCLEZDMMP-UHFFFAOYSA-N -1 0 196.593 1.915 50 0 in-vitro ADAARM Oc1cc(-n2ccnc2)cc(F)c1F 65386266 171104391 /nfs/dbraw/zinc/10/43/91/171104391.db2.gz DSGJZSQINCGYTN-UHFFFAOYSA-N -1 0 196.156 1.856 50 0 ADAARM O=C([O-])c1nc2[nH]ccc2cc1F 66054272 171104474 /nfs/dbraw/zinc/10/44/74/171104474.db2.gz ULJRJQSSOOGJAG-UHFFFAOYSA-N -1 0 180.138 1.400 50 0 in-vitro ADAARM O=C([O-])c1ccnc(C(F)(F)F)n1 66327934 171104820 /nfs/dbraw/zinc/10/48/20/171104820.db2.gz HGFBZPMMYNDNLR-UHFFFAOYSA-N -1 0 192.096 1.194 50 0 ADAARM O=S([O-])CCC(F)(F)F 67794608 171104882 /nfs/dbraw/zinc/10/48/82/171104882.db2.gz CAUNLBYPRJGGGJ-UHFFFAOYSA-N -1 0 162.132 1.161 50 0 ADAARM O=C([O-])c1sccc1-n1ccnn1 68675305 171104908 /nfs/dbraw/zinc/10/49/08/171104908.db2.gz BOZOINXKHGGUHQ-UHFFFAOYSA-N -1 0 195.203 1.027 50 0 ADAARM Cc1ccccc1[C@@H]1O[C@@H]1C(=O)[O-] 67801542 171105054 /nfs/dbraw/zinc/10/50/54/171105054.db2.gz DELLMYLXWODDBU-IUCAKERBSA-N -1 0 178.187 1.520 50 0 ADAARM O=C([O-])C1(c2ccccn2)CCC1 67801555 171105246 /nfs/dbraw/zinc/10/52/46/171105246.db2.gz ITXJSCSSMREKLX-UHFFFAOYSA-N -1 0 177.203 1.588 50 0 ADAARM Cc1ccccc1[C@@H]1O[C@H]1C(=O)[O-] 67801539 171105252 /nfs/dbraw/zinc/10/52/52/171105252.db2.gz DELLMYLXWODDBU-DTWKUNHWSA-N -1 0 178.187 1.520 50 0 ADAARM O=C([O-])c1ccc2c(n1)NCCC2 66354408 171105285 /nfs/dbraw/zinc/10/52/85/171105285.db2.gz QNZSCAGHBLVEKF-UHFFFAOYSA-N -1 0 178.191 1.138 50 0 in-vitro ADAARM O=C([O-])c1ccc2c(n1)CCCC2 68577565 171105334 /nfs/dbraw/zinc/10/53/34/171105334.db2.gz UGYRMZVUHVMADQ-UHFFFAOYSA-N -1 0 177.203 1.659 50 0 in-vitro ADAARM O=C([O-])C1(C(=O)c2ccccc2)CC1 67801567 171105376 /nfs/dbraw/zinc/10/53/76/171105376.db2.gz RPRZRJABAKWWSK-UHFFFAOYSA-N -1 0 190.198 1.734 50 0 in-vitro ADAARM C[S@@](=O)c1cccc(C(=O)[O-])c1 69947495 171105948 /nfs/dbraw/zinc/10/59/48/171105948.db2.gz VTXKMQSHSSNEJF-LBPRGKRZSA-N -1 0 184.216 1.122 50 0 in-vitro ADAARM C[C@H]1CC/C(=C\C(=O)[O-])C1 70651673 171106445 /nfs/dbraw/zinc/10/64/45/171106445.db2.gz OVUHMAYNWSARPM-YXXZKMSWSA-N -1 0 140.182 1.817 50 0 ADAARM C[C@@H]1CC/C(=C\C(=O)[O-])C1 70651672 171106520 /nfs/dbraw/zinc/10/65/20/171106520.db2.gz OVUHMAYNWSARPM-LUFONEFESA-N -1 0 140.182 1.817 50 0 ADAARM CCC1(C(=O)[O-])CC1 71256948 171106528 /nfs/dbraw/zinc/10/65/28/171106528.db2.gz POZHVHBTFKOUEN-UHFFFAOYSA-N -1 0 114.144 1.261 50 0 in-vitro ADAARM Nc1c(C(=O)[O-])ccnc1Cl 71255890 171106574 /nfs/dbraw/zinc/10/65/74/171106574.db2.gz OCZSHUDRIPCTBS-UHFFFAOYSA-N -1 0 172.571 1.015 50 0 ADAARM O=C([O-])C1(CC2CC2)CC1 71256946 171106697 /nfs/dbraw/zinc/10/66/97/171106697.db2.gz GSENDULSLJRCQC-UHFFFAOYSA-N -1 0 140.182 1.651 50 0 ADAARM O=C([O-])Cc1ccc(O)cc1Cl 71463922 171107111 /nfs/dbraw/zinc/10/71/11/171107111.db2.gz MDTAULLCKGQYMK-UHFFFAOYSA-N -1 0 186.594 1.673 50 0 in-vitro ADAARM O=Cc1cccc(Cl)c1C(=O)[O-] 71261661 171107136 /nfs/dbraw/zinc/10/71/36/171107136.db2.gz URGQYBULFKLFMX-UHFFFAOYSA-N -1 0 184.578 1.851 50 0 ADAARM O=C([O-])c1cccc2nnsc12 71405159 171107559 /nfs/dbraw/zinc/10/75/59/171107559.db2.gz COAIOOWBEPAOFY-UHFFFAOYSA-N -1 0 180.188 1.390 50 0 in-vitro ADAARM O=C([O-])c1nc2cc(Cl)ccn2n1 71864318 171108348 /nfs/dbraw/zinc/10/83/48/171108348.db2.gz VEVCJRCPPKTPJN-UHFFFAOYSA-N -1 0 197.581 1.081 50 0 ADAARM O=C([O-])C1(c2ccc(O)cc2)CC1 71863815 171108450 /nfs/dbraw/zinc/10/84/50/171108450.db2.gz NYMJUDIMUFFNEJ-UHFFFAOYSA-N -1 0 178.187 1.508 50 0 in-vitro ADAARM O=C([O-])C1(C2CC2)CC1 71790449 171108636 /nfs/dbraw/zinc/10/86/36/171108636.db2.gz XYVCFEDFMLOASQ-UHFFFAOYSA-N -1 0 126.155 1.261 50 0 in-vitro ADAARM O=C([O-])C(F)(F)C1CC1 107268248 171108795 /nfs/dbraw/zinc/10/87/95/171108795.db2.gz ACYULLZJZXDWRB-UHFFFAOYSA-N -1 0 136.097 1.116 50 0 ADAARM O=C([O-])c1ncnc2ccsc12 72193722 171109241 /nfs/dbraw/zinc/10/92/41/171109241.db2.gz BJQGKUGRDUXGKB-UHFFFAOYSA-N -1 0 180.188 1.390 50 0 in-vitro ADAARM O=C([O-])C(F)(F)[C@@H](F)C(F)(F)F 72265725 171111045 /nfs/dbraw/zinc/11/10/45/171111045.db2.gz AZLUIEGTKBIKSG-PVQJCKRUSA-N -1 0 196.046 1.607 50 0 in-vitro ADAARM O=C([O-])C(F)(F)[C@H](F)C(F)(F)F 72265724 171111089 /nfs/dbraw/zinc/11/10/89/171111089.db2.gz AZLUIEGTKBIKSG-SFOWXEAESA-N -1 0 196.046 1.607 50 0 in-vitro ADAARM O=C([O-])c1ncnc2ccccc12 73734285 171111520 /nfs/dbraw/zinc/11/15/20/171111520.db2.gz UGTWMWCZTAKZGE-UHFFFAOYSA-N -1 0 174.159 1.328 50 0 ADAARM O=C([O-])c1nccnc1C(F)(F)F 73632048 171111555 /nfs/dbraw/zinc/11/15/55/171111555.db2.gz ZHOIMHWVXJSOBX-UHFFFAOYSA-N -1 0 192.096 1.194 50 0 in-vitro ADAARM O=C([O-])C(F)=C1CCCC1 74942439 171111648 /nfs/dbraw/zinc/11/16/48/171111648.db2.gz FEJYQWCCMCHIRO-UHFFFAOYSA-N -1 0 144.145 1.869 50 0 in-vitro ADAARM O=C([O-])c1ccc2cccnn12 73733747 171111829 /nfs/dbraw/zinc/11/18/29/171111829.db2.gz ZUDMJBKRAYBLAN-UHFFFAOYSA-N -1 0 162.148 1.033 50 0 in-vitro ADAARM O=C([O-])c1ncc(C2CC2)o1 74343221 171112100 /nfs/dbraw/zinc/11/21/00/171112100.db2.gz HUBYQSMDRJUCEH-UHFFFAOYSA-N -1 0 153.137 1.250 50 0 ADAARM CC(C)c1ccnc(CC(=O)[O-])c1 74305296 171112129 /nfs/dbraw/zinc/11/21/29/171112129.db2.gz UZCQOIALCLOQNU-UHFFFAOYSA-N -1 0 179.219 1.832 50 0 ADAARM O=C([O-])c1cccnc1-n1cccc1 74278365 171112137 /nfs/dbraw/zinc/11/21/37/171112137.db2.gz WXGKLCQDTPOXRE-UHFFFAOYSA-N -1 0 188.186 1.571 50 0 in-vitro ADAARM O=Cc1ccc(CC(=O)[O-])cc1 75545961 171112960 /nfs/dbraw/zinc/11/29/60/171112960.db2.gz AGPZPJHWVWZCMG-UHFFFAOYSA-N -1 0 164.160 1.126 50 0 in-vitro ADAARM CO[C@@H](C(=O)[O-])c1ccccc1O 75575843 171113748 /nfs/dbraw/zinc/11/37/48/171113748.db2.gz MMBRQEDFVLANNZ-MRVPVSSYSA-N -1 0 182.175 1.164 50 0 in-vitro ADAARM CC(C)=C(F)C(=O)[O-] 75612475 171114339 /nfs/dbraw/zinc/11/43/39/171114339.db2.gz RHPSOCYWHMIVLQ-UHFFFAOYSA-N -1 0 118.107 1.334 50 0 in-vitro ADAARM O=C([O-])c1ncc(F)cc1Cl 75761046 171114551 /nfs/dbraw/zinc/11/45/51/171114551.db2.gz PMWKRMOTCCVYFQ-UHFFFAOYSA-N -1 0 175.546 1.572 50 0 in-vitro ADAARM O=C([O-])c1ocnc1C1CC1 75600594 171114613 /nfs/dbraw/zinc/11/46/13/171114613.db2.gz YRBSRELYCRKVTD-UHFFFAOYSA-N -1 0 153.137 1.250 50 0 in-vitro ADAARM CN(C)c1ccc(C(=O)[O-])c(F)c1 75852041 171115011 /nfs/dbraw/zinc/11/50/11/171115011.db2.gz KJGTURFYFFKUDK-UHFFFAOYSA-N -1 0 183.182 1.590 50 0 ADAARM O=C([O-])c1ccc2c(c1)OCCN2 75835135 171115055 /nfs/dbraw/zinc/11/50/55/171115055.db2.gz YCTDKGFOTACSHZ-UHFFFAOYSA-N -1 0 179.175 1.189 50 0 in-vitro ADAARM O=C([O-])c1nc2ccncc2s1 75852057 171115079 /nfs/dbraw/zinc/11/50/79/171115079.db2.gz HNHHPCKKEOPKNX-UHFFFAOYSA-N -1 0 180.188 1.390 50 0 in-vitro ADAARM O=C([O-])c1nc2c(O)cccc2s1 75852074 171115137 /nfs/dbraw/zinc/11/51/37/171115137.db2.gz GZOCLTNXCHWKNY-UHFFFAOYSA-N -1 0 195.199 1.700 50 0 ADAARM O=c1[n-]cnc(C(F)(F)F)c1Cl 75891141 171115574 /nfs/dbraw/zinc/11/55/74/171115574.db2.gz RYYUZNDUQQINCS-UHFFFAOYSA-N -1 0 198.531 1.854 50 0 ADAARM O=C([O-])[C@@]12CCCC[C@@H]1C2 76574184 171117056 /nfs/dbraw/zinc/11/70/56/171117056.db2.gz WAKHDNBPGJZLGE-HTRCEHHLSA-N -1 0 140.182 1.651 50 0 in-vitro ADAARM O=C([O-])[C@]12CCCC[C@H]1C2 76574180 171117478 /nfs/dbraw/zinc/11/74/78/171117478.db2.gz WAKHDNBPGJZLGE-XPUUQOCRSA-N -1 0 140.182 1.651 50 0 in-vitro ADAARM O=C([O-])C1(c2ccccc2)COC1 76602457 171118632 /nfs/dbraw/zinc/11/86/32/171118632.db2.gz WOMJGOIQQFWNKL-UHFFFAOYSA-N -1 0 178.187 1.039 50 0 in-vitro ADAARM O=C([O-])C1(c2cccc(F)c2)COC1 76636760 171119553 /nfs/dbraw/zinc/11/95/53/171119553.db2.gz YBHGVJBNBLKZGB-UHFFFAOYSA-N -1 0 196.177 1.178 50 0 ADAARM O=C([O-])C1(c2ccc(F)cc2)COC1 76636762 171119613 /nfs/dbraw/zinc/11/96/13/171119613.db2.gz SNRWYJJNIIPGDM-UHFFFAOYSA-N -1 0 196.177 1.178 50 0 ADAARM O=C([O-])c1ncc(Cl)s1 78676078 171120129 /nfs/dbraw/zinc/12/01/29/171120129.db2.gz JZFTYFVKMBSMFP-UHFFFAOYSA-N -1 0 163.585 1.495 50 0 in-vitro ADAARM O=C([O-])c1ncc(C(F)(F)F)cn1 77012170 171120391 /nfs/dbraw/zinc/12/03/91/171120391.db2.gz DMTVPKVFQQWGID-UHFFFAOYSA-N -1 0 192.096 1.194 50 0 ADAARM O=C([O-])c1cccc2c1OCCN2 77037416 171120607 /nfs/dbraw/zinc/12/06/07/171120607.db2.gz NIKDSBLTDYBAGO-UHFFFAOYSA-N -1 0 179.175 1.189 50 0 ADAARM O=C([O-])C1(c2cccnc2)CC1 82046522 171120975 /nfs/dbraw/zinc/12/09/75/171120975.db2.gz HYEMICHUSHXQTM-UHFFFAOYSA-N -1 0 163.176 1.198 50 0 in-vitro ADAARM O=C([O-])C1(c2ccncc2)CC1 82046577 171121159 /nfs/dbraw/zinc/12/11/59/171121159.db2.gz UOMKQRSPIYBONY-UHFFFAOYSA-N -1 0 163.176 1.198 50 0 in-vitro ADAARM O=C([O-])c1ncnc(Cl)c1Cl 82048830 171121241 /nfs/dbraw/zinc/12/12/41/171121241.db2.gz MEATVPFVKDQTSD-UHFFFAOYSA-N -1 0 192.989 1.482 50 0 ADAARM O=C([O-])C[C@H]1CSCCS1 82164512 171121851 /nfs/dbraw/zinc/12/18/51/171121851.db2.gz WWBFAEVCVVUDKZ-YFKPBYRVSA-N -1 0 178.278 1.310 50 0 in-vitro ADAARM O=C([O-])C[C@@H]1CSCCS1 82164510 171122012 /nfs/dbraw/zinc/12/20/12/171122012.db2.gz WWBFAEVCVVUDKZ-RXMQYKEDSA-N -1 0 178.278 1.310 50 0 in-vitro ADAARM O=C([O-])c1cccc2c1NCCO2 82397384 171122483 /nfs/dbraw/zinc/12/24/83/171122483.db2.gz PXUXUJPEQCJYIM-UHFFFAOYSA-N -1 0 179.175 1.189 50 0 in-vitro ADAARM O=C([O-])c1nnsc1C1CC1 82401091 171122505 /nfs/dbraw/zinc/12/25/05/171122505.db2.gz DDSNHSMHDHQLHO-UHFFFAOYSA-N -1 0 170.193 1.114 50 0 in-vitro ADAARM O=C([O-])c1ncoc1C(F)(F)F 82396222 171122525 /nfs/dbraw/zinc/12/25/25/171122525.db2.gz XRRZHYACDZYENX-UHFFFAOYSA-N -1 0 181.069 1.392 50 0 in-vitro ADAARM O=C([O-])c1cccc(C2CC2)n1 82404690 171122540 /nfs/dbraw/zinc/12/25/40/171122540.db2.gz IBQDXBQQWQLBAD-UHFFFAOYSA-N -1 0 163.176 1.657 50 0 in-vitro ADAARM O=C([O-])c1nccc2cccnc12 82399536 171122548 /nfs/dbraw/zinc/12/25/48/171122548.db2.gz ZCJYCEANCAHRKR-UHFFFAOYSA-N -1 0 174.159 1.328 50 0 ADAARM O=C([O-])Cc1c[nH]c2cnccc12 82398910 171122627 /nfs/dbraw/zinc/12/26/27/171122627.db2.gz JJXPFZJGXCHNDI-UHFFFAOYSA-N -1 0 176.175 1.190 50 0 in-vitro ADAARM O=C([O-])CC1(C(F)(F)F)CC1 82402277 171122679 /nfs/dbraw/zinc/12/26/79/171122679.db2.gz JWVHOPCZDUVEAV-UHFFFAOYSA-N -1 0 168.114 1.804 50 0 in-vitro ADAARM CC(C)c1cn(C)c(C(=O)[O-])n1 82402149 171122750 /nfs/dbraw/zinc/12/27/50/171122750.db2.gz GYMZCPSTHVBVIK-UHFFFAOYSA-N -1 0 168.196 1.242 50 0 ADAARM O=C([O-])c1occc1Cl 82408920 171123164 /nfs/dbraw/zinc/12/31/64/171123164.db2.gz ZVMWPHWOEUYUKT-UHFFFAOYSA-N -1 0 146.529 1.631 50 0 in-vitro ADAARM O=C([O-])c1[nH]ccc1C1CC1 82408232 171123165 /nfs/dbraw/zinc/12/31/65/171123165.db2.gz UEUCKYAPXLSACG-UHFFFAOYSA-N -1 0 151.165 1.590 50 0 ADAARM O=C([O-])c1ccc2cc[nH]c(=O)c2c1 82767311 171124533 /nfs/dbraw/zinc/12/45/33/171124533.db2.gz POVYCMYIJRLRGP-UHFFFAOYSA-N -1 0 189.170 1.226 50 0 in-vitro ADAARM O=C([O-])c1cccc2cnsc12 82871086 171125871 /nfs/dbraw/zinc/12/58/71/171125871.db2.gz VVUDWXMKSIIWHQ-UHFFFAOYSA-N -1 0 179.200 1.995 50 0 ADAARM O=C([O-])C1(C2CCOCC2)CC1 82854974 171126030 /nfs/dbraw/zinc/12/60/30/171126030.db2.gz SRYVPEYICKYUPP-UHFFFAOYSA-N -1 0 170.208 1.278 50 0 ADAARM O=C([O-])c1cccc2scnc12 82871087 171126069 /nfs/dbraw/zinc/12/60/69/171126069.db2.gz XBFRQODQXBMILB-UHFFFAOYSA-N -1 0 179.200 1.995 50 0 in-vitro ADAARM O=C([O-])c1ccc2cnsc2c1 82871084 171126227 /nfs/dbraw/zinc/12/62/27/171126227.db2.gz LDZASEWVKCRYOE-UHFFFAOYSA-N -1 0 179.200 1.995 50 0 ADAARM O=C([O-])C1(C2CC2)CCOCC1 82854975 171126387 /nfs/dbraw/zinc/12/63/87/171126387.db2.gz UXBGITNBLFSMPT-UHFFFAOYSA-N -1 0 170.208 1.278 50 0 in-vitro ADAARM O=C([O-])c1ccc2c(c1)OCCC2 82870126 171126426 /nfs/dbraw/zinc/12/64/26/171126426.db2.gz PMBKBKXGTAPJGU-UHFFFAOYSA-N -1 0 178.187 1.710 50 0 in-vitro ADAARM Cc1ccnc(C2(C(=O)[O-])CC2)c1 82869373 171126455 /nfs/dbraw/zinc/12/64/55/171126455.db2.gz OGYQISBUFLFPLW-UHFFFAOYSA-N -1 0 177.203 1.506 50 0 ADAARM O=C([O-])C1(c2ccccn2)CCCC1 82889202 171127099 /nfs/dbraw/zinc/12/70/99/171127099.db2.gz GHYGXJZDPBHBSS-UHFFFAOYSA-N -1 0 191.230 1.978 50 0 ADAARM O=C([O-])C1(CC2CC2)CCOCC1 82877037 171127185 /nfs/dbraw/zinc/12/71/85/171127185.db2.gz MEPSKPDZZIECFF-UHFFFAOYSA-N -1 0 184.235 1.668 50 0 ADAARM C[S@@](=O)c1ccc(CC(=O)[O-])cc1 82990783 171128614 /nfs/dbraw/zinc/12/86/14/171128614.db2.gz CBUAZQVVFGAWMC-ZDUSSCGKSA-N -1 0 198.243 1.051 50 0 in-vitro ADAARM COC(=O)c1[nH]c(C)c(C(=O)[O-])c1C 83254813 171128622 /nfs/dbraw/zinc/12/86/22/171128622.db2.gz UGNGWWQMFJZVSA-UHFFFAOYSA-N -1 0 197.190 1.116 50 0 in-vitro ADAARM O=C([O-])c1nnc(C2CC2)s1 83271410 171129539 /nfs/dbraw/zinc/12/95/39/171129539.db2.gz WKVLWBSJOMFRJB-UHFFFAOYSA-N -1 0 170.193 1.114 50 0 ADAARM O=C([O-])C1(c2ccnc(Cl)c2)CC1 83282457 171130752 /nfs/dbraw/zinc/13/07/52/171130752.db2.gz IHNOGJMTHCZPOU-UHFFFAOYSA-N -1 0 197.621 1.851 50 0 in-vitro ADAARM O=C([O-])C1(c2ccc(Cl)nc2)CC1 83282458 171131148 /nfs/dbraw/zinc/13/11/48/171131148.db2.gz ZJNKQXKFPFVZIU-UHFFFAOYSA-N -1 0 197.621 1.851 50 0 in-vitro ADAARM CC(C)(O)C1CCC(C(=O)[O-])CC1 84346979 171131377 /nfs/dbraw/zinc/13/13/77/171131377.db2.gz AVMLEZXKTFPIFG-UHFFFAOYSA-N -1 0 186.251 1.648 50 0 ADAARM O=C([O-])c1ccn2cccc2c1 84304183 171131475 /nfs/dbraw/zinc/13/14/75/171131475.db2.gz MZGOUPQENOEKHJ-UHFFFAOYSA-N -1 0 161.160 1.638 50 0 ADAARM O=C([O-])c1cccn1C(F)F 84888483 171131840 /nfs/dbraw/zinc/13/18/40/171131840.db2.gz HXSZUXJGFSJJNV-UHFFFAOYSA-N -1 0 161.107 1.581 50 0 in-vitro ADAARM CCC1(C(=O)[O-])CCC(O)CC1 84443470 171131876 /nfs/dbraw/zinc/13/18/76/171131876.db2.gz HETLZOWCLHWFER-UHFFFAOYSA-N -1 0 172.224 1.402 50 0 in-vitro ADAARM O=C([O-])c1nc(Cl)cs1 84303713 171131966 /nfs/dbraw/zinc/13/19/66/171131966.db2.gz BOZVLMGZCYCCGY-UHFFFAOYSA-N -1 0 163.585 1.495 50 0 in-vitro ADAARM O=C([O-])C1(Oc2ccc(F)cc2)CC1 85392346 171132326 /nfs/dbraw/zinc/13/23/26/171132326.db2.gz JIFRXJWQLPSQGG-UHFFFAOYSA-N -1 0 196.177 1.822 50 0 ADAARM O=C([O-])C1(Oc2ccccc2F)CC1 85392342 171132369 /nfs/dbraw/zinc/13/23/69/171132369.db2.gz FWDPMQNMDHRTTM-UHFFFAOYSA-N -1 0 196.177 1.822 50 0 in-vitro ADAARM O=C([O-])C1(Cc2cccnc2)CCC1 86350164 171132371 /nfs/dbraw/zinc/13/23/71/171132371.db2.gz LGQZCTATBVWKNL-UHFFFAOYSA-N -1 0 191.230 1.879 50 0 ADAARM O=C([O-])C1(Cc2cccnc2)CC1 86350417 171132404 /nfs/dbraw/zinc/13/24/04/171132404.db2.gz QCSCDIYGIBCQCH-UHFFFAOYSA-N -1 0 177.203 1.489 50 0 in-vitro ADAARM O=C([O-])C1(Cc2ccccn2)CCC1 86341584 171132545 /nfs/dbraw/zinc/13/25/45/171132545.db2.gz XEIAVBNDBNJMSA-UHFFFAOYSA-N -1 0 191.230 1.879 50 0 ADAARM O=C([O-])C1(Oc2ccccc2)CC1 85395019 171132560 /nfs/dbraw/zinc/13/25/60/171132560.db2.gz RBJBRZSEKONGLS-UHFFFAOYSA-N -1 0 178.187 1.683 50 0 ADAARM O=C([O-])C1(Cc2ccncc2)CCC1 86350166 171132616 /nfs/dbraw/zinc/13/26/16/171132616.db2.gz QKGBJWBOCMVEGU-UHFFFAOYSA-N -1 0 191.230 1.879 50 0 ADAARM O=C([O-])C1(CCF)CC1 87776527 171132920 /nfs/dbraw/zinc/13/29/20/171132920.db2.gz SPIRZTILNURCMJ-UHFFFAOYSA-N -1 0 132.134 1.211 50 0 in-vitro ADAARM O=C([O-])C(F)(F)C1CCOCC1 88248380 171133322 /nfs/dbraw/zinc/13/33/22/171133322.db2.gz KSQYYBYUWBXIBC-UHFFFAOYSA-N -1 0 180.150 1.133 50 0 in-vitro ADAARM O=C([O-])c1ccc2cc(O)cnc2c1 88189804 171133373 /nfs/dbraw/zinc/13/33/73/171133373.db2.gz XAZKEPMGJUSGOW-UHFFFAOYSA-N -1 0 189.170 1.639 50 0 ADAARM COc1ccc2c(C(=O)[O-])noc2c1 90412954 171133680 /nfs/dbraw/zinc/13/36/80/171133680.db2.gz CFAGLVIVPXRGPT-UHFFFAOYSA-N -1 0 193.158 1.535 50 0 in-vitro ADAARM O=C([O-])c1ncc(F)c2cc[nH]c12 89213115 171133758 /nfs/dbraw/zinc/13/37/58/171133758.db2.gz AHEQRMPFYRBTMO-UHFFFAOYSA-N -1 0 180.138 1.400 50 0 in-vitro ADAARM [O-]c1c(Cl)ccc(O)c1F 90411222 171133821 /nfs/dbraw/zinc/13/38/21/171133821.db2.gz MJFCQXFVQKSWHY-UHFFFAOYSA-N -1 0 162.547 1.890 50 0 ADAARM O=C([O-])c1ccc2ncsc2n1 89229864 171133887 /nfs/dbraw/zinc/13/38/87/171133887.db2.gz QAVZYXJEQFVQRY-UHFFFAOYSA-N -1 0 180.188 1.390 50 0 in-vitro ADAARM CC(=O)OCC(C)(C)CC(=O)[O-] 90225708 171133925 /nfs/dbraw/zinc/13/39/25/171133925.db2.gz KJGAZHUZJBNGGJ-UHFFFAOYSA-N -1 0 174.196 1.050 50 0 ADAARM O=C([O-])C=C1CCSCC1 90225717 171134086 /nfs/dbraw/zinc/13/40/86/171134086.db2.gz XNMLQSZVPYRADT-UHFFFAOYSA-N -1 0 158.222 1.524 50 0 ADAARM O=C([O-])Cc1c(F)cncc1Cl 90225795 171134120 /nfs/dbraw/zinc/13/41/20/171134120.db2.gz FLUPBSHHXAQWEP-UHFFFAOYSA-N -1 0 189.573 1.501 50 0 in-vitro ADAARM O=C([O-])c1ccnc(C(F)F)c1 91252429 171134376 /nfs/dbraw/zinc/13/43/76/171134376.db2.gz XBLKYGVQHXXTDM-UHFFFAOYSA-N -1 0 173.118 1.717 50 0 in-vitro ADAARM O=C([O-])Cc1ccc(C2CC2)cn1 91362153 171134472 /nfs/dbraw/zinc/13/44/72/171134472.db2.gz VOUJQDKBSFYLTL-UHFFFAOYSA-N -1 0 177.203 1.586 50 0 in-vitro ADAARM O=C([O-])c1ncccc1C1CC1 91365476 171134611 /nfs/dbraw/zinc/13/46/11/171134611.db2.gz LRHWMCDZEISUCQ-UHFFFAOYSA-N -1 0 163.176 1.657 50 0 ADAARM O=C([O-])c1ccnc(OC(F)F)c1 91362282 171134779 /nfs/dbraw/zinc/13/47/79/171134779.db2.gz UZXZLODCGSAFNJ-UHFFFAOYSA-N -1 0 189.117 1.381 50 0 in-vitro ADAARM O=Cc1ccc(C(=O)[O-])cc1F 90669240 171134839 /nfs/dbraw/zinc/13/48/39/171134839.db2.gz GJJKOIYVMNOZSD-UHFFFAOYSA-N -1 0 168.123 1.336 50 0 in-vitro ADAARM [O-]c1ccc(Cl)nc1F 95093193 171135861 /nfs/dbraw/zinc/13/58/61/171135861.db2.gz BIMOKDIOLXSHOZ-UHFFFAOYSA-N -1 0 147.536 1.580 50 0 in-vitro ADAARM O=C([O-])c1cccnc1C(F)F 95097666 171136064 /nfs/dbraw/zinc/13/60/64/171136064.db2.gz MWRJZXKVDQJAQU-UHFFFAOYSA-N -1 0 173.118 1.717 50 0 in-vitro ADAARM S=c1[nH]nc(-c2ccccn2)[nH]1 95551762 171136107 /nfs/dbraw/zinc/13/61/07/171136107.db2.gz KQELXNGDFDVDMQ-UHFFFAOYSA-N -1 0 178.220 1.155 50 0 in-vitro ADAARM O=C([O-])c1ccc2c(c1O)CCCC2 95348352 171136122 /nfs/dbraw/zinc/13/61/22/171136122.db2.gz NLVBCDOAWYJCLV-UHFFFAOYSA-N -1 0 192.214 1.969 50 0 in-vitro ADAARM O=C([O-])c1cccnc1C1CC1 95348151 171136238 /nfs/dbraw/zinc/13/62/38/171136238.db2.gz ZEJNYZWEQWPWOJ-UHFFFAOYSA-N -1 0 163.176 1.657 50 0 in-vitro ADAARM O=C([O-])c1nccnc1C(F)F 95097668 171136274 /nfs/dbraw/zinc/13/62/74/171136274.db2.gz SGYVAKLKRGJAOT-UHFFFAOYSA-N -1 0 174.106 1.112 50 0 ADAARM O=C([O-])C[C@H]1C[C@@H]2C=C[C@H]1C2 95100129 171136334 /nfs/dbraw/zinc/13/63/34/171136334.db2.gz HRVGJQMCNYJEHM-GJMOJQLCSA-N -1 0 152.193 1.673 50 0 ADAARM O=C([O-])c1ncccc1C(F)F 95097670 171136385 /nfs/dbraw/zinc/13/63/85/171136385.db2.gz YSKFTQKVLHFVKA-UHFFFAOYSA-N -1 0 173.118 1.717 50 0 ADAARM O=C([O-])c1n[nH]c2cnc(Cl)cc12 95642686 171136809 /nfs/dbraw/zinc/13/68/09/171136809.db2.gz NDKDFVSFMVATOK-UHFFFAOYSA-N -1 0 197.581 1.310 50 0 ADAARM O=C([O-])c1nccc(Cl)c1F 95611716 171136820 /nfs/dbraw/zinc/13/68/20/171136820.db2.gz LNKODIBGKHYUKU-UHFFFAOYSA-N -1 0 175.546 1.572 50 0 in-vitro ADAARM O=C([O-])c1ccccc1OC1CC1 95713522 171137635 /nfs/dbraw/zinc/13/76/35/171137635.db2.gz HJBBRHYDVCVOEF-UHFFFAOYSA-N -1 0 178.187 1.926 50 0 in-vitro ADAARM O=C([O-])CC1CC(F)(F)C1 95742753 171138475 /nfs/dbraw/zinc/13/84/75/171138475.db2.gz WLOWIPYSYJEWHB-UHFFFAOYSA-N -1 0 150.124 1.506 50 0 in-vitro ADAARM O=C([O-])c1cccc(C(F)F)n1 95763670 171138880 /nfs/dbraw/zinc/13/88/80/171138880.db2.gz CQOXJYFTHXMTNS-UHFFFAOYSA-N -1 0 173.118 1.717 50 0 ADAARM O=C([O-])c1occ2c1CCOC2 95883915 171139542 /nfs/dbraw/zinc/13/95/42/171139542.db2.gz VNRIWUGFSOGKTL-UHFFFAOYSA-N -1 0 168.148 1.051 50 0 in-vitro ADAARM O=C([O-])c1occ2c1CCCC2 95883913 171139773 /nfs/dbraw/zinc/13/97/73/171139773.db2.gz ODGGJWVYOCBJTB-UHFFFAOYSA-N -1 0 166.176 1.857 50 0 in-vitro ADAARM CO[C@@H](C(=O)[O-])c1ccc(O)cc1 95829381 171139776 /nfs/dbraw/zinc/13/97/76/171139776.db2.gz UHWCKIPLXDQZMD-MRVPVSSYSA-N -1 0 182.175 1.164 50 0 in-vitro ADAARM O=C([O-])C1(F)CCCC1 95879193 171139832 /nfs/dbraw/zinc/13/98/32/171139832.db2.gz LWWXIFDDFXCLPS-UHFFFAOYSA-N -1 0 132.134 1.353 50 0 in-vitro ADAARM O=C([O-])c1occ2c1CCC2 95883912 171139958 /nfs/dbraw/zinc/13/99/58/171139958.db2.gz UIKXPQHSUCBEDS-UHFFFAOYSA-N -1 0 152.149 1.467 50 0 in-vitro ADAARM O=C([O-])c1nnc2c(Cl)cccn12 95863147 171140002 /nfs/dbraw/zinc/14/00/02/171140002.db2.gz GYWXVFKDBCHREY-UHFFFAOYSA-N -1 0 197.581 1.081 50 0 ADAARM O=C([O-])c1ccnc(-c2ncc[nH]2)c1 95883481 171140096 /nfs/dbraw/zinc/14/00/96/171140096.db2.gz KPDBDXNKTLXUOY-UHFFFAOYSA-N -1 0 189.174 1.170 50 0 ADAARM O=C1CCc2cc(C(=O)[O-])ccc2N1 95932929 171140581 /nfs/dbraw/zinc/14/05/81/171140581.db2.gz DUFYYKGNRAMGNG-UHFFFAOYSA-N -1 0 191.186 1.919 50 0 in-vitro ADAARM O=C([O-])c1[nH]oc2cccc(=O)c1-2 95935618 171140741 /nfs/dbraw/zinc/14/07/41/171140741.db2.gz ZDEFLZLIUMEXOE-UHFFFAOYSA-N -1 0 179.131 1.232 50 0 ADAARM O=C([O-])[C@]12CC[C@H](O1)c1ccccc12 96029566 171140931 /nfs/dbraw/zinc/14/09/31/171140931.db2.gz ZRBQIRRMWRKZTO-GXSJLCMTSA-N -1 0 190.198 1.832 50 0 in-vitro ADAARM O=Cc1cccc(C(=O)[O-])c1Cl 96034651 171141148 /nfs/dbraw/zinc/14/11/48/171141148.db2.gz JXFUQVJNPIAUTP-UHFFFAOYSA-N -1 0 184.578 1.851 50 0 in-vitro ADAARM O=C([O-])c1cccnc1OC(F)F 96029490 171141342 /nfs/dbraw/zinc/14/13/42/171141342.db2.gz XJFYNJWXMFHBGO-UHFFFAOYSA-N -1 0 189.117 1.381 50 0 in-vitro ADAARM C[S@@](=O)c1ccccc1CC(=O)[O-] 96034586 171141365 /nfs/dbraw/zinc/14/13/65/171141365.db2.gz SDVMHTJFIXENIU-ZDUSSCGKSA-N -1 0 198.243 1.051 50 0 in-vitro ADAARM O=C([O-])[C@@]12CC[C@@H](O1)c1ccccc12 96029567 171141371 /nfs/dbraw/zinc/14/13/71/171141371.db2.gz ZRBQIRRMWRKZTO-KOLCDFICSA-N -1 0 190.198 1.832 50 0 ADAARM O=C([O-])C(=O)C(Cl)(Cl)Cl 98090584 171142376 /nfs/dbraw/zinc/14/23/76/171142376.db2.gz FCVVMWCTXQMCQC-UHFFFAOYSA-N -1 0 191.397 1.010 50 0 ADAARM O=C([O-])C(F)(F)c1nccs1 98095461 171142524 /nfs/dbraw/zinc/14/25/24/171142524.db2.gz VRUGPSWWDUJJGH-UHFFFAOYSA-N -1 0 179.147 1.320 50 0 in-vitro ADAARM O=C([O-])C1(c2ccccc2O)CC1 98095391 171142648 /nfs/dbraw/zinc/14/26/48/171142648.db2.gz WEMDSNKKGGWRNS-UHFFFAOYSA-N -1 0 178.187 1.508 50 0 ADAARM O=C([O-])C1(OCc2ccccc2)CC1 98095451 171142708 /nfs/dbraw/zinc/14/27/08/171142708.db2.gz FTUWSHSEDSWQDP-UHFFFAOYSA-N -1 0 192.214 1.820 50 0 in-vitro ADAARM O=C([O-])CC(F)(F)C(F)(F)F 17414727 171142718 /nfs/dbraw/zinc/14/27/18/171142718.db2.gz UVLNQGHDUGHTGV-UHFFFAOYSA-N -1 0 178.056 1.659 50 0 in-vitro ADAARM O=C([O-])c1cccc2nscc12 98180772 171142963 /nfs/dbraw/zinc/14/29/63/171142963.db2.gz YAFYLKLDOSWFAI-UHFFFAOYSA-N -1 0 179.200 1.995 50 0 in-vitro ADAARM [O-]c1ccc(F)nc1Br 98181696 171143006 /nfs/dbraw/zinc/14/30/06/171143006.db2.gz DRIUDLUPZZLSBP-UHFFFAOYSA-N -1 0 191.987 1.689 50 0 in-vitro ADAARM O=C([O-])c1ncccc1N1CCCC1 98213915 171143017 /nfs/dbraw/zinc/14/30/17/171143017.db2.gz BGWXXSJYZFLLAB-UHFFFAOYSA-N -1 0 192.218 1.380 50 0 ADAARM COC(=O)[C@H]1CC[C@H](C(=O)[O-])CC1 100006140 171143185 /nfs/dbraw/zinc/14/31/85/171143185.db2.gz ZQJNPHCQABYENK-KNVOCYPGSA-N -1 0 186.207 1.050 50 0 in-vitro ADAARM COC(=O)[C@H]1CC[C@@H](C(=O)[O-])CC1 100025311 171143311 /nfs/dbraw/zinc/14/33/11/171143311.db2.gz ZQJNPHCQABYENK-LJGSYFOKSA-N -1 0 186.207 1.050 50 0 in-vitro ADAARM O=C1C=C([O-])CC2(CCOCC2)C1 100033332 171143419 /nfs/dbraw/zinc/14/34/19/171143419.db2.gz OUGJIWKLAIOBCQ-UHFFFAOYSA-N -1 0 182.219 1.105 50 0 in-vitro ADAARM O=C1C=C([O-])CC2(CCCC2)C1 100174292 171144124 /nfs/dbraw/zinc/14/41/24/171144124.db2.gz OSKDRFHEYJSVBB-UHFFFAOYSA-N -1 0 166.220 1.869 50 0 ADAARM O=C1C=C([O-])C2(CCCCC2)O1 101704904 171145743 /nfs/dbraw/zinc/14/57/43/171145743.db2.gz LQDMEYONSYGNMJ-UHFFFAOYSA-N -1 0 168.192 1.688 50 0 ADAARM C[C@H]1CC[C@@H](C(=O)[O-])CC1 104693034 171147918 /nfs/dbraw/zinc/14/79/18/171147918.db2.gz QTDXSEZXAPHVBI-LJGSYFOKSA-N -1 0 142.198 1.897 50 0 in-vitro ADAARM O=C([O-])[C@@H]1[C@H]2CCC[C@H]21 104700044 171148024 /nfs/dbraw/zinc/14/80/24/171148024.db2.gz KPNFHMCCBRGOKU-FMCRUOTFSA-N -1 0 126.155 1.117 50 0 ADAARM O=C([O-])C[C@@H]1CC[C@H]2C[C@@H]12 104726186 171148128 /nfs/dbraw/zinc/14/81/28/171148128.db2.gz GNNCMDYYBLMWKB-LYFYHCNISA-N -1 0 140.182 1.507 50 0 in-vitro ADAARM O=C([O-])CC12CC(C1)C2 104697249 171148154 /nfs/dbraw/zinc/14/81/54/171148154.db2.gz ZXUMFNBFVORNQL-UHFFFAOYSA-N -1 0 126.155 1.261 50 0 in-vitro ADAARM O=C([O-])[C@@H]1[C@H]2CCCC[C@H]21 104701875 171148208 /nfs/dbraw/zinc/14/82/08/171148208.db2.gz PNTAWGJKWLLAAW-ZMONIFLSSA-N -1 0 140.182 1.507 50 0 in-vitro ADAARM O=C([O-])c1nnc2cccc(Cl)n12 107320591 171149943 /nfs/dbraw/zinc/14/99/43/171149943.db2.gz WTUUJMKKINIYIF-UHFFFAOYSA-N -1 0 197.581 1.081 50 0 ADAARM O=C([O-])c1ncc2cc(Cl)ccn12 107318465 171149945 /nfs/dbraw/zinc/14/99/45/171149945.db2.gz OJRDQXSCULBCPK-UHFFFAOYSA-N -1 0 196.593 1.686 50 0 ADAARM O=C([O-])C1(C(F)F)CC1 107267942 171150071 /nfs/dbraw/zinc/15/00/71/171150071.db2.gz WVZJZPVSPHHGPJ-UHFFFAOYSA-N -1 0 136.097 1.116 50 0 in-vitro ADAARM O=C([O-])C(F)(F)Cc1ccccc1 107274607 171150165 /nfs/dbraw/zinc/15/01/65/171150165.db2.gz WHXXGJROBAJWOW-UHFFFAOYSA-N -1 0 186.157 1.949 50 0 in-vitro ADAARM O=C([O-])[C@]1(F)CCCC=C1F 110916191 171153427 /nfs/dbraw/zinc/15/34/27/171153427.db2.gz ZQWFJWHCESINQJ-ZETCQYMHSA-N -1 0 162.135 1.817 50 0 ADAARM O=C([O-])[C@@]1(F)CCCC=C1F 110916186 171153686 /nfs/dbraw/zinc/15/36/86/171153686.db2.gz ZQWFJWHCESINQJ-SSDOTTSWSA-N -1 0 162.135 1.817 50 0 ADAARM O=C([O-])C1(Nc2ccccc2)CC1 143772888 171153781 /nfs/dbraw/zinc/15/37/81/171153781.db2.gz PEQKOXWTSSMZHA-UHFFFAOYSA-N -1 0 177.203 1.716 50 0 ADAARM O=C([O-])[C@@]1(F)CCCCC1(F)F 110916177 171153782 /nfs/dbraw/zinc/15/37/82/171153782.db2.gz JYFQSOQHJWRRMS-LURJTMIESA-N -1 0 182.141 1.989 50 0 in-vitro ADAARM O=C([O-])[C@]1(F)CCCCC1(F)F 110916181 171153790 /nfs/dbraw/zinc/15/37/90/171153790.db2.gz JYFQSOQHJWRRMS-ZCFIWIBFSA-N -1 0 182.141 1.989 50 0 in-vitro ADAARM O=C([O-])c1cccc2cc(O)cnc12 113673473 171154552 /nfs/dbraw/zinc/15/45/52/171154552.db2.gz HOVFZWMFCBLANH-UHFFFAOYSA-N -1 0 189.170 1.639 50 0 ADAARM O=C([O-])c1cccc2cnncc12 116617849 171155404 /nfs/dbraw/zinc/15/54/04/171155404.db2.gz MRCVKQSGAPVWAB-UHFFFAOYSA-N -1 0 174.159 1.328 50 0 in-vitro ADAARM COC(=O)C1=C([O-])c2ccoc2CC1 117884901 171155545 /nfs/dbraw/zinc/15/55/45/171155545.db2.gz DEIFTKOOBRKBBF-ZETCQYMHSA-N -1 0 194.186 1.198 50 0 in-vitro ADAARM COC(=O)C1=C([O-])c2ccoc2CC1 117884899 171155933 /nfs/dbraw/zinc/15/59/33/171155933.db2.gz DEIFTKOOBRKBBF-SSDOTTSWSA-N -1 0 194.186 1.198 50 0 in-vitro ADAARM O=C([O-])Cc1cc(C2CC2)ccn1 238621047 171156468 /nfs/dbraw/zinc/15/64/68/171156468.db2.gz DMIJRXWZIREWQW-UHFFFAOYSA-N -1 0 177.203 1.586 50 0 ADAARM CC1(C(O)=CC(=O)C(F)F)CC1 124319163 171156639 /nfs/dbraw/zinc/15/66/39/171156639.db2.gz YXIDGJQMZBDJPH-UHFFFAOYSA-N -1 0 176.162 1.580 50 0 in-vitro ADAARM CC(C)c1ccnn1CC(=O)[O-] 238172605 171156844 /nfs/dbraw/zinc/15/68/44/171156844.db2.gz AFWFYJQBBNHJOV-UHFFFAOYSA-N -1 0 168.196 1.091 50 0 ADAARM O=C1C=C([O-])N1c1ccccc1 83985 171159217 /nfs/dbraw/zinc/15/92/17/171159217.db2.gz GHCHSMARGVLKAW-UHFFFAOYSA-N -1 0 161.160 1.433 50 0 ADAARM O=C([O-])c1n[nH]cc1-c1ccccc1 5479718 171161466 /nfs/dbraw/zinc/16/14/66/171161466.db2.gz LVFUUWLMDUOBLC-UHFFFAOYSA-N -1 0 188.186 1.775 50 0 ADAARM O=C([O-])[C@@]1(Cl)C[C@H]2C=C[C@@H]1C2 1664365 171161639 /nfs/dbraw/zinc/16/16/39/171161639.db2.gz BVPVSEUOWYGHBO-SHYZEUOFSA-N -1 0 172.611 1.645 50 0 ADAARM O=C([O-])Cc1cc2ccccc2cn1 35569632 171161854 /nfs/dbraw/zinc/16/18/54/171161854.db2.gz FBDXNIMSTUCEIF-UHFFFAOYSA-N -1 0 187.198 1.862 50 0 ADAARM O=C([O-])Cc1c[nH]c2cccc(O)c12 3882078 171162096 /nfs/dbraw/zinc/16/20/96/171162096.db2.gz IGOSTOCJEXIQIA-UHFFFAOYSA-N -1 0 191.186 1.501 50 0 biogenic ADAARM O=C([O-])C(=O)Cc1ccccc1 100066397 171162358 /nfs/dbraw/zinc/16/23/58/171162358.db2.gz DEDGUGJNLNLJSR-VURMDHGXSA-N -1 0 164.160 1.670 50 0 endogenous,in-man ADAARM O=C([O-])C(=S)C1CCCC1 103890205 171164319 /nfs/dbraw/zinc/16/43/19/171164319.db2.gz QCNCEIJWVLBRRQ-UHFFFAOYSA-N -1 0 158.222 1.829 50 0 ADAARM CCCCCC(=O)NCCC(=O)[O-] 3683333 171164447 /nfs/dbraw/zinc/16/44/47/171164447.db2.gz JTZLRSLCEFXNLL-UHFFFAOYSA-N -1 0 187.239 1.158 50 0 ADAARM O=C([O-])C(=O)Cc1ccc(F)cc1 103852617 171164494 /nfs/dbraw/zinc/16/44/94/171164494.db2.gz SOBWLKLZARZQOX-YVMONPNESA-N -1 0 182.150 1.809 50 0 ADAARM O=C([O-])c1ccc2c(c1)C(=O)OC2 166124312 171164638 /nfs/dbraw/zinc/16/46/38/171164638.db2.gz VUBKPUVOSWVXMI-UHFFFAOYSA-N -1 0 178.143 1.055 50 0 ADAARM Cc1ccccc1N(C=O)CC(=O)[O-] 6207918 171164794 /nfs/dbraw/zinc/16/47/94/171164794.db2.gz WDBUEVQMFGRABC-UHFFFAOYSA-N -1 0 193.202 1.042 50 0 ADAARM O=C([O-])c1ccc2cccn2c1 39081546 171165576 /nfs/dbraw/zinc/16/55/76/171165576.db2.gz JOVCSPPLSDQUOO-UHFFFAOYSA-N -1 0 161.160 1.638 50 0 ADAARM O=C([O-])c1ncc2sccn12 39058680 171165607 /nfs/dbraw/zinc/16/56/07/171165607.db2.gz KXYFJHJOFVHJCM-UHFFFAOYSA-N -1 0 168.177 1.094 50 0 in-vitro ADAARM C[Si](C)(C)CCCS(=O)(=O)[O-] 169748302 171165760 /nfs/dbraw/zinc/16/57/60/171165760.db2.gz TVZRAEYQIKYCPH-UHFFFAOYSA-N -1 0 196.344 1.603 50 0 in-vitro ADAARM O=Cc1cccc(F)c1C(=O)[O-] 169795955 171166003 /nfs/dbraw/zinc/16/60/03/171166003.db2.gz UUESLKYWZWGMBV-UHFFFAOYSA-N -1 0 168.123 1.336 50 0 ADAARM O=C([O-])c1cccc(-c2ccc[nH]2)n1 169794970 171166023 /nfs/dbraw/zinc/16/60/23/171166023.db2.gz OEZATHYFIFKKCW-UHFFFAOYSA-N -1 0 188.186 1.775 50 0 ADAARM C[Si](C)(C)CCS(=O)(=O)[O-] 170156970 171166081 /nfs/dbraw/zinc/16/60/81/171166081.db2.gz QNRAYQONDVKDET-UHFFFAOYSA-N -1 0 182.317 1.212 50 0 ADAARM C[Si](C)(C)CC(=O)[O-] 169746896 171166159 /nfs/dbraw/zinc/16/61/59/171166159.db2.gz JDMMZVAKMAONFU-UHFFFAOYSA-N -1 0 132.235 1.409 50 0 ADAARM O=C([O-])CC1C[C@@H]2CC[C@H](C1)O2 169797384 171166241 /nfs/dbraw/zinc/16/62/41/171166241.db2.gz RQDYJUMHTIAJPD-IEESLHIDSA-N -1 0 170.208 1.419 50 0 ADAARM O=C([O-])CC(=O)CCc1ccccc1 13548451 171166876 /nfs/dbraw/zinc/16/68/76/171166876.db2.gz MTSYUWNVCAQHSK-UHFFFAOYSA-N -1 0 192.214 1.663 50 0 ADAARM O=C([O-])c1ncn2cc(Cl)ccc12 107318099 171167539 /nfs/dbraw/zinc/16/75/39/171167539.db2.gz XWWGZHDRRZQJAL-UHFFFAOYSA-N -1 0 196.593 1.686 50 0 ADAARM O=C([O-])Cc1c[nH]c2cc(O)ccc12 14455599 171167859 /nfs/dbraw/zinc/16/78/59/171167859.db2.gz TZGSGKKSXSLCAL-UHFFFAOYSA-N -1 0 191.186 1.501 50 0 ADAARM C[Si](C)(C)c1ccc(C(=O)[O-])cc1 195766526 171169979 /nfs/dbraw/zinc/16/99/79/171169979.db2.gz GKAWVRLBRQRXAG-UHFFFAOYSA-N -1 0 194.306 1.930 50 0 ADAARM O=C([O-])C[C@H]1OCc2ccccc21 82397966 171170719 /nfs/dbraw/zinc/17/07/19/171170719.db2.gz KZKFZQZGPQUAKR-SECBINFHSA-N -1 0 178.187 1.733 50 0 ADAARM O=C([O-])c1cccc2c1COCC2 82397964 171170807 /nfs/dbraw/zinc/17/08/07/171170807.db2.gz AZRUZSXNSHVGTE-UHFFFAOYSA-N -1 0 178.187 1.458 50 0 ADAARM O=C([O-])c1nccc2ccncc12 82399537 171170845 /nfs/dbraw/zinc/17/08/45/171170845.db2.gz MQCWAZZXJIMORI-UHFFFAOYSA-N -1 0 174.159 1.328 50 0 ADAARM CC(C)c1cccc(CC(=O)[O-])n1 82397192 171170850 /nfs/dbraw/zinc/17/08/50/171170850.db2.gz GSCKKAKOPQBKFS-UHFFFAOYSA-N -1 0 179.219 1.832 50 0 ADAARM O=C([O-])C[C@@H]1OCc2ccccc21 82397967 171170938 /nfs/dbraw/zinc/17/09/38/171170938.db2.gz KZKFZQZGPQUAKR-VIFPVBQESA-N -1 0 178.187 1.733 50 0 ADAARM O=C([O-])c1ccn2ncccc12 82404942 171171403 /nfs/dbraw/zinc/17/14/03/171171403.db2.gz ODMKEJGCBSYVBQ-UHFFFAOYSA-N -1 0 162.148 1.033 50 0 ADAARM Nc1c(C(=O)[O-])cc(F)c(F)c1F 20475941 171171756 /nfs/dbraw/zinc/17/17/56/171171756.db2.gz SSLDKXORXLCJBF-UHFFFAOYSA-N -1 0 191.108 1.384 50 0 in-vitro ADAARM O=C([O-])C[C@@H]1Cc2ccccc2O1 19946481 171171772 /nfs/dbraw/zinc/17/17/72/171171772.db2.gz HKJSLKIPAZEKGM-QMMMGPOBSA-N -1 0 178.187 1.465 50 0 ADAARM O=C([O-])C[C@H]1Cc2ccccc2O1 19946485 171171839 /nfs/dbraw/zinc/17/18/39/171171839.db2.gz HKJSLKIPAZEKGM-MRVPVSSYSA-N -1 0 178.187 1.465 50 0 ADAARM O=C([O-])c1ccc2c(c1)C(=O)CCN2 197473185 171172140 /nfs/dbraw/zinc/17/21/40/171172140.db2.gz DAKKTPIYPHYJQZ-UHFFFAOYSA-N -1 0 191.186 1.383 50 0 ADAARM O=C([O-])Cc1cc(Cl)ccc1O 1685368 171173319 /nfs/dbraw/zinc/17/33/19/171173319.db2.gz MXOUPSVVAIWFKQ-UHFFFAOYSA-N -1 0 186.594 1.673 50 0 in-vitro ADAARM Cc1ccc(-c2nc(=O)o[n-]2)cc1F 37926749 171173639 /nfs/dbraw/zinc/17/36/39/171173639.db2.gz NXGQENXMHKYDGN-UHFFFAOYSA-N -1 0 194.165 1.890 50 0 ADAARM O=C([O-])C1(c2cccnc2)CCC1 82703774 171174661 /nfs/dbraw/zinc/17/46/61/171174661.db2.gz GEZOXBPFLLULTK-UHFFFAOYSA-N -1 0 177.203 1.588 50 0 ADAARM O=C([O-])C1(c2ccncc2)CCC1 82703772 171174703 /nfs/dbraw/zinc/17/47/03/171174703.db2.gz JOLHBBPHSNWWQF-UHFFFAOYSA-N -1 0 177.203 1.588 50 0 ADAARM O=C([O-])c1cccc(C(=O)C2CC2)c1 49806543 171175529 /nfs/dbraw/zinc/17/55/29/171175529.db2.gz SOSVRSIEZKEXHF-UHFFFAOYSA-N -1 0 190.198 1.978 50 0 ADAARM O=C([O-])c1ccc2c(c1)CCOC2 82870120 171176134 /nfs/dbraw/zinc/17/61/34/171176134.db2.gz OKAXESAODCHISR-UHFFFAOYSA-N -1 0 178.187 1.458 50 0 in-vitro ADAARM O=C([O-])c1ccc2sncc2c1 82871085 171176412 /nfs/dbraw/zinc/17/64/12/171176412.db2.gz CGKASBWNGYDCQW-UHFFFAOYSA-N -1 0 179.200 1.995 50 0 ADAARM O=C([O-])c1ccc2cnoc2c1 82850607 171176538 /nfs/dbraw/zinc/17/65/38/171176538.db2.gz YOIQHQRSOQNKAU-UHFFFAOYSA-N -1 0 163.132 1.526 50 0 ADAARM O=C([O-])c1ccc2c(c1)COCC2 82870121 171176759 /nfs/dbraw/zinc/17/67/59/171176759.db2.gz PQXSBRDZOFRXPO-UHFFFAOYSA-N -1 0 178.187 1.458 50 0 ADAARM O=C([O-])C1(C(F)(F)F)CCOCC1 82910967 171177059 /nfs/dbraw/zinc/17/70/59/171177059.db2.gz FNUQRFOAPVWETE-UHFFFAOYSA-N -1 0 198.140 1.430 50 0 ADAARM O=C([O-])c1nc2cc(O)ccc2s1 82895383 171177129 /nfs/dbraw/zinc/17/71/29/171177129.db2.gz YMAUJIFNLJFOFY-UHFFFAOYSA-N -1 0 195.199 1.700 50 0 ADAARM O=C([O-])c1ccccc1-c1cc[nH]n1 82880044 171177475 /nfs/dbraw/zinc/17/74/75/171177475.db2.gz XYEBHXHJHAPEGR-UHFFFAOYSA-N -1 0 188.186 1.775 50 0 ADAARM O=C([O-])C1(C(F)F)CCCC1 213852669 171179871 /nfs/dbraw/zinc/17/98/71/171179871.db2.gz KFBQNHZHLRBJIQ-UHFFFAOYSA-N -1 0 164.151 1.897 50 0 in-vitro ADAARM O=C([O-])C1(c2ncccc2Cl)CC1 83282454 171180377 /nfs/dbraw/zinc/18/03/77/171180377.db2.gz VOKSLSAMSQJSCP-UHFFFAOYSA-N -1 0 197.621 1.851 50 0 ADAARM O=S([O-])C1(C(F)(F)F)CC1 215867228 171181160 /nfs/dbraw/zinc/18/11/60/171181160.db2.gz WFDXIKFZRBILFV-UHFFFAOYSA-N -1 0 174.143 1.303 50 0 ADAARM O=S([O-])C1CCC(F)(F)CC1 215883765 171181204 /nfs/dbraw/zinc/18/12/04/171181204.db2.gz RQCOLWYUXCJDOE-UHFFFAOYSA-N -1 0 184.207 1.786 50 0 ADAARM O=C([O-])CCC(=O)OCc1ccco1 22015386 171181719 /nfs/dbraw/zinc/18/17/19/171181719.db2.gz CMUQXYUYVOARNC-UHFFFAOYSA-N -1 0 198.174 1.188 50 0 ADAARM Cc1ccccc1COCC(=O)[O-] 57936281 171182060 /nfs/dbraw/zinc/18/20/60/171182060.db2.gz SDFPPBZYRNADPL-UHFFFAOYSA-N -1 0 180.203 1.596 50 0 ADAARM O=C([O-])[C@]12CCc3ccccc3[C@H]1O2 218468485 171182362 /nfs/dbraw/zinc/18/23/62/171182362.db2.gz GRJUFDNUVUTCGG-KOLCDFICSA-N -1 0 190.198 1.528 50 0 ADAARM O=C([O-])[C@@]12CCc3ccccc3[C@@H]1O2 218468560 171182398 /nfs/dbraw/zinc/18/23/98/171182398.db2.gz GRJUFDNUVUTCGG-GXSJLCMTSA-N -1 0 190.198 1.528 50 0 ADAARM COc1ccccc1COCC(=O)[O-] 57937612 171182542 /nfs/dbraw/zinc/18/25/42/171182542.db2.gz FRGJPVWNZSVXRA-UHFFFAOYSA-N -1 0 196.202 1.296 50 0 ADAARM O=C([O-])CCC(=O)Cc1ccccc1 29394259 171183918 /nfs/dbraw/zinc/18/39/18/171183918.db2.gz LTNSOYZGFPWHOF-UHFFFAOYSA-N -1 0 192.214 1.663 50 0 biogenic,in-vitro ADAARM O=C([O-])c1ccc2ncc(O)cc2c1 226163967 171183957 /nfs/dbraw/zinc/18/39/57/171183957.db2.gz YIJCKQVORNAAOU-UHFFFAOYSA-N -1 0 189.170 1.639 50 0 in-vitro ADAARM O=c1nc2[nH]cc(Cl)cc-2o1 34108059 171184472 /nfs/dbraw/zinc/18/44/72/171184472.db2.gz ZWGWZXKNFDGBJP-UHFFFAOYSA-N -1 0 170.555 1.582 50 0 in-vitro ADAARM O=C([O-])C[C@@H]1COc2cc(O)ccc21 59570275 171184839 /nfs/dbraw/zinc/18/48/39/171184839.db2.gz XGXRWHAYNFAHBM-ZCFIWIBFSA-N -1 0 194.186 1.343 50 0 in-vitro ADAARM O=C([O-])C[C@H]1COc2cc(O)ccc21 59570274 171184867 /nfs/dbraw/zinc/18/48/67/171184867.db2.gz XGXRWHAYNFAHBM-LURJTMIESA-N -1 0 194.186 1.343 50 0 in-vitro ADAARM NC(=O)c1cccc(Cl)c1[O-] 95775265 171185645 /nfs/dbraw/zinc/18/56/45/171185645.db2.gz SNMUYHVTHLCYQT-UHFFFAOYSA-N -1 0 171.583 1.145 50 0 ADAARM O=c1[n-]cnc(C(F)F)c1Cl 95756164 171185875 /nfs/dbraw/zinc/18/58/75/171185875.db2.gz YPRONYBISZNRCU-UHFFFAOYSA-N -1 0 180.541 1.773 50 0 ADAARM O=C([O-])c1nc(Cl)cnc1Cl 95093339 171186044 /nfs/dbraw/zinc/18/60/44/171186044.db2.gz JKDYBIZSSBHQLV-UHFFFAOYSA-N -1 0 192.989 1.482 50 0 ADAARM [O-]c1c(Cl)ccc2c[nH]nc12 230570669 171186131 /nfs/dbraw/zinc/18/61/31/171186131.db2.gz TWIPLVGFFMUBKB-UHFFFAOYSA-N -1 0 168.583 1.922 50 0 in-vitro ADAARM O=C([O-])Cc1ccc(F)cc1O 13511375 171186149 /nfs/dbraw/zinc/18/61/49/171186149.db2.gz ONYLRXYSJAYKAP-UHFFFAOYSA-N -1 0 170.139 1.158 50 0 ADAARM O=C([O-])C[C@@H]1CC[C@@H]2C[C@H]12 238637360 171186282 /nfs/dbraw/zinc/18/62/82/171186282.db2.gz GNNCMDYYBLMWKB-VQVTYTSYSA-N -1 0 140.182 1.507 50 0 in-vitro ADAARM O=C([O-])c1ncc(C(F)(F)F)s1 238707257 171186297 /nfs/dbraw/zinc/18/62/97/171186297.db2.gz CTIWYCUGQVJEFM-UHFFFAOYSA-N -1 0 197.137 1.860 50 0 ADAARM Oc1ccc(C(F)(F)F)nc1F 238713467 171186548 /nfs/dbraw/zinc/18/65/48/171186548.db2.gz IYEZDUQHDDFXDF-UHFFFAOYSA-N -1 0 181.088 1.945 50 0 ADAARM O=c1[nH]c(C(F)(F)F)ccc1O 238713481 171186622 /nfs/dbraw/zinc/18/66/22/171186622.db2.gz GCIRTNMNQYEWHT-UHFFFAOYSA-N -1 0 179.097 1.512 50 0 ADAARM Oc1ccc(Cl)cc1-n1ccnn1 238717824 171186675 /nfs/dbraw/zinc/18/66/75/171186675.db2.gz FUAIDQWVHMOMLW-UHFFFAOYSA-N -1 0 195.609 1.626 50 0 ADAARM O=C([O-])c1cccc2ncc(O)cc12 238679024 171186831 /nfs/dbraw/zinc/18/68/31/171186831.db2.gz SLEWWTDUGZSNJK-UHFFFAOYSA-N -1 0 189.170 1.639 50 0 in-vitro ADAARM O=C([O-])[C@H]1[C@H]2[C@@H]3CC[C@@H](C3)[C@@H]12 245228398 171187018 /nfs/dbraw/zinc/18/70/18/171187018.db2.gz VKCZTBCHTNDVEK-JZALKQRISA-N -1 0 152.193 1.363 50 0 ADAARM O=C([O-])c1nccc(OC2CCC2)n1 255190383 171187302 /nfs/dbraw/zinc/18/73/02/171187302.db2.gz WXPPUZTYVAEPEQ-UHFFFAOYSA-N -1 0 194.190 1.106 50 0 ADAARM O=C([O-])[C@@H]1[C@H]2CC(F)(F)C[C@H]21 255189992 171187382 /nfs/dbraw/zinc/18/73/82/171187382.db2.gz UHCURIODBIIVRJ-SCDXWVJYSA-N -1 0 162.135 1.362 50 0 in-vitro ADAARM Nc1ccc2c(C(=O)[O-])cncc2c1 253533378 171187465 /nfs/dbraw/zinc/18/74/65/171187465.db2.gz NTJJLNFFMASFLV-UHFFFAOYSA-N -1 0 188.186 1.515 50 0 ADAARM O=C([O-])[C@@H]1[C@H]2[C@H]3CC[C@H](C3)[C@H]21 245228397 171187576 /nfs/dbraw/zinc/18/75/76/171187576.db2.gz VKCZTBCHTNDVEK-HDHNGLDHSA-N -1 0 152.193 1.363 50 0 ADAARM O=C([O-])CC(=O)Cc1cccc(F)c1 263623603 171188040 /nfs/dbraw/zinc/18/80/40/171188040.db2.gz IYBHJBFTNXHLFV-UHFFFAOYSA-N -1 0 196.177 1.412 50 0 ADAARM O=C([O-])C1(Oc2cccc(F)c2)CC1 263625045 171188151 /nfs/dbraw/zinc/18/81/51/171188151.db2.gz WGFIJHCMRJWZEZ-UHFFFAOYSA-N -1 0 196.177 1.822 50 0 ADAARM CNc1ccc(C(=O)[O-])cc1 164148 171188294 /nfs/dbraw/zinc/18/82/94/171188294.db2.gz ZVIDMSBTYRSMAR-UHFFFAOYSA-N -1 0 151.165 1.427 50 0 in-vitro ADAARM O=C([O-])Cc1c[nH]c2cccnc12 40434485 171189573 /nfs/dbraw/zinc/18/95/73/171189573.db2.gz JRQIMQAZVVLLKI-UHFFFAOYSA-N -1 0 176.175 1.190 50 0 ADAARM O=C([O-])c1[nH]ccc1Cl 43199174 171189593 /nfs/dbraw/zinc/18/95/93/171189593.db2.gz LFZYUOPMTOBASU-UHFFFAOYSA-N -1 0 145.545 1.366 50 0 ADAARM CC(=O)Nc1cc(C(=O)[O-])ccc1O 42784446 171189676 /nfs/dbraw/zinc/18/96/76/171189676.db2.gz BXBFVCYLJXGOGI-UHFFFAOYSA-N -1 0 195.174 1.049 50 0 in-vitro ADAARM O=c1[nH]c(Cl)nn2cccc12 306145460 171190801 /nfs/dbraw/zinc/19/08/01/171190801.db2.gz FWRBBSRLGVCMIR-UHFFFAOYSA-N -1 0 169.571 1.088 50 0 in-vitro ADAARM CCCc1ncoc1C(=O)[O-] 77260850 171196480 /nfs/dbraw/zinc/19/64/80/171196480.db2.gz OUXAWCOOLDPRQK-UHFFFAOYSA-N -1 0 155.153 1.325 50 0 ADAARM Cc1ccccc1S(=O)(=O)[O-] 1562048 171197113 /nfs/dbraw/zinc/19/71/13/171197113.db2.gz LBLYYCQCTBFVLH-UHFFFAOYSA-N -1 0 172.205 1.242 50 0 in-vitro ADAARM O=C([O-])C1(c2ccc(F)cn2)CC1 95094293 171197656 /nfs/dbraw/zinc/19/76/56/171197656.db2.gz KLVFERIITBXTIL-UHFFFAOYSA-N -1 0 181.166 1.337 50 0 ADAARM O=C([O-])C1(c2ncccc2F)CC1 95094295 171197972 /nfs/dbraw/zinc/19/79/72/171197972.db2.gz MHAJPJCENLNPPX-UHFFFAOYSA-N -1 0 181.166 1.337 50 0 ADAARM O=[P@@H]([O-])OCc1ccccc1 95913249 171198616 /nfs/dbraw/zinc/19/86/16/171198616.db2.gz LTBRACVJRXLQHC-UHFFFAOYSA-N -1 0 172.120 1.585 50 0 ADAARM O=C([O-])c1ccnc(OC2CCC2)n1 231956549 171199397 /nfs/dbraw/zinc/19/93/97/171199397.db2.gz SDLCDXOBNVRQFL-UHFFFAOYSA-N -1 0 194.190 1.106 50 0 ADAARM O=C([O-])c1cccn(C2CCC2)c1=O 98214084 171199995 /nfs/dbraw/zinc/19/99/95/171199995.db2.gz QXCQOGBBDXKUQT-UHFFFAOYSA-N -1 0 193.202 1.272 50 0 ADAARM O=C([O-])c1ccn(C2CCC2)c(=O)c1 98214087 171200105 /nfs/dbraw/zinc/20/01/05/171200105.db2.gz MFOWVPTYABNMFJ-UHFFFAOYSA-N -1 0 193.202 1.272 50 0 ADAARM O=C([O-])c1nccn1CC(F)(F)F 98213990 171200143 /nfs/dbraw/zinc/20/01/43/171200143.db2.gz SCDUGLKKHCJCLH-UHFFFAOYSA-N -1 0 194.112 1.144 50 0 ADAARM O=C([O-])c1nccn1CC1CCC1 98214052 171200328 /nfs/dbraw/zinc/20/03/28/171200328.db2.gz POZHIUIZYRNOGP-UHFFFAOYSA-N -1 0 180.207 1.381 50 0 ADAARM CC(=O)Nc1ccc(C(=O)[O-])cc1 226 171205721 /nfs/dbraw/zinc/20/57/21/171205721.db2.gz QCXJEYYXVJIFCE-UHFFFAOYSA-N -1 0 179.175 1.343 50 0 world ADAARM O=c1[nH]c(=S)[n-]c2ccccc12 12360233 171206035 /nfs/dbraw/zinc/20/60/35/171206035.db2.gz PUPFOFVEHDNUJU-UHFFFAOYSA-N -1 0 178.216 1.586 50 0 in-vitro ADAARM O=C([O-])[C@@H]1[C@H]2Cc3ccccc3[C@H]21 337852 171206560 /nfs/dbraw/zinc/20/65/60/171206560.db2.gz PPNDVQGPAPLJNH-IVZWLZJFSA-N -1 0 174.199 1.657 50 0 in-vitro ADAARM O=C([O-])c1ccc2c(c1)COCO2 39437902 171078639 /nfs/dbraw/zinc/07/86/39/171078639.db2.gz SWQXTRMSZRDCES-UHFFFAOYSA-N -1 0 180.159 1.251 50 0 in-vitro ADAARM O=C([O-])c1ccc2ccncc2n1 85221342 171214023 /nfs/dbraw/zinc/21/40/23/171214023.db2.gz NKZWGRNUQFUDQW-UHFFFAOYSA-N -1 0 174.159 1.328 50 0 in-vitro ADAARM CC(C)/C=C/C(=O)[O-] 153584 171214817 /nfs/dbraw/zinc/21/48/17/171214817.db2.gz QAOXMQCWUWZZNC-ONEGZZNKSA-N -1 0 114.144 1.283 50 0 in-vitro ADAARM O=C([O-])Cc1ccc(O)c(Cl)c1 407042 171214827 /nfs/dbraw/zinc/21/48/27/171214827.db2.gz IYTUKSIOQKTZEG-UHFFFAOYSA-N -1 0 186.594 1.673 50 0 in-vitro ADAARM COc1ccc(O)c(C(=O)[O-])c1 157039 171214852 /nfs/dbraw/zinc/21/48/52/171214852.db2.gz IZZIWIAOVZOBLF-UHFFFAOYSA-N -1 0 168.148 1.099 50 0 in-man ADAARM CC/C=C\CC(=O)[O-] 4538481 171214869 /nfs/dbraw/zinc/21/48/69/171214869.db2.gz XXHDAWYDNSXJQM-ARJAWSKDSA-N -1 0 114.144 1.427 50 0 endogenous,in-man ADAARM CC(C)=CCC(=O)[O-] 1846597 171214877 /nfs/dbraw/zinc/21/48/77/171214877.db2.gz CQJHAULYLJXJNL-UHFFFAOYSA-N -1 0 114.144 1.427 50 0 in-vitro ADAARM CCNc1ccc(C(=O)[O-])cc1 133191 171214947 /nfs/dbraw/zinc/21/49/47/171214947.db2.gz SWXFMMWYVSYQGF-UHFFFAOYSA-N -1 0 165.192 1.817 50 0 in-vitro ADAARM CCCCCCNc1nc(=O)cn[n-]1 5009509 171214975 /nfs/dbraw/zinc/21/49/75/171214975.db2.gz HYMNZMLJDLPJLY-UHFFFAOYSA-N -1 0 196.254 1.157 50 0 ADAARM COc1ccc2[nH]cc(C(=O)[O-])c2c1 1569527 171215101 /nfs/dbraw/zinc/21/51/01/171215101.db2.gz RVVSEZGJCOAUED-UHFFFAOYSA-N -1 0 191.186 1.875 50 0 in-vitro ADAARM CO[C@@H](C(=O)[O-])c1ccccc1 391190 171215124 /nfs/dbraw/zinc/21/51/24/171215124.db2.gz DIWVBIXQCNRCFE-MRVPVSSYSA-N -1 0 166.176 1.459 50 0 biogenic,in-vitro ADAARM O=C([O-])/C(Cl)=C/Cl 4769403 171215237 /nfs/dbraw/zinc/21/52/37/171215237.db2.gz YQYHCJZVJNOGBP-UPHRSURJSA-N -1 0 140.953 1.390 50 0 ADAARM COc1ccccc1CCC(=O)[O-] 150231 171215295 /nfs/dbraw/zinc/21/52/95/171215295.db2.gz XSZSNLOPIWWFHS-UHFFFAOYSA-N -1 0 180.203 1.712 50 0 in-vitro ADAARM CC/C=C/CC(=O)[O-] 1634093 171215310 /nfs/dbraw/zinc/21/53/10/171215310.db2.gz XXHDAWYDNSXJQM-ONEGZZNKSA-N -1 0 114.144 1.427 50 0 in-vitro ADAARM O=C([O-])C(=O)c1c[nH]c2ccccc12 4528669 171215341 /nfs/dbraw/zinc/21/53/41/171215341.db2.gz DWLVFWDCSFTDOD-UHFFFAOYSA-N -1 0 189.170 1.435 50 0 in-vitro ADAARM O=C([O-])c1ccc2occc2c1O 14443344 171215537 /nfs/dbraw/zinc/21/55/37/171215537.db2.gz UCRGNGLRQIWOTB-UHFFFAOYSA-N -1 0 178.143 1.837 50 0 in-vitro ADAARM O=C([O-])C(=O)Cc1ccc(F)cc1 13540240 171215662 /nfs/dbraw/zinc/21/56/62/171215662.db2.gz UTTDJAPJOSBBIO-UHFFFAOYSA-N -1 0 182.150 1.022 50 0 ADAARM COc1ccc(O)cc1C(=O)[O-] 13481458 171215682 /nfs/dbraw/zinc/21/56/82/171215682.db2.gz FXMQSVMVTHLCSF-UHFFFAOYSA-N -1 0 168.148 1.099 50 0 in-vitro ADAARM CC/C=C\C(=O)[O-] 13525900 171215771 /nfs/dbraw/zinc/21/57/71/171215771.db2.gz YIYBQIKDCADOSF-ARJAWSKDSA-N -1 0 100.117 1.037 50 0 in-vitro ADAARM C/C=C/CCCC(=O)[O-] 33820273 171216335 /nfs/dbraw/zinc/21/63/35/171216335.db2.gz KPSZWAJWFMFMFF-NSCUHMNNSA-N -1 0 128.171 1.817 50 0 ADAARM O=C([O-])c1ccc2occc2n1 38995739 171216788 /nfs/dbraw/zinc/21/67/88/171216788.db2.gz JFYLKLRQPTZVAW-UHFFFAOYSA-N -1 0 163.132 1.526 50 0 ADAARM O=C([O-])c1ccc2cc(O)ccc2n1 39613159 171217386 /nfs/dbraw/zinc/21/73/86/171217386.db2.gz KVQARDYXZJGMFU-UHFFFAOYSA-N -1 0 189.170 1.639 50 0 in-vitro ADAARM CC1(C)COP(=O)([O-])OC1 1726636 171220707 /nfs/dbraw/zinc/22/07/07/171220707.db2.gz ODCNAKMVBMFRKD-UHFFFAOYSA-N -1 0 166.113 1.160 50 0 ADAARM O=C([O-])C1(COC(F)(F)F)CCC1 96308560 171224601 /nfs/dbraw/zinc/22/46/01/171224601.db2.gz HLHKGBWPWLHICF-UHFFFAOYSA-N -1 0 198.140 1.778 50 0 ADAARM O=C([O-])C1(COC(F)(F)F)CC1 96308562 171224728 /nfs/dbraw/zinc/22/47/28/171224728.db2.gz IZZRKTASKVDANY-UHFFFAOYSA-N -1 0 184.113 1.388 50 0 ADAARM O=C([O-])c1nc(Cl)nc2[nH]ccc12 116780370 171226074 /nfs/dbraw/zinc/22/60/74/171226074.db2.gz JYJJQIASHARUKN-UHFFFAOYSA-N -1 0 197.581 1.310 50 0 in-vitro ADAARM O=C([O-])c1nc2ccc(O)cc2s1 34572930 171226386 /nfs/dbraw/zinc/22/63/86/171226386.db2.gz XHWLNNUYRRZHSM-UHFFFAOYSA-N -1 0 195.199 1.700 50 0 ADAARM C[C@H]1C[C@@H](C(=O)[O-])C[C@@H](C)O1 149574055 344068105 /nfs/dbraw/zinc/06/81/05/344068105.db2.gz PMKAHDGEZAFUAW-ZMONIFLSSA-N -1 0 158.197 1.275 50 0 ADAARM COC1=CC(C(=O)[O-])C=C(OC)C1 1579607 171213608 /nfs/dbraw/zinc/21/36/08/171213608.db2.gz FSWGOIHYIIOIJR-UHFFFAOYSA-N -1 0 184.191 1.152 50 0 ADAARM [O-]c1cnn(Cc2ccc(F)cc2)c1 161878945 344200065 /nfs/dbraw/zinc/20/00/65/344200065.db2.gz RPWHOGBRQYMQOA-UHFFFAOYSA-N -1 0 192.193 1.776 50 0 ADAARM [O-]c1cnn(CCc2ccccc2)c1 161885525 344200080 /nfs/dbraw/zinc/20/00/80/344200080.db2.gz KMUQLFPVLAXBPL-UHFFFAOYSA-N -1 0 188.230 1.831 50 0 ADAARM [O-]c1cnn(CC(F)(F)F)c1 161866387 344200089 /nfs/dbraw/zinc/20/00/89/344200089.db2.gz JRTWIXMEOBPWCP-UHFFFAOYSA-N -1 0 166.102 1.151 50 0 ADAARM O=C1CC=C(C(=O)[O-])S1 165170119 344259628 /nfs/dbraw/zinc/25/96/28/344259628.db2.gz BHHCDNFPBLNHAU-UHFFFAOYSA-N -1 0 144.151 1.152 50 0 ADAARM O=C([O-])c1coc(C(F)F)n1 213832406 344381928 /nfs/dbraw/zinc/38/19/28/344381928.db2.gz PCMYMMDQSRAGMU-UHFFFAOYSA-N -1 0 163.079 1.310 50 0 ADAARM O=C([O-])C1=C[C@@H]2C=C[C@H]3C=C[C@H]1[C@@H]32 71785640 190611011 /nfs/dbraw/zinc/61/10/11/190611011.db2.gz IQTLWVGPDBQIMN-OORONAJNSA-N -1 0 174.199 1.615 50 0 ADAARM O=Cc1cccc(C(=O)[O-])c1F 75927699 190611085 /nfs/dbraw/zinc/61/10/85/190611085.db2.gz YJTYMNFESVPEKM-UHFFFAOYSA-N -1 0 168.123 1.336 50 0 ADAARM O=C([O-])[C@]1(c2ccccc2)C[C@H]1F 261361489 190613873 /nfs/dbraw/zinc/61/38/73/190613873.db2.gz ZEIXTIGKLVQADU-SCZZXKLOSA-N -1 0 180.178 1.751 50 0 ADAARM CC1(C)CC(CC(=O)[O-])C1 238188255 344795325 /nfs/dbraw/zinc/79/53/25/344795325.db2.gz CSWFRCFXIHKGAF-UHFFFAOYSA-N -1 0 142.198 1.897 50 0 in-vitro ADAARM COc1cc(C)c(C(=O)[O-])c(F)c1 238364440 344803221 /nfs/dbraw/zinc/80/32/21/344803221.db2.gz MDXDXBVBNUWUBM-UHFFFAOYSA-N -1 0 184.166 1.841 50 0 ADAARM O=Cc1ccnc(C(F)(F)F)c1[O-] 238715840 344821136 /nfs/dbraw/zinc/82/11/36/344821136.db2.gz QAHLYCFWAHUTGM-UHFFFAOYSA-N -1 0 191.108 1.619 50 0 ADAARM O=C([O-])[C@@H]1CC[C@@H]2CCCC[C@@H]2[C@@H]1O 238687120 344819020 /nfs/dbraw/zinc/81/90/20/344819020.db2.gz TVGCUGDKKSUOOU-QEYWKRMJSA-N -1 0 198.262 1.648 50 0 ADAARM O=C([O-])c1cc(C2CCOCC2)on1 256053875 344939538 /nfs/dbraw/zinc/93/95/38/344939538.db2.gz TZGYCQCUICESQH-UHFFFAOYSA-N -1 0 197.190 1.267 50 0 ADAARM O=c1[nH]c(=S)[nH]c2c1SCC2 3130169 204019860 /nfs/dbraw/zinc/01/98/60/204019860.db2.gz IHWWEBDVWMWERI-UHFFFAOYSA-N -1 0 186.261 1.081 50 0 ADAARM C[C@@]1(C(=O)[O-])OCCc2ccccc21 307302202 345957254 /nfs/dbraw/zinc/95/72/54/345957254.db2.gz MZTBZOYHVWOFEG-LLVKDONJSA-N -1 0 192.214 1.559 50 0 ADAARM C[C@]1(C(=O)[O-])OCCc2ccccc21 307302203 345957269 /nfs/dbraw/zinc/95/72/69/345957269.db2.gz MZTBZOYHVWOFEG-NSHDSACASA-N -1 0 192.214 1.559 50 0 ADAARM O=[P@@H]([O-])C1Cc2ccccc2C1 5478300 207351124 /nfs/dbraw/zinc/35/11/24/207351124.db2.gz AHUHGWBFWQJIIL-UHFFFAOYSA-N -1 0 182.159 1.621 50 0 ADAARM COC(=O)[C@@H]1CCC[C@@H](C(=O)[O-])C1 5409973 207351267 /nfs/dbraw/zinc/35/12/67/207351267.db2.gz PODOUIALODEQFA-RNFRBKRXSA-N -1 0 186.207 1.050 50 0 in-vitro ADAARM O=C([O-])c1ncccc1OC(F)F 42394032 207352222 /nfs/dbraw/zinc/35/22/22/207352222.db2.gz XJWOCKIDOISONA-UHFFFAOYSA-N -1 0 189.117 1.381 50 0 in-vitro ADAARM CN1CCc2cc(CC(=O)[O-])ccc21 51952515 207353317 /nfs/dbraw/zinc/35/33/17/207353317.db2.gz JUGJHCIHYRBATA-UHFFFAOYSA-N -1 0 191.230 1.306 50 0 ADAARM O=C([O-])[C@]12C[C@@H]3C[C@H]1C[C@@H](C3)C2 100052049 207354794 /nfs/dbraw/zinc/35/47/94/207354794.db2.gz RXUUYFUQAGICCD-WZXRXUJPSA-N -1 0 166.220 1.897 50 0 ADAARM O=C([O-])c1cccc2ccncc12 20418311 219805585 /nfs/dbraw/zinc/80/55/85/219805585.db2.gz VMNZQPRIUSJCOH-UHFFFAOYSA-N -1 0 173.171 1.933 50 0 in-vitro ADAARM O=S(=O)([O-])c1cc(F)ccc1F 79647143 351629684 /nfs/dbraw/zinc/62/96/84/351629684.db2.gz CNPUEAMWQSQQEM-UHFFFAOYSA-N -1 0 194.158 1.212 50 0 ADAARM C[C@@H]1CC[C@H](CC(=O)[O-])O1 96585172 351683588 /nfs/dbraw/zinc/68/35/88/351683588.db2.gz VODQLTAWGPQMGI-PHDIDXHHSA-N -1 0 144.170 1.029 50 0 ADAARM O=C([O-])CC(=O)OCc1ccccc1 403125 229142122 /nfs/dbraw/zinc/14/21/22/229142122.db2.gz CFLAHQSWDKNWPW-UHFFFAOYSA-N -1 0 194.186 1.205 50 0 in-man ADAARM O=C([O-])C=C1CCCC1 398912 229142217 /nfs/dbraw/zinc/14/22/17/229142217.db2.gz CGXLEHPBUZPLAZ-UHFFFAOYSA-N -1 0 126.155 1.571 50 0 in-vitro ADAARM O=C([O-])c1n[nH]cc1C(F)(F)F 75395073 325606471 /nfs/dbraw/zinc/60/64/71/325606471.db2.gz DAJWLVKYZBEQFI-UHFFFAOYSA-N -1 0 180.085 1.127 50 0 in-vitro ADAARM COc1ccc2[nH]c(C(=O)[O-])cc2c1 135687 325595165 /nfs/dbraw/zinc/59/51/65/325595165.db2.gz YEBJVSLNUMZXRJ-UHFFFAOYSA-N -1 0 191.186 1.875 50 0 biogenic,in-vitro ADAARM O=C([O-])c1ncoc1-c1ccco1 16124593 325597852 /nfs/dbraw/zinc/59/78/52/325597852.db2.gz CCXPRYRXBDOPCD-UHFFFAOYSA-N -1 0 179.131 1.633 50 0 in-vitro ADAARM CC(C)C(F)(F)C(=O)[O-] 31829503 325598374 /nfs/dbraw/zinc/59/83/74/325598374.db2.gz MMVPUOUMTMFAAN-UHFFFAOYSA-N -1 0 138.113 1.362 50 0 ADAARM CC(C)=C(C)C(=O)[O-] 32184473 325598378 /nfs/dbraw/zinc/59/83/78/325598378.db2.gz UAXOELSVPTZZQG-UHFFFAOYSA-N -1 0 114.144 1.427 50 0 in-vitro ADAARM CNC(=O)c1ccc([S-])cc1 38873491 325601002 /nfs/dbraw/zinc/60/10/02/325601002.db2.gz KTZGYZKFDFVATO-UHFFFAOYSA-N -1 0 167.233 1.335 50 0 ADAARM O=C([O-])CCOCc1ccccc1F 57937735 325603535 /nfs/dbraw/zinc/60/35/35/325603535.db2.gz QWYXMVXAKGMPOI-UHFFFAOYSA-N -1 0 198.193 1.817 50 0 ADAARM CCC1(C(=O)[O-])CCOCC1 61674682 325604488 /nfs/dbraw/zinc/60/44/88/325604488.db2.gz CLCAVUAOBMQZRF-UHFFFAOYSA-N -1 0 158.197 1.278 50 0 in-vitro ADAARM Cc1[nH]nc(-c2ccco2)c1C(=O)[O-] 66134338 325604733 /nfs/dbraw/zinc/60/47/33/325604733.db2.gz HDIPPYJCPCGNDR-UHFFFAOYSA-N -1 0 192.174 1.676 50 0 ADAARM COc1cccc([C@@H](OC)C(=O)[O-])c1 71607097 325605802 /nfs/dbraw/zinc/60/58/02/325605802.db2.gz MJQJGHVSTUVGEA-SECBINFHSA-N -1 0 196.202 1.467 50 0 ADAARM CC1(C)CCc2onc(C(=O)[O-])c2C1 74245203 325606173 /nfs/dbraw/zinc/60/61/73/325606173.db2.gz PIIRUPQVCHKAJS-UHFFFAOYSA-N -1 0 195.218 1.888 50 0 ADAARM Cc1[nH]nc(C(=O)[O-])c1C(F)(F)F 77588112 325606477 /nfs/dbraw/zinc/60/64/77/325606477.db2.gz DDPQGRKTFLNDLU-UHFFFAOYSA-N -1 0 194.112 1.435 50 0 ADAARM O=C([O-])c1nnc2ccc(Cl)cn12 82384771 325607660 /nfs/dbraw/zinc/60/76/60/325607660.db2.gz SADZWTBPZOQIBY-UHFFFAOYSA-N -1 0 197.581 1.081 50 0 ADAARM C[C@@H]1CCc2nc(C(=O)[O-])cn2C1 84335390 325609517 /nfs/dbraw/zinc/60/95/17/325609517.db2.gz LCWKMFAIJGCODM-ZCFIWIBFSA-N -1 0 180.207 1.164 50 0 in-vitro ADAARM O=C([O-])[C@]12CCC[C@H]1OCC2 84235048 325609029 /nfs/dbraw/zinc/60/90/29/325609029.db2.gz XVWIHKFHKZHQTM-SVRRBLITSA-N -1 0 156.181 1.030 50 0 ADAARM O=C([O-])[C@]12CCCC[C@@H]1OCC2 84235072 325609105 /nfs/dbraw/zinc/60/91/05/325609105.db2.gz NMYNKOQEGFGLCD-CBAPKCEASA-N -1 0 170.208 1.420 50 0 ADAARM O=Cc1ccc(C(=O)[O-])c(Cl)c1 104458795 325617520 /nfs/dbraw/zinc/61/75/20/325617520.db2.gz SDXPWBZAOHPYIS-UHFFFAOYSA-N -1 0 184.578 1.851 50 0 ADAARM CC(C)n1ncc(C(=O)[O-])c1Cl 107133741 325618971 /nfs/dbraw/zinc/61/89/71/325618971.db2.gz YZACMCPCGJMFNC-UHFFFAOYSA-N -1 0 188.614 1.816 50 0 in-vitro ADAARM CO[C@@H](C(=O)[O-])c1cccc(C)c1 107168129 325619002 /nfs/dbraw/zinc/61/90/02/325619002.db2.gz KGJPILVJDSJXHO-SECBINFHSA-N -1 0 180.203 1.767 50 0 ADAARM O=C([O-])[C@@H]1CCN[C@@H](C(F)(F)F)C1 107464100 325619900 /nfs/dbraw/zinc/61/99/00/325619900.db2.gz XSPFXDQSRCIVGC-RFZPGFLSSA-N -1 0 197.156 1.002 50 0 ADAARM O=C([O-])[C@H]1CCN[C@@H](C(F)(F)F)C1 107464106 325619940 /nfs/dbraw/zinc/61/99/40/325619940.db2.gz XSPFXDQSRCIVGC-CRCLSJGQSA-N -1 0 197.156 1.002 50 0 ADAARM O=C([O-])c1ncc2c(F)cccn12 107339850 325620006 /nfs/dbraw/zinc/62/00/06/325620006.db2.gz LPNQUTZKLXZPPR-UHFFFAOYSA-N -1 0 180.138 1.172 50 0 ADAARM O=C([O-])c1cncc2cc(O)ccc12 118888780 325622028 /nfs/dbraw/zinc/62/20/28/325622028.db2.gz DDHLYYXKRIGWMQ-UHFFFAOYSA-N -1 0 189.170 1.639 50 0 ADAARM CC(=O)CC[C@@H](C)CC(=O)[O-] 118684699 325622112 /nfs/dbraw/zinc/62/21/12/325622112.db2.gz BHXGHANBRHMKPN-ZCFIWIBFSA-N -1 0 158.197 1.466 50 0 ADAARM Cc1ccccc1CO[C@H](C)C(=O)[O-] 134174414 325623076 /nfs/dbraw/zinc/62/30/76/325623076.db2.gz MXKMBNPYUKONRN-SECBINFHSA-N -1 0 194.230 1.985 50 0 in-vitro ADAARM Cc1ccccc1CO[C@@H](C)C(=O)[O-] 135220506 325623125 /nfs/dbraw/zinc/62/31/25/325623125.db2.gz MXKMBNPYUKONRN-VIFPVBQESA-N -1 0 194.230 1.985 50 0 in-vitro ADAARM Cc1cccc(CO[C@H](C)C(=O)[O-])c1 135223142 325623131 /nfs/dbraw/zinc/62/31/31/325623131.db2.gz MDAISAARVZQEHI-SECBINFHSA-N -1 0 194.230 1.985 50 0 in-vitro ADAARM Cc1ccc(CO[C@@H](C)C(=O)[O-])cc1 135218145 325623162 /nfs/dbraw/zinc/62/31/62/325623162.db2.gz CDCUWTPAILBRKG-VIFPVBQESA-N -1 0 194.230 1.985 50 0 in-vitro ADAARM Cc1ccc(CO[C@H](C)C(=O)[O-])cc1 134139564 325623166 /nfs/dbraw/zinc/62/31/66/325623166.db2.gz CDCUWTPAILBRKG-SECBINFHSA-N -1 0 194.230 1.985 50 0 in-vitro ADAARM Cc1cccc(CO[C@@H](C)C(=O)[O-])c1 135223120 325623188 /nfs/dbraw/zinc/62/31/88/325623188.db2.gz MDAISAARVZQEHI-VIFPVBQESA-N -1 0 194.230 1.985 50 0 in-vitro ADAARM Cc1ccc(-c2cc(=O)n(C)[n-]2)o1 157418996 325624971 /nfs/dbraw/zinc/62/49/71/325624971.db2.gz SFEHAGNCUFDSCI-UHFFFAOYSA-N -1 0 178.191 1.154 50 0 ADAARM O=C([O-])CCc1cccnc1Cl 166027907 325625772 /nfs/dbraw/zinc/62/57/72/325625772.db2.gz FXKNTJOROSPHDO-UHFFFAOYSA-N -1 0 185.610 1.752 50 0 ADAARM C[Si](C)(C)C1(C(=O)[O-])CC1 169828809 325626457 /nfs/dbraw/zinc/62/64/57/325626457.db2.gz MKPDOHYDQLLZBU-UHFFFAOYSA-N -1 0 158.273 1.943 50 0 ADAARM O=C([O-])Cc1ccc(C(F)F)cn1 238689970 325633240 /nfs/dbraw/zinc/63/32/40/325633240.db2.gz MHQBHSBQZIWMSH-UHFFFAOYSA-N -1 0 187.145 1.646 50 0 ADAARM O=C1Nc2cc([O-])c(Cl)cc2C1=O 238723932 325633276 /nfs/dbraw/zinc/63/32/76/325633276.db2.gz WUBUDHMLLNMEJS-UHFFFAOYSA-N -1 0 197.577 1.180 50 0 ADAARM O=C([O-])C1=C[C@@H]2C=C[C@@H]3C=C[C@H]1[C@H]32 254736274 325636742 /nfs/dbraw/zinc/63/67/42/325636742.db2.gz IQTLWVGPDBQIMN-IBCQBUCCSA-N -1 0 174.199 1.615 50 0 ADAARM Cc1ccc2c(c1)[C@H](C(=O)[O-])C2 258649666 325637917 /nfs/dbraw/zinc/63/79/17/325637917.db2.gz ZJCGNJOZSMGECN-SECBINFHSA-N -1 0 162.188 1.719 50 0 in-vitro ADAARM O=C([O-])[C@@H]1C[C@@H](c2ccccc2)CO1 306209264 325638953 /nfs/dbraw/zinc/63/89/53/325638953.db2.gz BUKRJJVVTVELDY-ZJUUUORDSA-N -1 0 192.214 1.644 50 0 ADAARM O=C([O-])[C@H]1C[C@@H](c2ccccc2)CO1 306209253 325638962 /nfs/dbraw/zinc/63/89/62/325638962.db2.gz BUKRJJVVTVELDY-NXEZZACHSA-N -1 0 192.214 1.644 50 0 ADAARM O=C([O-])[C@H]1C[C@H](c2ccccc2)CO1 306209259 325638969 /nfs/dbraw/zinc/63/89/69/325638969.db2.gz BUKRJJVVTVELDY-VHSXEESVSA-N -1 0 192.214 1.644 50 0 ADAARM O=C([O-])[C@@H]1C[C@H](c2ccccc2)CO1 306209257 325639010 /nfs/dbraw/zinc/63/90/10/325639010.db2.gz BUKRJJVVTVELDY-UWVGGRQHSA-N -1 0 192.214 1.644 50 0 ADAARM [O-]c1cc(Cl)cn2ccnc12 306874625 325639767 /nfs/dbraw/zinc/63/97/67/325639767.db2.gz ACTJWTAKMZBAEN-UHFFFAOYSA-N -1 0 168.583 1.693 50 0 ADAARM C[S@@](=N)(=O)c1ccc(C(=O)[O-])cc1 307069588 325640538 /nfs/dbraw/zinc/64/05/38/325640538.db2.gz UDPMVJKKFIJWAN-CYBMUJFWSA-N -1 0 199.231 1.420 50 0 ADAARM O=C([O-])c1cncc2cccc(O)c12 498047546 325643442 /nfs/dbraw/zinc/64/34/42/325643442.db2.gz BJCXIUAXJSIHIC-UHFFFAOYSA-N -1 0 189.170 1.639 50 0 ADAARM O=C([O-])Cc1cc(C2CCC2)ccn1 521396096 325644985 /nfs/dbraw/zinc/64/49/85/325644985.db2.gz WNFKAMSRTQBBOS-UHFFFAOYSA-N -1 0 191.230 1.976 50 0 ADAARM COCc1sccc1C(=O)[O-] 536949372 325667350 /nfs/dbraw/zinc/66/73/50/325667350.db2.gz HYCDUJDPVKYSNE-UHFFFAOYSA-N -1 0 172.205 1.593 50 0 ADAARM C[C@H]1C[C@](C)(C(=O)[O-])C[C@@H](C)O1 536954020 325669993 /nfs/dbraw/zinc/66/99/93/325669993.db2.gz MLTWTOUYUILTPZ-SRSLHRDFSA-N -1 0 172.224 1.665 50 0 ADAARM C[C@H]1CCCC[C@H]1C(=O)[O-] 389535 342936037 /nfs/dbraw/zinc/93/60/37/342936037.db2.gz VSKXJRZPVDLHFY-NKWVEPMBSA-N -1 0 142.198 1.897 50 0 in-vitro ADAARM Cc1cc(C(=O)[O-])ccn1 405405 342938965 /nfs/dbraw/zinc/93/89/65/342938965.db2.gz PMDHIMMPXRSDML-UHFFFAOYSA-N -1 0 137.138 1.088 50 0 in-vitro ADAARM CC1=CCC=C[C@@H]1C(=O)[O-] 409314 342939329 /nfs/dbraw/zinc/93/93/29/342939329.db2.gz GYUSHSKDGRZQOB-ZETCQYMHSA-N -1 0 138.166 1.593 50 0 in-vitro ADAARM Cc1cnccc1C(=O)[O-] 1420691 342945324 /nfs/dbraw/zinc/94/53/24/342945324.db2.gz OSMAGAVKVRGYGR-UHFFFAOYSA-N -1 0 137.138 1.088 50 0 in-vitro ADAARM Cc1cccc(C(=O)[O-])c1O 1548 342923749 /nfs/dbraw/zinc/92/37/49/342923749.db2.gz WHSXTWFYRGOBGO-UHFFFAOYSA-N -1 0 152.149 1.399 50 0 world ADAARM CC[C@H](C(=O)[O-])C1(O)CCCCC1 194 342923769 /nfs/dbraw/zinc/92/37/69/342923769.db2.gz NIVFTEMPSCMWDE-MRVPVSSYSA-N -1 0 186.251 1.792 50 0 in-man ADAARM O=C([O-])c1ccccc1 1011 342923834 /nfs/dbraw/zinc/92/38/34/342923834.db2.gz WPYMKLBDIGXBTP-UHFFFAOYSA-N -1 0 122.123 1.385 50 0 endogenous,fda ADAARM Cc1ccc(N)c(C(=O)[O-])c1 152954 342928524 /nfs/dbraw/zinc/92/85/24/342928524.db2.gz NBUUUJWWOARGNW-UHFFFAOYSA-N -1 0 151.165 1.275 50 0 in-vitro,metabolite ADAARM O=C([O-])c1ccc2c(c1)CCO2 39810 342924448 /nfs/dbraw/zinc/92/44/48/342924448.db2.gz YXYOLVAXVPOIMA-UHFFFAOYSA-N -1 0 164.160 1.320 50 0 biogenic,in-vitro ADAARM Cc1ncsc1C(=O)[O-] 39459 342924512 /nfs/dbraw/zinc/92/45/12/342924512.db2.gz ZGWGSEUMABQEMD-UHFFFAOYSA-N -1 0 143.167 1.150 50 0 in-vitro ADAARM Cc1ncc(Cl)c(C(=O)[O-])n1 39493 342924563 /nfs/dbraw/zinc/92/45/63/342924563.db2.gz WKVFRUIYIXKKFO-UHFFFAOYSA-N -1 0 172.571 1.137 50 0 in-vitro ADAARM Cc1ccc(CCC(=O)[O-])o1 38605 342924595 /nfs/dbraw/zinc/92/45/95/342924595.db2.gz IGKLZYYMKYWZRS-UHFFFAOYSA-N -1 0 154.165 1.605 50 0 in-vitro ADAARM CC(=O)Nc1ccccc1C(=O)[O-] 37858 342924598 /nfs/dbraw/zinc/92/45/98/342924598.db2.gz QSACCXVHEVWNMX-UHFFFAOYSA-N -1 0 179.175 1.343 50 0 biogenic,in-vitro ADAARM O=C([O-])c1ccc2nccnc2c1 37412 342924622 /nfs/dbraw/zinc/92/46/22/342924622.db2.gz JGQDBVXRYDEWGM-UHFFFAOYSA-N -1 0 174.159 1.328 50 0 in-vitro ADAARM O=Cc1ccccc1C(=O)[O-] 56413 342924849 /nfs/dbraw/zinc/92/48/49/342924849.db2.gz DYNFCHNNOHNJFG-UHFFFAOYSA-N -1 0 150.133 1.197 50 0 biogenic,in-vitro ADAARM Cc1nn(CC(C)C)c(=S)[nH]c1=O 52445 342925013 /nfs/dbraw/zinc/92/50/13/342925013.db2.gz UYCLEXSXNBFAKE-UHFFFAOYSA-N -1 0 199.279 1.265 50 0 ADAARM CCc1ccc(OCC(=O)[O-])cc1 47638 342924941 /nfs/dbraw/zinc/92/49/41/342924941.db2.gz WVELHLIHMYYZAT-UHFFFAOYSA-N -1 0 180.203 1.712 50 0 in-vitro ADAARM Cc1nc(C)c(CC(=O)[O-])s1 64846 342925407 /nfs/dbraw/zinc/92/54/07/342925407.db2.gz VVEIGFCSKPLKGZ-UHFFFAOYSA-N -1 0 171.221 1.387 50 0 in-vitro ADAARM Cc1ccc(C(=O)[O-])o1 62699 342925442 /nfs/dbraw/zinc/92/54/42/342925442.db2.gz OVOCLWJUABOAPL-UHFFFAOYSA-N -1 0 126.111 1.286 50 0 in-man ADAARM O=C([O-])CCC(=O)Nc1ccccc1 83831 342925757 /nfs/dbraw/zinc/92/57/57/342925757.db2.gz KTFGFGGLCMGYTP-UHFFFAOYSA-N -1 0 193.202 1.490 50 0 biogenic,world ADAARM CC(=O)O[C@@H](C(=O)[O-])c1ccccc1 81255 342925775 /nfs/dbraw/zinc/92/57/75/342925775.db2.gz OBCUSTCTKLTMBX-SECBINFHSA-N -1 0 194.186 1.375 50 0 in-vitro ADAARM O=C([O-])Cc1ccc(F)cc1 83802 342925887 /nfs/dbraw/zinc/92/58/87/342925887.db2.gz MGKPFALCNDRSQD-UHFFFAOYSA-N -1 0 154.140 1.453 50 0 in-vitro ADAARM C[C@H]1C(=O)N=C([O-])N1c1ccccc1 78211 342925926 /nfs/dbraw/zinc/92/59/26/342925926.db2.gz ZCAXVIHEALTJJY-ZETCQYMHSA-N -1 0 190.202 1.131 50 0 in-vitro ADAARM O=C([O-])c1onc2ccccc12 70283 342925996 /nfs/dbraw/zinc/92/59/96/342925996.db2.gz PHYDLUSJJFZNFG-UHFFFAOYSA-N -1 0 163.132 1.526 50 0 in-vitro ADAARM Cc1cc([O-])c(-c2cc[nH]n2)c(=O)o1 75847 342926014 /nfs/dbraw/zinc/92/60/14/342926014.db2.gz PTFCNBWCZAMULF-UHFFFAOYSA-N -1 0 192.174 1.044 50 0 ADAARM Cc1ccc(C)c([C@@H](O)C(=O)[O-])c1 92059 342926229 /nfs/dbraw/zinc/92/62/29/342926229.db2.gz RJKPCVWDAMENNV-SECBINFHSA-N -1 0 180.203 1.421 50 0 in-vitro ADAARM Cc1ccc(OCC(=O)[O-])cc1C 84182 342926230 /nfs/dbraw/zinc/92/62/30/342926230.db2.gz GIEQJKZWTIFEJM-UHFFFAOYSA-N -1 0 180.203 1.767 50 0 in-vitro ADAARM C[C@]1(C(=O)[O-])C[C@@H]2C=C[C@H]1C2 84047 342926316 /nfs/dbraw/zinc/92/63/16/342926316.db2.gz JIHFJSOMLKXSSQ-FJXKBIBVSA-N -1 0 152.193 1.673 50 0 ADAARM Cn1[n-]c(C(C)(C)C)cc1=O 92407 342926399 /nfs/dbraw/zinc/92/63/99/342926399.db2.gz QTLHXZDNJCSMMQ-UHFFFAOYSA-N -1 0 154.213 1.251 50 0 in-vitro ADAARM Cc1ccc(OCCC(=O)[O-])cc1 85384 342926407 /nfs/dbraw/zinc/92/64/07/342926407.db2.gz GNPISAHACGIXLZ-UHFFFAOYSA-N -1 0 180.203 1.849 50 0 in-vitro ADAARM Cc1cc2ncc(C(=O)[O-])c(C)n2n1 95795 342926468 /nfs/dbraw/zinc/92/64/68/342926468.db2.gz CACYYYIWDACOAQ-UHFFFAOYSA-N -1 0 191.190 1.044 50 0 in-vitro ADAARM CC(=O)Nc1cccc(C(=O)[O-])c1 84197 342926472 /nfs/dbraw/zinc/92/64/72/342926472.db2.gz RGDPZMQZWZMONQ-UHFFFAOYSA-N -1 0 179.175 1.343 50 0 in-vitro ADAARM O=C([O-])c1ccc2ccccc2n1 84153 342926582 /nfs/dbraw/zinc/92/65/82/342926582.db2.gz LOAUVZALPPNFOQ-UHFFFAOYSA-N -1 0 173.171 1.933 50 0 endogenous,in-man ADAARM Cc1cc(=O)n(C(C)(C)C)[n-]1 91518 342926586 /nfs/dbraw/zinc/92/65/86/342926586.db2.gz RREYSSHMJXJLJM-UHFFFAOYSA-N -1 0 154.213 1.240 50 0 in-vitro ADAARM Cc1nc2ccccc2n1CC(=O)[O-] 120274 342927165 /nfs/dbraw/zinc/92/71/65/342927165.db2.gz SMGBDFGKVGSCGB-UHFFFAOYSA-N -1 0 190.202 1.429 50 0 in-vitro ADAARM CC1(C)[C@]2(C(=O)[O-])CC[C@@]1(C)C(=O)O2 120618 342927254 /nfs/dbraw/zinc/92/72/54/342927254.db2.gz KPWKPGFLZGMMFX-VHSXEESVSA-N -1 0 198.218 1.193 50 0 biogenic,in-vitro ADAARM Cc1cc(C(=O)[O-])n(C(C)(C)C)n1 122014 342927448 /nfs/dbraw/zinc/92/74/48/342927448.db2.gz JZPMLZWJUMATOQ-UHFFFAOYSA-N -1 0 182.223 1.645 50 0 in-vitro ADAARM CC[C@H](Oc1ccccc1)C(=O)[O-] 119444 342927505 /nfs/dbraw/zinc/92/75/05/342927505.db2.gz TVSPPYGAFOVROT-VIFPVBQESA-N -1 0 180.203 1.929 50 0 in-vitro ADAARM Cc1cc(C(=O)[O-])nn1C(C)(C)C 128082 342927631 /nfs/dbraw/zinc/92/76/31/342927631.db2.gz FCFGJNOOQYQMKY-UHFFFAOYSA-N -1 0 182.223 1.645 50 0 in-vitro ADAARM CC1=C(C(=O)[O-])SCCO1 135670 342927640 /nfs/dbraw/zinc/92/76/40/342927640.db2.gz JMKSQPHJYIHKQU-UHFFFAOYSA-N -1 0 160.194 1.066 50 0 in-vitro ADAARM O=C([O-])CCC(=O)c1ccc(F)cc1 128838 342927698 /nfs/dbraw/zinc/92/76/98/342927698.db2.gz WUYWHIAAQYQKPP-UHFFFAOYSA-N -1 0 196.177 1.873 50 0 in-vitro ADAARM O=C([O-])CCC(=O)c1cccs1 133392 342927718 /nfs/dbraw/zinc/92/77/18/342927718.db2.gz ULJMYWHLMLRYSO-UHFFFAOYSA-N -1 0 184.216 1.796 50 0 in-vitro ADAARM CNC(=O)Nc1ccc(C(=O)[O-])cc1 134411 342927791 /nfs/dbraw/zinc/92/77/91/342927791.db2.gz WSOMAKYZWNPMKC-UHFFFAOYSA-N -1 0 194.190 1.136 50 0 ADAARM Cc1ccc(C(=O)[O-])s1 152267 342928098 /nfs/dbraw/zinc/92/80/98/342928098.db2.gz VCNGNQLPFHVODE-UHFFFAOYSA-N -1 0 142.179 1.755 50 0 in-vitro ADAARM Cc1cccc(C(=O)[O-])c1F 142202 342928170 /nfs/dbraw/zinc/92/81/70/342928170.db2.gz DGNAETGARNTCIL-UHFFFAOYSA-N -1 0 154.140 1.832 50 0 in-vitro ADAARM COc1ccccc1OCC(=O)[O-] 143613 342928184 /nfs/dbraw/zinc/92/81/84/342928184.db2.gz IHONYPFTXGQWAX-UHFFFAOYSA-N -1 0 182.175 1.159 50 0 biogenic,in-vitro ADAARM Cc1ccc(C)c(OCC(=O)[O-])c1 142182 342928253 /nfs/dbraw/zinc/92/82/53/342928253.db2.gz RSJMMLSDGNQOEO-UHFFFAOYSA-N -1 0 180.203 1.767 50 0 in-vitro ADAARM Cc1nc2cccc(C(=O)[O-])c2o1 141645 342928291 /nfs/dbraw/zinc/92/82/91/342928291.db2.gz KDPOFQJHFWJFCB-UHFFFAOYSA-N -1 0 177.159 1.834 50 0 in-vitro ADAARM Cc1ccsc1C(=O)[O-] 152287 342928293 /nfs/dbraw/zinc/92/82/93/342928293.db2.gz IFLKEBSJTZGCJG-UHFFFAOYSA-N -1 0 142.179 1.755 50 0 in-vitro ADAARM O=C([O-])CCC(=O)NC1CCCCC1 143433 342928341 /nfs/dbraw/zinc/92/83/41/342928341.db2.gz QPFZDZLAUAIBLL-UHFFFAOYSA-N -1 0 199.250 1.300 50 0 ADAARM CCCc1cc(=O)n(C)[n-]1 152937 342928613 /nfs/dbraw/zinc/92/86/13/342928613.db2.gz RULINAPACRUGOF-UHFFFAOYSA-N -1 0 140.186 1.005 50 0 ADAARM Cc1cccc(OCC(=O)[O-])c1C 153562 342928623 /nfs/dbraw/zinc/92/86/23/342928623.db2.gz AVDBMBYECMTQJQ-UHFFFAOYSA-N -1 0 180.203 1.767 50 0 in-vitro ADAARM Cc1cc(C(=O)[O-])oc1C 153225 342928659 /nfs/dbraw/zinc/92/86/59/342928659.db2.gz BNVXYXRSJIWWDX-UHFFFAOYSA-N -1 0 140.138 1.595 50 0 in-vitro ADAARM CN(C)c1ccc(CC(=O)[O-])cc1 156076 342928903 /nfs/dbraw/zinc/92/89/03/342928903.db2.gz KQGHTOZUPICELS-UHFFFAOYSA-N -1 0 179.219 1.380 50 0 ADAARM O=C([O-])CC1Cc2ccccc2C1 156228 342928959 /nfs/dbraw/zinc/92/89/59/342928959.db2.gz TULDPXYHBFBRGW-UHFFFAOYSA-N -1 0 176.215 1.876 50 0 in-vitro ADAARM O=C([O-])Cc1ccc(O)c(F)c1 156097 342929002 /nfs/dbraw/zinc/92/90/02/342929002.db2.gz YRFBZAHYMOSSGX-UHFFFAOYSA-N -1 0 170.139 1.158 50 0 in-vitro ADAARM O=C([O-])Cc1c(F)cccc1F 156027 342929030 /nfs/dbraw/zinc/92/90/30/342929030.db2.gz FUGDCKXBUZFEON-UHFFFAOYSA-N -1 0 172.130 1.592 50 0 in-vitro ADAARM Cc1cc(C)c(N)c(C(=O)[O-])c1 154792 342929059 /nfs/dbraw/zinc/92/90/59/342929059.db2.gz GIMYRAQQQBFFFJ-UHFFFAOYSA-N -1 0 165.192 1.584 50 0 in-vitro ADAARM Cc1cncc(C(=O)[O-])c1 157726 342929340 /nfs/dbraw/zinc/92/93/40/342929340.db2.gz DJDHHXDFKSLEQY-UHFFFAOYSA-N -1 0 137.138 1.088 50 0 biogenic,in-vitro ADAARM O=C([O-])c1cccc2cc[nH]c12 158095 342929370 /nfs/dbraw/zinc/92/93/70/342929370.db2.gz IPDOBVFESNNYEE-UHFFFAOYSA-N -1 0 161.160 1.866 50 0 biogenic,in-vitro ADAARM O=C([O-])c1cccs1 157468 342929371 /nfs/dbraw/zinc/92/93/71/342929371.db2.gz QERYCTSHXKAMIS-UHFFFAOYSA-N -1 0 128.152 1.446 50 0 in-man ADAARM Cc1csc(SCC(=O)[O-])n1 157454 342929430 /nfs/dbraw/zinc/92/94/30/342929430.db2.gz SMTQOYIRMDGTAY-UHFFFAOYSA-N -1 0 189.261 1.628 50 0 in-vitro ADAARM Cc1nc2sccn2c1C(=O)[O-] 161789 342930159 /nfs/dbraw/zinc/93/01/59/342930159.db2.gz VSQMBZXCDDTZAF-UHFFFAOYSA-N -1 0 182.204 1.402 50 0 in-vitro ADAARM Nc1ccc(Cl)cc1C(=O)[O-] 162639 342930219 /nfs/dbraw/zinc/93/02/19/342930219.db2.gz IFXKXCLVKQVVDI-UHFFFAOYSA-N -1 0 171.583 1.620 50 0 in-vitro ADAARM O=C([O-])c1ccccc1F 164451 342930331 /nfs/dbraw/zinc/93/03/31/342930331.db2.gz NSTREUWFTAOOKS-UHFFFAOYSA-N -1 0 140.113 1.524 50 0 in-vitro ADAARM Cc1cc(C(=O)[O-])cc(Cl)n1 163174 342930344 /nfs/dbraw/zinc/93/03/44/342930344.db2.gz ZGZMEKHQIZSZOH-UHFFFAOYSA-N -1 0 171.583 1.742 50 0 in-vitro ADAARM C[C@H](C(=O)[O-])[C@H](O)c1ccccc1 164001 342930356 /nfs/dbraw/zinc/93/03/56/342930356.db2.gz JWISPMMVFLKFMW-CBAPKCEASA-N -1 0 180.203 1.441 50 0 ADAARM O=C([O-])c1cccnc1Cl 164425 342930397 /nfs/dbraw/zinc/93/03/97/342930397.db2.gz IBRSSZOHCGUTHI-UHFFFAOYSA-N -1 0 157.556 1.433 50 0 ADAARM Cc1ccc(C(=O)[O-])cc1N 164385 342930508 /nfs/dbraw/zinc/93/05/08/342930508.db2.gz XKFIFYROMAAUDL-UHFFFAOYSA-N -1 0 151.165 1.275 50 0 ADAARM CC1(C)[C@]2(C)CC[C@@]1(C(=O)[O-])CC2=O 167262 342930716 /nfs/dbraw/zinc/93/07/16/342930716.db2.gz RKFCLVFAFZYVCG-MNOVXSKESA-N -1 0 196.246 1.857 50 0 biogenic,in-vitro ADAARM CC(=O)Nc1cccc(F)c1C(=O)[O-] 166840 342930859 /nfs/dbraw/zinc/93/08/59/342930859.db2.gz IWTHKNXLQDASPO-UHFFFAOYSA-N -1 0 197.165 1.482 50 0 in-vitro ADAARM O=C([O-])c1ccnc(Cl)c1 166657 342930861 /nfs/dbraw/zinc/93/08/61/342930861.db2.gz QXCOHSRHFCHCHN-UHFFFAOYSA-N -1 0 157.556 1.433 50 0 ADAARM C[S@@](=O)c1ccccc1C(=O)[O-] 169502 342930865 /nfs/dbraw/zinc/93/08/65/342930865.db2.gz JVYFTEBQXOBPAB-LBPRGKRZSA-N -1 0 184.216 1.122 50 0 in-vitro ADAARM Nc1ccc(F)cc1C(=O)[O-] 165667 342930909 /nfs/dbraw/zinc/93/09/09/342930909.db2.gz FPQMGQZTBWIHDN-UHFFFAOYSA-N -1 0 155.128 1.106 50 0 in-vitro ADAARM Cc1ccc([C@H](O)[C@H](C)C(=O)[O-])cc1 189956 342931069 /nfs/dbraw/zinc/93/10/69/342931069.db2.gz RLGKOUQJTXYGRW-WCBMZHEXSA-N -1 0 194.230 1.749 50 0 ADAARM CCCC(=O)c1c[nH]c(C(=O)[O-])c1 170436 342931086 /nfs/dbraw/zinc/93/10/86/342931086.db2.gz UONGLVQLBJRCSR-UHFFFAOYSA-N -1 0 181.191 1.696 50 0 ADAARM O=C([O-])Cc1c[nH]c2ccc(O)cc12 185722 342931090 /nfs/dbraw/zinc/93/10/90/342931090.db2.gz DUUGKQCEGZLZNO-UHFFFAOYSA-N -1 0 191.186 1.501 50 0 endogenous,in-man ADAARM Cc1ccc([C@@H](O)[C@@H](C)C(=O)[O-])cc1 189954 342931179 /nfs/dbraw/zinc/93/11/79/342931179.db2.gz RLGKOUQJTXYGRW-SCZZXKLOSA-N -1 0 194.230 1.749 50 0 ADAARM C[C@H]1C[C@]2(C)C[C@@H](C(=O)O2)[C@H]1C(=O)[O-] 185548 342931216 /nfs/dbraw/zinc/93/12/16/342931216.db2.gz BTIKJPRUQUGBSU-HEZDBXPZSA-N -1 0 198.218 1.049 50 0 biogenic ADAARM Cc1ccc([C@@H](O)[C@H](C)C(=O)[O-])cc1 189960 342931290 /nfs/dbraw/zinc/93/12/90/342931290.db2.gz RLGKOUQJTXYGRW-WPRPVWTQSA-N -1 0 194.230 1.749 50 0 ADAARM CCc1nc(C)ccc1OCC(=O)[O-] 182201 342931292 /nfs/dbraw/zinc/93/12/92/342931292.db2.gz MTXHAAUHPXVFAW-UHFFFAOYSA-N -1 0 195.218 1.416 50 0 ADAARM Cc1cccc(OCCC(=O)[O-])c1 203314 342931433 /nfs/dbraw/zinc/93/14/33/342931433.db2.gz CMDDTCGPFWGGTB-UHFFFAOYSA-N -1 0 180.203 1.849 50 0 in-vitro ADAARM CC(=O)OC1CCC(C(=O)[O-])CC1 225416 342931503 /nfs/dbraw/zinc/93/15/03/342931503.db2.gz UNYSEEUVFCINOW-UHFFFAOYSA-N -1 0 186.207 1.193 50 0 ADAARM O=C([O-])Cc1ccc(O)cc1 213065 342931530 /nfs/dbraw/zinc/93/15/30/342931530.db2.gz XQXPVVBIMDBYFF-UHFFFAOYSA-N -1 0 152.149 1.019 50 0 endogenous,world ADAARM Cc1ccc(/C=C/C(=O)[O-])o1 243961 342931964 /nfs/dbraw/zinc/93/19/64/342931964.db2.gz CQCKLDAUFPKXPU-SNAWJCMRSA-N -1 0 152.149 1.686 50 0 ADAARM Cc1c(C(=O)[O-])sc(=S)n1C 267519 342932398 /nfs/dbraw/zinc/93/23/98/342932398.db2.gz IKGSETBXWVRKLQ-UHFFFAOYSA-N -1 0 189.261 1.823 50 0 ADAARM COc1ccccc1O[C@@H](C)C(=O)[O-] 265139 342932508 /nfs/dbraw/zinc/93/25/08/342932508.db2.gz OPYAFQUFAKCNPN-ZETCQYMHSA-N -1 0 196.202 1.547 50 0 biogenic,in-vitro ADAARM COc1ccccc1OCCC(=O)[O-] 265141 342932521 /nfs/dbraw/zinc/93/25/21/342932521.db2.gz TXQJIMNDEHCONN-UHFFFAOYSA-N -1 0 196.202 1.549 50 0 biogenic ADAARM O=C([O-])c1cccc2ncccc12 253682 342932523 /nfs/dbraw/zinc/93/25/23/342932523.db2.gz RAYMXZBXQCGRGX-UHFFFAOYSA-N -1 0 173.171 1.933 50 0 in-vitro ADAARM C[S@@](=O)c1ccc(C(=O)[O-])s1 251236 342932564 /nfs/dbraw/zinc/93/25/64/342932564.db2.gz JFCJQPDUYJXENK-NSHDSACASA-N -1 0 190.245 1.184 50 0 ADAARM O=C([O-])C[C@@H]1OC(=O)c2ccccc21 309656 342933171 /nfs/dbraw/zinc/93/31/71/342933171.db2.gz FJWKEFBYCZSVNZ-QMMMGPOBSA-N -1 0 192.170 1.373 50 0 in-vitro ADAARM Cc1cc(C)n2c(=S)[n-]nc2n1 312529 342933183 /nfs/dbraw/zinc/93/31/83/342933183.db2.gz YINCJELKAOSUAF-UHFFFAOYSA-N -1 0 180.236 1.404 50 0 in-vitro ADAARM CC1(C)[C@]2(C)CC[C@@]1(C(=O)[O-])C[C@H]2O 299209 342933253 /nfs/dbraw/zinc/93/32/53/342933253.db2.gz XGYBHRIFVITMPY-ONOSFVFSSA-N -1 0 198.262 1.648 50 0 biogenic,in-vitro ADAARM O=C([O-])C[C@H]1OC(=O)c2ccccc21 309655 342933254 /nfs/dbraw/zinc/93/32/54/342933254.db2.gz FJWKEFBYCZSVNZ-MRVPVSSYSA-N -1 0 192.170 1.373 50 0 in-vitro ADAARM Cc1ccccc1CC(=O)[O-] 330698 342933258 /nfs/dbraw/zinc/93/32/58/342933258.db2.gz RZWGTXHSYZGXKF-UHFFFAOYSA-N -1 0 150.177 1.622 50 0 in-vitro ADAARM CC1(C)C[C@@H](C(=O)[O-])CCO1 323256 342933335 /nfs/dbraw/zinc/93/33/35/342933335.db2.gz GRROPKFZKZZTQE-LURJTMIESA-N -1 0 158.197 1.276 50 0 biogenic,in-vitro ADAARM Cc1cc(C)c(C(=O)[O-])cn1 331093 342933583 /nfs/dbraw/zinc/93/35/83/342933583.db2.gz DNXREYUMWKSTJU-UHFFFAOYSA-N -1 0 151.165 1.397 50 0 ADAARM O=C([O-])c1cccc2c1OCO2 332540 342933590 /nfs/dbraw/zinc/93/35/90/342933590.db2.gz DBUAYOWCIUQXQW-UHFFFAOYSA-N -1 0 166.132 1.114 50 0 biogenic,in-vitro ADAARM O=C([O-])c1cccc2cccnc12 331733 342933657 /nfs/dbraw/zinc/93/36/57/342933657.db2.gz QRDZFPUVLYEQTA-UHFFFAOYSA-N -1 0 173.171 1.933 50 0 in-vitro ADAARM C[C@H](Nc1ccccc1)C(=O)[O-] 332269 342933714 /nfs/dbraw/zinc/93/37/14/342933714.db2.gz XWKAVQKJQBISOL-ZETCQYMHSA-N -1 0 165.192 1.572 50 0 ADAARM O=C([O-])c1occc1Br 334387 342934135 /nfs/dbraw/zinc/93/41/35/342934135.db2.gz UZBGSJZFBUOJNE-UHFFFAOYSA-N -1 0 190.980 1.740 50 0 ADAARM O=C([O-])c1cc[nH]c(=S)c1 335023 342934138 /nfs/dbraw/zinc/93/41/38/342934138.db2.gz JWNJIHLSVXRMII-UHFFFAOYSA-N -1 0 155.178 1.069 50 0 in-vitro ADAARM CCCC12C3C4C1C1C2C3C41C(=O)[O-] 338807 342934342 /nfs/dbraw/zinc/93/43/42/342934342.db2.gz SXTNECOLQQITIY-UHFFFAOYSA-N -1 0 190.242 1.609 50 0 ADAARM COC1=CC=C(C(=O)[O-])CC=C1 343386 342934414 /nfs/dbraw/zinc/93/44/14/342934414.db2.gz ZUZCCIAFURUZTI-UHFFFAOYSA-N -1 0 166.176 1.488 50 0 ADAARM O=C([O-])c1ncccc1Cl 343396 342934416 /nfs/dbraw/zinc/93/44/16/342934416.db2.gz XTMUXJBJCMRWPG-UHFFFAOYSA-N -1 0 157.556 1.433 50 0 in-vitro ADAARM O=C([O-])c1noc2c1CCCC2 336991 342934424 /nfs/dbraw/zinc/93/44/24/342934424.db2.gz JKHQSWWAHWCDFB-UHFFFAOYSA-N -1 0 167.164 1.252 50 0 in-vitro ADAARM Cc1ncccc1C(=O)[O-] 336741 342934429 /nfs/dbraw/zinc/93/44/29/342934429.db2.gz HNTZKNJGAFJMHQ-UHFFFAOYSA-N -1 0 137.138 1.088 50 0 in-vitro ADAARM Cc1cccc(C)c1NCC(=O)[O-] 346130 342934697 /nfs/dbraw/zinc/93/46/97/342934697.db2.gz DMOQHEWCUXULLO-UHFFFAOYSA-N -1 0 179.219 1.800 50 0 in-vitro ADAARM CC1(C)Oc2ccc(C(=O)[O-])cc2O1 345598 342934747 /nfs/dbraw/zinc/93/47/47/342934747.db2.gz GMULXWRTLFQMEG-UHFFFAOYSA-N -1 0 194.186 1.892 50 0 in-vitro ADAARM CC1C[C@H]2CC(C(=O)[O-])C[C@@H](C1)C2=O 346168 342934792 /nfs/dbraw/zinc/93/47/92/342934792.db2.gz MVOOWHYJUOPORM-VGKQMMLZSA-N -1 0 196.246 1.712 50 0 ADAARM Cc1cc(C)n(C[C@H](C)C(=O)[O-])n1 377152 342935222 /nfs/dbraw/zinc/93/52/22/342935222.db2.gz JQGMPUXUJVGEAE-LURJTMIESA-N -1 0 182.223 1.221 50 0 in-vitro ADAARM Cc1nn(C(F)F)c(C)c1C(=O)[O-] 373346 342935231 /nfs/dbraw/zinc/93/52/31/342935231.db2.gz JXAVLZNYQFOKTR-UHFFFAOYSA-N -1 0 190.149 1.593 50 0 ADAARM Cc1cc(C)n(C[C@@H](C)C(=O)[O-])n1 377151 342935261 /nfs/dbraw/zinc/93/52/61/342935261.db2.gz JQGMPUXUJVGEAE-ZCFIWIBFSA-N -1 0 182.223 1.221 50 0 in-vitro ADAARM O=C([O-])c1nccc2ccccc12 388303 342935543 /nfs/dbraw/zinc/93/55/43/342935543.db2.gz XAAKCCMYRKZRAK-UHFFFAOYSA-N -1 0 173.171 1.933 50 0 in-vitro ADAARM Cc1ccc2onc(CC(=O)[O-])c2c1 385468 342935582 /nfs/dbraw/zinc/93/55/82/342935582.db2.gz DWBGJXYUEQQNNC-UHFFFAOYSA-N -1 0 191.186 1.763 50 0 in-vitro ADAARM C[C@H]1CCC[C@H](C(=O)[O-])C1 389541 342935941 /nfs/dbraw/zinc/93/59/41/342935941.db2.gz CIFSKZDQGRCLBN-BQBZGAKWSA-N -1 0 142.198 1.897 50 0 in-vitro ADAARM [O-]c1c(F)ccc(F)c1F 389657 342935922 /nfs/dbraw/zinc/93/59/22/342935922.db2.gz QSFGUSFDWCVXNR-UHFFFAOYSA-N -1 0 148.083 1.810 50 0 in-vitro ADAARM O=C([O-])CNc1ccccc1 389534 342935929 /nfs/dbraw/zinc/93/59/29/342935929.db2.gz NPKSPKHJBVJUKB-UHFFFAOYSA-N -1 0 151.165 1.183 50 0 in-vitro ADAARM CN(C)c1cccc(C(=O)[O-])c1 388581 342935975 /nfs/dbraw/zinc/93/59/75/342935975.db2.gz NEGFNJRAUMCZMY-UHFFFAOYSA-N -1 0 165.192 1.451 50 0 ADAARM CN(C)c1ccc(C(=O)[O-])cc1 388582 342935983 /nfs/dbraw/zinc/93/59/83/342935983.db2.gz YDIYEOMDOWUDTJ-UHFFFAOYSA-N -1 0 165.192 1.451 50 0 in-vivo ADAARM C[C@H]1CCCC[C@@H]1C(=O)[O-] 389537 342935984 /nfs/dbraw/zinc/93/59/84/342935984.db2.gz VSKXJRZPVDLHFY-BQBZGAKWSA-N -1 0 142.198 1.897 50 0 in-vitro ADAARM Cc1c(N)cccc1C(=O)[O-] 389566 342936019 /nfs/dbraw/zinc/93/60/19/342936019.db2.gz BYHMLZGICSEKIY-UHFFFAOYSA-N -1 0 151.165 1.275 50 0 in-vitro ADAARM CC1CCC(C(=O)[O-])CC1 389543 342936082 /nfs/dbraw/zinc/93/60/82/342936082.db2.gz QTDXSEZXAPHVBI-UHFFFAOYSA-N -1 0 142.198 1.897 50 0 ADAARM Cc1ccccc1N[C@@H](C)C(=O)[O-] 390056 342936331 /nfs/dbraw/zinc/93/63/31/342936331.db2.gz DLAWSMCMCKJYCA-QMMMGPOBSA-N -1 0 179.219 1.880 50 0 ADAARM COc1ccccc1CC(=O)[O-] 391189 342936356 /nfs/dbraw/zinc/93/63/56/342936356.db2.gz IVEWTCACRDEAOB-UHFFFAOYSA-N -1 0 166.176 1.322 50 0 in-vitro ADAARM Cc1ccccc1N[C@H](C)C(=O)[O-] 390057 342936359 /nfs/dbraw/zinc/93/63/59/342936359.db2.gz DLAWSMCMCKJYCA-MRVPVSSYSA-N -1 0 179.219 1.880 50 0 ADAARM C[C@]1(C(=O)[O-])C[C@H]2C=C[C@@H]1C2 392939 342936724 /nfs/dbraw/zinc/93/67/24/342936724.db2.gz JIHFJSOMLKXSSQ-OOZYFLPDSA-N -1 0 152.193 1.673 50 0 ADAARM CCCC(CCC)(C(N)=O)C(=O)[O-] 394258 342937128 /nfs/dbraw/zinc/93/71/28/342937128.db2.gz CDXGRRDBHYCNCP-UHFFFAOYSA-N -1 0 187.239 1.143 50 0 ADAARM CN(C)c1ccc(C(=O)[O-])c(O)c1 394833 342937401 /nfs/dbraw/zinc/93/74/01/342937401.db2.gz SJIDPEUJSIWFAE-UHFFFAOYSA-N -1 0 181.191 1.156 50 0 ADAARM O=[P@@H]([O-])[C@H](O)c1ccccc1 394980 342937414 /nfs/dbraw/zinc/93/74/14/342937414.db2.gz DPQYARCVTAMMLE-ZETCQYMHSA-N -1 0 172.120 1.145 50 0 in-vitro ADAARM O=[P@@H]([O-])[C@@H](O)c1ccccc1 394981 342937443 /nfs/dbraw/zinc/93/74/43/342937443.db2.gz DPQYARCVTAMMLE-SSDOTTSWSA-N -1 0 172.120 1.145 50 0 in-vitro ADAARM CCc1ccccc1C(=O)[O-] 396332 342937865 /nfs/dbraw/zinc/93/78/65/342937865.db2.gz CGMMPMYKMDITEA-UHFFFAOYSA-N -1 0 150.177 1.947 50 0 in-vitro ADAARM Cc1cc2c(cc1C(=O)[O-])OCO2 402243 342938319 /nfs/dbraw/zinc/93/83/19/342938319.db2.gz GHJXEUAYEHDQSZ-UHFFFAOYSA-N -1 0 180.159 1.422 50 0 ADAARM CCC(C)(C)C(=O)[O-] 404375 342938464 /nfs/dbraw/zinc/93/84/64/342938464.db2.gz VUAXHMVRKOTJKP-UHFFFAOYSA-N -1 0 116.160 1.507 50 0 in-vitro ADAARM Cc1cccc(CC(=O)[O-])c1 404470 342938520 /nfs/dbraw/zinc/93/85/20/342938520.db2.gz GJMPSRSMBJLKKB-UHFFFAOYSA-N -1 0 150.177 1.622 50 0 endogenous,in-man ADAARM CC(=O)Nc1cc(F)ccc1C(=O)[O-] 404042 342938523 /nfs/dbraw/zinc/93/85/23/342938523.db2.gz FQNDKDYHEFCPRW-UHFFFAOYSA-N -1 0 197.165 1.482 50 0 in-vitro ADAARM Cc1cc(C(=O)[O-])ccc1N 404288 342938570 /nfs/dbraw/zinc/93/85/70/342938570.db2.gz NHFKECPTBZZFBC-UHFFFAOYSA-N -1 0 151.165 1.275 50 0 in-vitro ADAARM Cc1ccc(C(=O)[O-])cc1F 404416 342938572 /nfs/dbraw/zinc/93/85/72/342938572.db2.gz XUQCONCMPCVUDM-UHFFFAOYSA-N -1 0 154.140 1.832 50 0 ADAARM Cc1cc(C(=O)[O-])ccc1F 403351 342938617 /nfs/dbraw/zinc/93/86/17/342938617.db2.gz VOCCEVKUXUIHOI-UHFFFAOYSA-N -1 0 154.140 1.832 50 0 in-vitro ADAARM CC(=O)Nc1ccc(C(=O)[O-])c(C)c1 404118 342938719 /nfs/dbraw/zinc/93/87/19/342938719.db2.gz AQPDTYYKDYMCTH-UHFFFAOYSA-N -1 0 193.202 1.652 50 0 in-vitro ADAARM [O-]c1c(F)c(F)cc(F)c1F 406984 342938774 /nfs/dbraw/zinc/93/87/74/342938774.db2.gz PBYIIRLNRCVTMQ-UHFFFAOYSA-N -1 0 166.073 1.949 50 0 in-vitro ADAARM CCNc1ccc(C(=O)[O-])cc1N 406642 342938809 /nfs/dbraw/zinc/93/88/09/342938809.db2.gz MHEGZWSPTDRZIS-UHFFFAOYSA-N -1 0 180.207 1.399 50 0 ADAARM CC1=C(C(=O)[O-])CCC1 406314 342938954 /nfs/dbraw/zinc/93/89/54/342938954.db2.gz QXKNDUSXGFIHHU-UHFFFAOYSA-N -1 0 126.155 1.571 50 0 in-vitro ADAARM CC1=CCC=C[C@H]1C(=O)[O-] 409313 342939137 /nfs/dbraw/zinc/93/91/37/342939137.db2.gz GYUSHSKDGRZQOB-SSDOTTSWSA-N -1 0 138.166 1.593 50 0 in-vitro ADAARM O=C([O-])Cc1cc(F)ccc1F 409282 342939237 /nfs/dbraw/zinc/93/92/37/342939237.db2.gz FKCRTRYQHZHXES-UHFFFAOYSA-N -1 0 172.130 1.592 50 0 ADAARM Oc1cccc(F)c1F 409209 342939243 /nfs/dbraw/zinc/93/92/43/342939243.db2.gz RPEPGIOVXBBUMJ-UHFFFAOYSA-N -1 0 130.093 1.670 50 0 in-vitro ADAARM COc1ccc(OC)c(C(=O)[O-])c1 409169 342939291 /nfs/dbraw/zinc/93/92/91/342939291.db2.gz NYJBTJMNTNCTCP-UHFFFAOYSA-N -1 0 182.175 1.402 50 0 in-vitro ADAARM Cc1nc(CC(=O)[O-])cs1 407385 342939305 /nfs/dbraw/zinc/93/93/05/342939305.db2.gz RJCFWJNYLJRLRC-UHFFFAOYSA-N -1 0 157.194 1.079 50 0 in-vitro ADAARM [O-]n1nnc2ccc3ccccc3c21 482070 342939628 /nfs/dbraw/zinc/93/96/28/342939628.db2.gz HMMSTXIQFCBSTL-UHFFFAOYSA-N -1 0 185.186 1.822 50 0 ADAARM CC[C@@]1(CCC(=O)[O-])CCOC1=O 409989 342939641 /nfs/dbraw/zinc/93/96/41/342939641.db2.gz JPPZIRTUCVSQHF-SECBINFHSA-N -1 0 186.207 1.195 50 0 ADAARM Cc1ccccc1O[C@@H](C)C(=O)[O-] 556191 342940672 /nfs/dbraw/zinc/94/06/72/342940672.db2.gz YIGXGYDKDDWZLS-QMMMGPOBSA-N -1 0 180.203 1.847 50 0 in-vitro ADAARM Cc1c(C(=O)[O-])oc2c1[C@@H](O)CCC2 531631 342940683 /nfs/dbraw/zinc/94/06/83/342940683.db2.gz OTWYAVWSDOKNFY-LURJTMIESA-N -1 0 196.202 1.656 50 0 ADAARM Cc1cc(=O)n(C(C)C)[n-]1 520947 342940714 /nfs/dbraw/zinc/94/07/14/342940714.db2.gz IJVWPGWWDFXPOO-UHFFFAOYSA-N -1 0 140.186 1.003 50 0 ADAARM Cc1c(C(=O)[O-])oc2c1C(=O)CCC2 533068 342940754 /nfs/dbraw/zinc/94/07/54/342940754.db2.gz ZPTMWVDSVJOEEB-UHFFFAOYSA-N -1 0 194.186 1.805 50 0 in-vitro ADAARM C[C@H](CC(=O)[O-])c1ccc(O)cc1 519632 342940879 /nfs/dbraw/zinc/94/08/79/342940879.db2.gz JZOJWPRZSMYTTI-SSDOTTSWSA-N -1 0 180.203 1.970 50 0 biogenic ADAARM Cc1ccccc1O[C@H](C)C(=O)[O-] 556192 342940892 /nfs/dbraw/zinc/94/08/92/342940892.db2.gz YIGXGYDKDDWZLS-MRVPVSSYSA-N -1 0 180.203 1.847 50 0 in-vitro ADAARM Cc1ccn2cc(C(=O)[O-])nc2c1 780192 342941100 /nfs/dbraw/zinc/94/11/00/342941100.db2.gz GWOWWQVYWZHBRI-UHFFFAOYSA-N -1 0 176.175 1.341 50 0 in-vitro ADAARM Cc1nn(CCC(=O)[O-])c(C)c1C 818981 342941482 /nfs/dbraw/zinc/94/14/82/342941482.db2.gz QYIVFNLMLRHHDH-UHFFFAOYSA-N -1 0 182.223 1.283 50 0 in-vitro ADAARM Cc1cc(C)n([C@H](C)CC(=O)[O-])n1 818921 342941521 /nfs/dbraw/zinc/94/15/21/342941521.db2.gz GYVAKPNKPFFABF-MRVPVSSYSA-N -1 0 182.223 1.536 50 0 in-vitro ADAARM Cc1cccc(CCC(=O)[O-])n1 873816 342941546 /nfs/dbraw/zinc/94/15/46/342941546.db2.gz PJMIURVMDXNNSP-UHFFFAOYSA-N -1 0 165.192 1.407 50 0 in-vitro ADAARM C[C@H]1CCc2onc(C(=O)[O-])c2C1 818995 342941554 /nfs/dbraw/zinc/94/15/54/342941554.db2.gz JEQXRRWEGDTRIC-YFKPBYRVSA-N -1 0 181.191 1.498 50 0 in-vitro ADAARM Cc1cc(C)n([C@@H](C)CC(=O)[O-])n1 818920 342941565 /nfs/dbraw/zinc/94/15/65/342941565.db2.gz GYVAKPNKPFFABF-QMMMGPOBSA-N -1 0 182.223 1.536 50 0 in-vitro ADAARM Cc1noc(C)c1CCC(=O)[O-] 814060 342941567 /nfs/dbraw/zinc/94/15/67/342941567.db2.gz KSKLKJYVYVPIFW-UHFFFAOYSA-N -1 0 169.180 1.309 50 0 in-vitro ADAARM CCc1oc(C(=O)[O-])cc1COC 811727 342941597 /nfs/dbraw/zinc/94/15/97/342941597.db2.gz LNTFJABOWLAOHQ-UHFFFAOYSA-N -1 0 184.191 1.687 50 0 ADAARM CCn1nc(C)c(C(=O)[O-])c1C 874629 342941598 /nfs/dbraw/zinc/94/15/98/342941598.db2.gz UFMMFQJSODNLIG-UHFFFAOYSA-N -1 0 168.196 1.218 50 0 in-vitro ADAARM Cc1nc2cc(C(=O)[O-])ccc2[nH]1 873422 342941606 /nfs/dbraw/zinc/94/16/06/342941606.db2.gz GZHWABCBKGMLIE-UHFFFAOYSA-N -1 0 176.175 1.570 50 0 in-vitro ADAARM O=C([O-])CNc1ccc(F)cc1 874202 342941714 /nfs/dbraw/zinc/94/17/14/342941714.db2.gz ZFIMCCCQJDZLCT-UHFFFAOYSA-N -1 0 169.155 1.322 50 0 in-vitro ADAARM Cc1nn([C@H](C)CC(=O)[O-])c(C)c1C 818983 342941734 /nfs/dbraw/zinc/94/17/34/342941734.db2.gz OZPVUHXYZAMXDY-ZCFIWIBFSA-N -1 0 196.250 1.844 50 0 ADAARM Cc1nn([C@@H](C)CC(=O)[O-])c(C)c1C 818982 342941743 /nfs/dbraw/zinc/94/17/43/342941743.db2.gz OZPVUHXYZAMXDY-LURJTMIESA-N -1 0 196.250 1.844 50 0 ADAARM Cc1cccc(O)c1C(=O)[O-] 901434 342942009 /nfs/dbraw/zinc/94/20/09/342942009.db2.gz HCJMNOSIAGSZBM-UHFFFAOYSA-N -1 0 152.149 1.399 50 0 biogenic,in-vitro ADAARM O=C([O-])CC(=O)c1ccccc1 896629 342942059 /nfs/dbraw/zinc/94/20/59/342942059.db2.gz HXUIDZOMTRMIOE-UHFFFAOYSA-N -1 0 164.160 1.344 50 0 in-vitro ADAARM C[C@H](C(=O)[O-])c1ccc(O)cc1 901641 342942094 /nfs/dbraw/zinc/94/20/94/342942094.db2.gz ZHMMPVANGNPCBW-LURJTMIESA-N -1 0 166.176 1.580 50 0 endogenous,in-man ADAARM CC(C)=CC(=O)[O-] 967396 342942496 /nfs/dbraw/zinc/94/24/96/342942496.db2.gz YYPNJNDODFVZLE-UHFFFAOYSA-N -1 0 100.117 1.037 50 0 endogenous,in-man ADAARM Cc1ccc2[nH]c(CC(=O)[O-])nc2c1 974695 342942845 /nfs/dbraw/zinc/94/28/45/342942845.db2.gz RFHWILNBDMLOHI-UHFFFAOYSA-N -1 0 190.202 1.498 50 0 biogenic,in-vitro ADAARM Cc1noc(C(F)(F)F)c1C(=O)[O-] 1039634 342943127 /nfs/dbraw/zinc/94/31/27/342943127.db2.gz OVSIITLIIHGESH-UHFFFAOYSA-N -1 0 195.096 1.700 50 0 in-vitro ADAARM Cc1nnc(SCC(=O)[O-])s1 1097786 342943709 /nfs/dbraw/zinc/94/37/09/342943709.db2.gz DJBLVKBSHOUHAF-UHFFFAOYSA-N -1 0 190.249 1.023 50 0 in-vitro ADAARM O=C([O-])C[C@@H]1C[C@@H]2CC[C@H]1C2 1317723 342944372 /nfs/dbraw/zinc/94/43/72/342944372.db2.gz FYHBMPWRHCWNBC-CSMHCCOUSA-N -1 0 154.209 1.897 50 0 ADAARM Cc1ccn2c(F)c(C(=O)[O-])nc2c1 1420895 342945266 /nfs/dbraw/zinc/94/52/66/342945266.db2.gz QGTMCQZLKZQARU-UHFFFAOYSA-N -1 0 194.165 1.480 50 0 in-vitro ADAARM Cc1[nH]c(C=O)c(C)c1CCC(=O)[O-] 1433106 342945332 /nfs/dbraw/zinc/94/53/32/342945332.db2.gz RUILENPFHDHTRC-UHFFFAOYSA-N -1 0 195.218 1.461 50 0 in-vitro ADAARM Cc1ccc(O[C@H](C)C(=O)[O-])cc1 1459065 342945641 /nfs/dbraw/zinc/94/56/41/342945641.db2.gz BTQZPXFENISXER-MRVPVSSYSA-N -1 0 180.203 1.847 50 0 in-vitro ADAARM Cc1nc(C(=O)[O-])c(C(F)(F)F)o1 1494937 342945845 /nfs/dbraw/zinc/94/58/45/342945845.db2.gz CPJRDBNLRNFKFI-UHFFFAOYSA-N -1 0 195.096 1.700 50 0 in-vitro ADAARM Cc1cccc(O[C@H](C)C(=O)[O-])c1 1459067 342945854 /nfs/dbraw/zinc/94/58/54/342945854.db2.gz NVECNFGARHPBLU-MRVPVSSYSA-N -1 0 180.203 1.847 50 0 in-vitro ADAARM CC(C)OP(=O)([O-])OC(C)C 1529594 342946546 /nfs/dbraw/zinc/94/65/46/342946546.db2.gz WZPMZMCZAGFKOC-UHFFFAOYSA-N -1 0 182.156 1.937 50 0 in-vitro ADAARM CCCCCC(=O)[O-] 1529230 342946574 /nfs/dbraw/zinc/94/65/74/342946574.db2.gz FUZZWVXGSFPDMH-UHFFFAOYSA-N -1 0 116.160 1.651 50 0 endogenous,in-man ADAARM CNc1ccc(CC(=O)[O-])cc1 1560197 342947302 /nfs/dbraw/zinc/94/73/02/342947302.db2.gz NJEQMJPXRHIYMD-UHFFFAOYSA-N -1 0 165.192 1.355 50 0 ADAARM Cc1cccc(S(=O)(=O)[O-])c1 1562016 342947423 /nfs/dbraw/zinc/94/74/23/342947423.db2.gz JDQDSEVNMTYMOC-UHFFFAOYSA-N -1 0 172.205 1.242 50 0 ADAARM Nc1ccc(F)cc1[S-] 1559798 342947479 /nfs/dbraw/zinc/94/74/79/342947479.db2.gz UPEWNVDJDYMWIV-UHFFFAOYSA-N -1 0 143.186 1.697 50 0 in-vitro ADAARM CC(C)O[P@@](C)(=O)[O-] 1565221 342947753 /nfs/dbraw/zinc/94/77/53/342947753.db2.gz GHZKGHQGPXBWSN-UHFFFAOYSA-N -1 0 138.103 1.227 50 0 ADAARM Cc1[nH]ccc1C(=O)[O-] 1574411 342948525 /nfs/dbraw/zinc/94/85/25/342948525.db2.gz YBJBJOLFTYIFKP-UHFFFAOYSA-N -1 0 125.127 1.021 50 0 in-vitro ADAARM CCCCSCCC(=O)[O-] 1586794 342949556 /nfs/dbraw/zinc/94/95/56/342949556.db2.gz TUUHTXRXGNYVMY-UHFFFAOYSA-N -1 0 162.254 1.994 50 0 in-vitro ADAARM O=Cc1cccc(C=O)c1[O-] 1595540 342950279 /nfs/dbraw/zinc/95/02/79/342950279.db2.gz JJOPQMAMJLOGFB-UHFFFAOYSA-N -1 0 150.133 1.017 50 0 in-vitro ADAARM Cc1ccc(CC(=O)[O-])o1 1595537 342950292 /nfs/dbraw/zinc/95/02/92/342950292.db2.gz TZRHDOORWZCBGT-UHFFFAOYSA-N -1 0 140.138 1.215 50 0 in-vitro ADAARM C[P@](=O)([O-])c1ccccc1 1595411 342950313 /nfs/dbraw/zinc/95/03/13/342950313.db2.gz RMJCJLHZCBFPDN-UHFFFAOYSA-N -1 0 156.121 1.212 50 0 ADAARM CC1(C)C[C@H]1C(=O)[O-] 1598141 342950674 /nfs/dbraw/zinc/95/06/74/342950674.db2.gz BFNMOMYTTGHNGJ-BYPYZUCNSA-N -1 0 114.144 1.117 50 0 in-vitro ADAARM CN(C)C(=O)c1ccccc1C(=O)[O-] 1600221 342951131 /nfs/dbraw/zinc/95/11/31/342951131.db2.gz MMJYFEBZBADSNQ-UHFFFAOYSA-N -1 0 193.202 1.087 50 0 in-vitro ADAARM O=C([O-])c1ccccc1NO 1601272 342951133 /nfs/dbraw/zinc/95/11/33/342951133.db2.gz JKRIWPXSEMPTNP-UHFFFAOYSA-N -1 0 153.137 1.186 50 0 in-vitro ADAARM C[C@H]1CCC[C@@H]1C(=O)[O-] 1602499 342951240 /nfs/dbraw/zinc/95/12/40/342951240.db2.gz YDUMDNFZGQAOJB-WDSKDSINSA-N -1 0 128.171 1.507 50 0 in-vitro ADAARM CCc1ccccc1OCC(=O)[O-] 1600212 342951306 /nfs/dbraw/zinc/95/13/06/342951306.db2.gz DIJUOSYHQYABQM-UHFFFAOYSA-N -1 0 180.203 1.712 50 0 in-vitro ADAARM Cc1cc(O)c(C(=O)[O-])cc1C 1609711 342951961 /nfs/dbraw/zinc/95/19/61/342951961.db2.gz VFIVMIIQIYPVCM-UHFFFAOYSA-N -1 0 166.176 1.707 50 0 ADAARM CCc1ccc(C(=O)[O-])c(O)c1 1609713 342951964 /nfs/dbraw/zinc/95/19/64/342951964.db2.gz GGSAASVFCYXBCT-UHFFFAOYSA-N -1 0 166.176 1.653 50 0 in-vitro ADAARM Cc1ccc(C)c(C(=O)[O-])c1O 1609712 342952031 /nfs/dbraw/zinc/95/20/31/342952031.db2.gz SDQFDFFLPQFIHQ-UHFFFAOYSA-N -1 0 166.176 1.707 50 0 in-vitro ADAARM O=C([O-])CNc1ccc(Cl)cc1 1628086 342953026 /nfs/dbraw/zinc/95/30/26/342953026.db2.gz FWALJUXKWWBNEO-UHFFFAOYSA-N -1 0 185.610 1.837 50 0 in-vitro ADAARM Nc1ccc2c(C(=O)[O-])c[nH]c2c1 1631245 342953096 /nfs/dbraw/zinc/95/30/96/342953096.db2.gz LOPPIPLZGUYXJD-UHFFFAOYSA-N -1 0 176.175 1.448 50 0 in-vitro ADAARM Cc1ccc(O)c(C=O)c1 1632715 342953380 /nfs/dbraw/zinc/95/33/80/342953380.db2.gz ILEIUTCVWLYZOM-UHFFFAOYSA-N -1 0 136.150 1.513 50 0 in-vitro ADAARM CC/C=C/C(=O)[O-] 1634091 342953471 /nfs/dbraw/zinc/95/34/71/342953471.db2.gz YIYBQIKDCADOSF-ONEGZZNKSA-N -1 0 100.117 1.037 50 0 endogenous,in-man ADAARM O=C([O-])C(Cl)=C(Cl)Cl 1641050 342953698 /nfs/dbraw/zinc/95/36/98/342953698.db2.gz WMUBNWIGNSIRDH-UHFFFAOYSA-N -1 0 175.398 1.957 50 0 ADAARM Cc1ccc(CC(=O)[O-])cc1C 1649047 342954371 /nfs/dbraw/zinc/95/43/71/342954371.db2.gz OTTPBKINJOYJGW-UHFFFAOYSA-N -1 0 164.204 1.931 50 0 biogenic,in-vitro ADAARM CC1=CC[C@H](C(=O)[O-])CC1 1654152 342954580 /nfs/dbraw/zinc/95/45/80/342954580.db2.gz OYOQOLNBTPTFEM-ZETCQYMHSA-N -1 0 140.182 1.817 50 0 in-vitro ADAARM CC(=O)CCCCC(=O)[O-] 1664508 342955117 /nfs/dbraw/zinc/95/51/17/342955117.db2.gz IZOQMUVIDMLRDC-UHFFFAOYSA-N -1 0 144.170 1.220 50 0 ADAARM Cc1ccc([C@](C)([NH3+])C(=O)[O-])cc1 1665628 342955133 /nfs/dbraw/zinc/95/51/33/342955133.db2.gz KTSIQFUCAZXVBY-JTQLQIEISA-N -1 0 179.219 1.254 50 0 in-vitro ADAARM Cc1ccc(O)cc1C(=O)[O-] 1668680 342955929 /nfs/dbraw/zinc/95/59/29/342955929.db2.gz ZIOYQUNKXJQXQY-UHFFFAOYSA-N -1 0 152.149 1.399 50 0 biogenic,in-vitro ADAARM CCCCSCC(=O)[O-] 1674076 342956756 /nfs/dbraw/zinc/95/67/56/342956756.db2.gz ILLCGAJCYFLVSV-UHFFFAOYSA-N -1 0 148.227 1.604 50 0 in-vitro ADAARM CCC(=O)Oc1ccccc1C(=O)[O-] 1676317 342957120 /nfs/dbraw/zinc/95/71/20/342957120.db2.gz MDLKHAVFIDFTBO-UHFFFAOYSA-N -1 0 194.186 1.700 50 0 in-vitro ADAARM Cc1ccc(CC(=O)[O-])c(C)c1 1677440 342957293 /nfs/dbraw/zinc/95/72/93/342957293.db2.gz MWBXCWLRASBZFB-UHFFFAOYSA-N -1 0 164.204 1.931 50 0 in-vitro ADAARM Cc1ccc(NCC(=O)[O-])cc1 1682041 342957972 /nfs/dbraw/zinc/95/79/72/342957972.db2.gz CTFOHWIEFNJZHC-UHFFFAOYSA-N -1 0 165.192 1.492 50 0 in-vitro ADAARM Cc1cc(N)ccc1C(=O)[O-] 1681308 342958058 /nfs/dbraw/zinc/95/80/58/342958058.db2.gz XRSQZFJLEPBPOZ-UHFFFAOYSA-N -1 0 151.165 1.275 50 0 in-vitro ADAARM Cc1cc(N)c(C(=O)[O-])cc1C 1686187 342958469 /nfs/dbraw/zinc/95/84/69/342958469.db2.gz REBBDMHTSKPGCO-UHFFFAOYSA-N -1 0 165.192 1.584 50 0 ADAARM C[C@H](OCc1ccccc1)C(=O)[O-] 1689116 342958834 /nfs/dbraw/zinc/95/88/34/342958834.db2.gz XWAVPOFYNPXXEL-QMMMGPOBSA-N -1 0 180.203 1.676 50 0 in-vitro ADAARM Cc1ccc(S(=O)(=O)[O-])c(C)c1 1693318 342959355 /nfs/dbraw/zinc/95/93/55/342959355.db2.gz CHZLVSBMXZSPNN-UHFFFAOYSA-N -1 0 186.232 1.550 50 0 in-vitro ADAARM C[C@H](Cc1ccco1)C(=O)[O-] 1695061 342959701 /nfs/dbraw/zinc/95/97/01/342959701.db2.gz BAMODTDOWULALQ-ZCFIWIBFSA-N -1 0 154.165 1.543 50 0 ADAARM Cc1c(O)cccc1C(=O)[O-] 1698894 342959925 /nfs/dbraw/zinc/95/99/25/342959925.db2.gz RIERSGULWXEJKL-UHFFFAOYSA-N -1 0 152.149 1.399 50 0 in-vitro ADAARM Cc1cc(C)c(C(=O)[O-])c(O)c1 1701221 342960407 /nfs/dbraw/zinc/96/04/07/342960407.db2.gz OQDPLEDHXOOBPW-UHFFFAOYSA-N -1 0 166.176 1.707 50 0 ADAARM Cc1cc(C(=O)[O-])sn1 1709550 342960990 /nfs/dbraw/zinc/96/09/90/342960990.db2.gz YANZAAFELHVNQZ-UHFFFAOYSA-N -1 0 143.167 1.150 50 0 ADAARM CC(C)OC(=S)[S-] 1706841 342961014 /nfs/dbraw/zinc/96/10/14/342961014.db2.gz UOJYYXATTMQQNA-UHFFFAOYSA-N -1 0 136.241 1.626 50 0 in-vitro ADAARM CCCCCOCC(=O)[O-] 1712887 342961363 /nfs/dbraw/zinc/96/13/63/342961363.db2.gz YIKIRNROKVZLML-UHFFFAOYSA-N -1 0 146.186 1.278 50 0 ADAARM Cc1cc(C)c([C@@H](O)C(=O)[O-])c(C)c1 1715278 342961661 /nfs/dbraw/zinc/96/16/61/342961661.db2.gz IRQXVXUXARGLQG-SNVBAGLBSA-N -1 0 194.230 1.730 50 0 ADAARM Cc1cccc([C@@H](O)C(=O)[O-])c1 1715279 342961680 /nfs/dbraw/zinc/96/16/80/342961680.db2.gz ASTGXUHKUFFOQX-MRVPVSSYSA-N -1 0 166.176 1.113 50 0 ADAARM CCc1ccc([C@@H](O)C(=O)[O-])cc1 1715280 342961699 /nfs/dbraw/zinc/96/16/99/342961699.db2.gz PLHZACRKKPHOIT-SECBINFHSA-N -1 0 180.203 1.367 50 0 ADAARM CN(CC(=O)[O-])c1ccccc1 1716710 342961737 /nfs/dbraw/zinc/96/17/37/342961737.db2.gz DVYVBENBIMEAJZ-UHFFFAOYSA-N -1 0 165.192 1.207 50 0 in-vitro ADAARM Cc1ccc([C@@H](O)C(=O)[O-])cc1 1715277 342961838 /nfs/dbraw/zinc/96/18/38/342961838.db2.gz SFGURAWGCAPHON-MRVPVSSYSA-N -1 0 166.176 1.113 50 0 in-vitro ADAARM CCCC(=O)CCCC(=O)[O-] 1719144 342961882 /nfs/dbraw/zinc/96/18/82/342961882.db2.gz OHGVWVVPDOAZSH-UHFFFAOYSA-N -1 0 158.197 1.611 50 0 ADAARM CCCCC(=O)CCC(=O)[O-] 1719143 342961935 /nfs/dbraw/zinc/96/19/35/342961935.db2.gz RITBMTJPNSJVHF-UHFFFAOYSA-N -1 0 158.197 1.611 50 0 ADAARM Cc1cc(C(=O)[O-])c(C)cc1N 1724371 342962436 /nfs/dbraw/zinc/96/24/36/342962436.db2.gz HSYBVYPGCXPQCA-UHFFFAOYSA-N -1 0 165.192 1.584 50 0 ADAARM Cc1ccc(C(=O)[O-])c(N)c1C 1722298 342962524 /nfs/dbraw/zinc/96/25/24/342962524.db2.gz MUOBMUYSNYMSDM-UHFFFAOYSA-N -1 0 165.192 1.584 50 0 in-vitro ADAARM O=c1[n-]nc(CCc2ccccc2)o1 1729027 342962648 /nfs/dbraw/zinc/96/26/48/342962648.db2.gz ISDQJYLHCJZIIR-UHFFFAOYSA-N -1 0 190.202 1.148 50 0 ADAARM Cc1cc(N)ccc1/C=C/C(=O)[O-] 1726444 342962706 /nfs/dbraw/zinc/96/27/06/342962706.db2.gz AEPKGTYUARTIMM-HWKANZROSA-N -1 0 177.203 1.675 50 0 ADAARM C[C@]1(C(=O)[O-])O[C@@H]1c1ccccc1 1733939 342963046 /nfs/dbraw/zinc/96/30/46/342963046.db2.gz UPEAOFCHTFWNFG-SCZZXKLOSA-N -1 0 178.187 1.601 50 0 in-vitro ADAARM CC(C)[C@H](C)CC(=O)[O-] 1733920 342963203 /nfs/dbraw/zinc/96/32/03/342963203.db2.gz GETAKGOKCSRVLZ-ZCFIWIBFSA-N -1 0 130.187 1.753 50 0 ADAARM CNC(=O)Nc1cccc(C(=O)[O-])c1 1739357 342963368 /nfs/dbraw/zinc/96/33/68/342963368.db2.gz OZMAIYZLSWWAGU-UHFFFAOYSA-N -1 0 194.190 1.136 50 0 in-vitro ADAARM CC(C)[C@@H](F)C(=O)[O-] 1736843 342963437 /nfs/dbraw/zinc/96/34/37/342963437.db2.gz DPPSUGSPUHMWEH-SCSAIBSYSA-N -1 0 120.123 1.065 50 0 in-vitro ADAARM CCCC[C@H](F)C(=O)[O-] 1736845 342963537 /nfs/dbraw/zinc/96/35/37/342963537.db2.gz CDWPBSAPAJJTHA-YFKPBYRVSA-N -1 0 134.150 1.599 50 0 ADAARM CCc1ccc(S(=O)(=O)[O-])cc1 1768007 342964446 /nfs/dbraw/zinc/96/44/46/342964446.db2.gz BRIXOPDYGQCZFO-UHFFFAOYSA-N -1 0 186.232 1.496 50 0 ADAARM CCCC/C=C/C(=O)[O-] 1765586 342964495 /nfs/dbraw/zinc/96/44/95/342964495.db2.gz YURNCBVQZBJDAJ-AATRIKPKSA-N -1 0 128.171 1.817 50 0 endogenous,in-man ADAARM Cc1cc(N(C)C)ccc1[P@@H](=O)[O-] 1846509 342964647 /nfs/dbraw/zinc/96/46/47/342964647.db2.gz KISUENOXDRDPHR-UHFFFAOYSA-N -1 0 199.190 1.153 50 0 in-man ADAARM Cc1cc(C(=O)[O-])ccc1O 1846606 342964802 /nfs/dbraw/zinc/96/48/02/342964802.db2.gz LTFHNKUKQYVHDX-UHFFFAOYSA-N -1 0 152.149 1.399 50 0 endogenous,in-man ADAARM CCC(=O)c1ccccc1C(=O)[O-] 1841297 342964974 /nfs/dbraw/zinc/96/49/74/342964974.db2.gz JYBOOAWVGOYQFU-UHFFFAOYSA-N -1 0 178.187 1.978 50 0 in-vitro ADAARM C[C@H](C(=O)[O-])c1ccc(N)cc1 2001346 342966032 /nfs/dbraw/zinc/96/60/32/342966032.db2.gz WOMVICAMAQURRN-LURJTMIESA-N -1 0 165.192 1.457 50 0 ADAARM Cc1cccc(C)c1S(=O)(=O)[O-] 2013570 342966455 /nfs/dbraw/zinc/96/64/55/342966455.db2.gz BRETYAHLENMEAI-UHFFFAOYSA-N -1 0 186.232 1.550 50 0 ADAARM CC[C@H](C(=O)[O-])c1ccc(N)cc1 2011470 342966530 /nfs/dbraw/zinc/96/65/30/342966530.db2.gz WAPLXGPARWRGJO-VIFPVBQESA-N -1 0 179.219 1.847 50 0 in-vitro ADAARM CCCCCC[C@@H](O)CC(=O)[O-] 2009964 342966532 /nfs/dbraw/zinc/96/65/32/342966532.db2.gz XBUXARJOYUQNTC-MRVPVSSYSA-N -1 0 174.240 1.792 50 0 endogenous,in-man ADAARM CC(C)[C@@H](C)C(=O)[O-] 2019248 342966782 /nfs/dbraw/zinc/96/67/82/342966782.db2.gz XFOASZQZPWEJAA-RXMQYKEDSA-N -1 0 116.160 1.363 50 0 in-vitro ADAARM CCCCC[C@H](O)CC(=O)[O-] 2019242 342966784 /nfs/dbraw/zinc/96/67/84/342966784.db2.gz NDPLAKGOSZHTPH-ZETCQYMHSA-N -1 0 160.213 1.402 50 0 endogenous,in-man ADAARM CC(C)[C@H](C)C(=O)[O-] 2019249 342966806 /nfs/dbraw/zinc/96/68/06/342966806.db2.gz XFOASZQZPWEJAA-YFKPBYRVSA-N -1 0 116.160 1.363 50 0 in-vitro ADAARM CCCC[C@@H](F)C(=O)[O-] 2035655 342967926 /nfs/dbraw/zinc/96/79/26/342967926.db2.gz CDWPBSAPAJJTHA-RXMQYKEDSA-N -1 0 134.150 1.599 50 0 ADAARM Cc1ncsc1CC(=O)[O-] 2037333 342968154 /nfs/dbraw/zinc/96/81/54/342968154.db2.gz BHYWREOEQYCKSC-UHFFFAOYSA-N -1 0 157.194 1.079 50 0 in-vitro ADAARM CC1(CC(=O)[O-])Oc2ccccc2O1 2037814 342968233 /nfs/dbraw/zinc/96/82/33/342968233.db2.gz KBBSSMZKVMEGDK-UHFFFAOYSA-N -1 0 194.186 1.649 50 0 ADAARM CC1=CC[C@@H](C(=O)[O-])CC1 2037930 342968276 /nfs/dbraw/zinc/96/82/76/342968276.db2.gz OYOQOLNBTPTFEM-SSDOTTSWSA-N -1 0 140.182 1.817 50 0 in-vitro ADAARM CCC(=O)c1ccc(C(=O)[O-])cc1 2038006 342968298 /nfs/dbraw/zinc/96/82/98/342968298.db2.gz MQZBJHMHKZVYHB-UHFFFAOYSA-N -1 0 178.187 1.978 50 0 in-vitro ADAARM CC(C)[C@@H](C)CC(=O)[O-] 2042250 342968889 /nfs/dbraw/zinc/96/88/89/342968889.db2.gz GETAKGOKCSRVLZ-LURJTMIESA-N -1 0 130.187 1.753 50 0 ADAARM CC1(C)[C@]2(C(=O)[O-])CC[C@@]1(C)[C@@H](O)C2 2137350 342969783 /nfs/dbraw/zinc/96/97/83/342969783.db2.gz XGYBHRIFVITMPY-BKDNQFJXSA-N -1 0 198.262 1.648 50 0 ADAARM C[C@@]1(C(=O)[O-])C[C@@H]2C=C[C@H]1C2 2149880 342970181 /nfs/dbraw/zinc/97/01/81/342970181.db2.gz JIHFJSOMLKXSSQ-BKPPORCPSA-N -1 0 152.193 1.673 50 0 ADAARM C[C@H](C(=O)[O-])C(=O)c1ccccc1 2163692 342970127 /nfs/dbraw/zinc/97/01/27/342970127.db2.gz VNCQTTDYACAVDT-ZETCQYMHSA-N -1 0 178.187 1.590 50 0 ADAARM Cc1ccc(CC(=O)[O-])cc1 2504407 342972647 /nfs/dbraw/zinc/97/26/47/342972647.db2.gz GXXXUZIRGXYDFP-UHFFFAOYSA-N -1 0 150.177 1.622 50 0 ADAARM Cc1ccc(CC(=O)C(=O)[O-])cc1 2169686 342970929 /nfs/dbraw/zinc/97/09/29/342970929.db2.gz PNRQUSIPQQXINE-UHFFFAOYSA-N -1 0 178.187 1.191 50 0 biogenic ADAARM Cc1cc(C(=O)[O-])cc(Cl)c1N 2243830 342971161 /nfs/dbraw/zinc/97/11/61/342971161.db2.gz QDVXQZIEVDLRRT-UHFFFAOYSA-N -1 0 185.610 1.929 50 0 in-vitro ADAARM CC/C=C(\C)C(=O)[O-] 2242697 342971302 /nfs/dbraw/zinc/97/13/02/342971302.db2.gz JJYWRQLLQAKNAD-SNAWJCMRSA-N -1 0 114.144 1.427 50 0 biogenic ADAARM Cc1ccc(CC(=O)[O-])c(F)c1 2243233 342971407 /nfs/dbraw/zinc/97/14/07/342971407.db2.gz JAUQBMIRVXYHIV-UHFFFAOYSA-N -1 0 168.167 1.761 50 0 in-vitro ADAARM Cc1cc(F)cc(CC(=O)[O-])c1 2243222 342971415 /nfs/dbraw/zinc/97/14/15/342971415.db2.gz GDUUQFGFHKTVEB-UHFFFAOYSA-N -1 0 168.167 1.761 50 0 in-vitro ADAARM Cc1cc(C(=O)[O-])cs1 2383077 342971768 /nfs/dbraw/zinc/97/17/68/342971768.db2.gz VFORWJLUXKGLAH-UHFFFAOYSA-N -1 0 142.179 1.755 50 0 in-vitro ADAARM CCC(CC)CC(=O)[O-] 2383169 342971812 /nfs/dbraw/zinc/97/18/12/342971812.db2.gz ATUUSOSLBXVJKL-UHFFFAOYSA-N -1 0 130.187 1.897 50 0 in-vitro ADAARM CCn1cc(/C=C/C(=O)[O-])c(C)n1 2389257 342971913 /nfs/dbraw/zinc/97/19/13/342971913.db2.gz HCQQCFZNYLKPOS-SNAWJCMRSA-N -1 0 180.207 1.309 50 0 in-vitro ADAARM CCC/C(C)=C/C(=O)[O-] 2388364 342971964 /nfs/dbraw/zinc/97/19/64/342971964.db2.gz NTWSIWWJPQHFTO-AATRIKPKSA-N -1 0 128.171 1.817 50 0 in-vitro ADAARM CCn1ncc(/C=C/C(=O)[O-])c1C 2389262 342971974 /nfs/dbraw/zinc/97/19/74/342971974.db2.gz YUDAQQKQCULJEW-SNAWJCMRSA-N -1 0 180.207 1.309 50 0 ADAARM Cc1cccc2c1C(=O)C(=O)N2 2473580 342972346 /nfs/dbraw/zinc/97/23/46/342972346.db2.gz KDICASSDSSYKMK-UHFFFAOYSA-N -1 0 161.160 1.130 50 0 in-vitro ADAARM CC1CCC(C(=O)NCC(=O)[O-])CC1 2492197 342972567 /nfs/dbraw/zinc/97/25/67/342972567.db2.gz LGKJOTKXLOXQEG-UHFFFAOYSA-N -1 0 199.250 1.014 50 0 ADAARM CCc1ccc(/C=C/C(=O)[O-])o1 2504896 342972724 /nfs/dbraw/zinc/97/27/24/342972724.db2.gz COIVWIYBIUGQGM-AATRIKPKSA-N -1 0 166.176 1.940 50 0 in-vitro ADAARM Cc1cc(F)ccc1CC(=O)[O-] 2509983 342973031 /nfs/dbraw/zinc/97/30/31/342973031.db2.gz KOZXQTAPRQFRLT-UHFFFAOYSA-N -1 0 168.167 1.761 50 0 in-vitro ADAARM Cc1c(F)cccc1CC(=O)[O-] 2510749 342973286 /nfs/dbraw/zinc/97/32/86/342973286.db2.gz ZESQUNYKCICBQB-UHFFFAOYSA-N -1 0 168.167 1.761 50 0 in-vitro ADAARM Cc1cccc([C@H](O)C(=O)[O-])c1 2511050 342973347 /nfs/dbraw/zinc/97/33/47/342973347.db2.gz ASTGXUHKUFFOQX-QMMMGPOBSA-N -1 0 166.176 1.113 50 0 ADAARM CCc1noc(CC)c1CCC(=O)[O-] 2510913 342973418 /nfs/dbraw/zinc/97/34/18/342973418.db2.gz BFFMGIUIZIEVHS-UHFFFAOYSA-N -1 0 197.234 1.817 50 0 in-vitro ADAARM Cc1c[nH]c(C(=O)[O-])c1 2513001 342973475 /nfs/dbraw/zinc/97/34/75/342973475.db2.gz YXYAHRAFINYJPL-UHFFFAOYSA-N -1 0 125.127 1.021 50 0 in-vitro ADAARM Cc1cc(C)c(C(=O)C(=O)[O-])c(C)c1 2517098 342973939 /nfs/dbraw/zinc/97/39/39/342973939.db2.gz IRSQOXNQMAUSTG-UHFFFAOYSA-N -1 0 192.214 1.879 50 0 ADAARM Cc1cccc(CC(=O)[O-])c1C 2518330 342973986 /nfs/dbraw/zinc/97/39/86/342973986.db2.gz AMPNBNGNPLXMOP-UHFFFAOYSA-N -1 0 164.204 1.931 50 0 in-vitro ADAARM O=C([O-])c1ccnc(Cl)c1O 2525008 342974122 /nfs/dbraw/zinc/97/41/22/342974122.db2.gz OCZTVFQQUDHTGW-UHFFFAOYSA-N -1 0 173.555 1.139 50 0 in-vitro ADAARM CC(C)Nc1ncccc1C(=O)[O-] 2527299 342974180 /nfs/dbraw/zinc/97/41/80/342974180.db2.gz JCVLLXCQDAXHGN-UHFFFAOYSA-N -1 0 180.207 1.600 50 0 in-vitro ADAARM COc1cccc(C=O)c1C(=O)[O-] 2524510 342974205 /nfs/dbraw/zinc/97/42/05/342974205.db2.gz CFKGGYABZGKDEO-UHFFFAOYSA-N -1 0 180.159 1.206 50 0 in-vitro ADAARM Cc1cc(F)ccc1C(=O)[O-] 2527803 342974360 /nfs/dbraw/zinc/97/43/60/342974360.db2.gz KDXOONIQRUZGSY-UHFFFAOYSA-N -1 0 154.140 1.832 50 0 in-vitro ADAARM CCc1nn(C)c(Cl)c1C(=O)[O-] 2528907 342974812 /nfs/dbraw/zinc/97/48/12/342974812.db2.gz WAJBFTAZDQDTDB-UHFFFAOYSA-N -1 0 188.614 1.334 50 0 in-vitro ADAARM CC[C@H](C(=O)[O-])n1nc(C)cc1C 2535189 342975021 /nfs/dbraw/zinc/97/50/21/342975021.db2.gz CONQUOLOKOQXAX-MRVPVSSYSA-N -1 0 182.223 1.536 50 0 ADAARM CC[C@H](C(=O)[O-])n1cc(Cl)cn1 2535192 342975140 /nfs/dbraw/zinc/97/51/40/342975140.db2.gz NQGXFNDVJVYKNU-ZCFIWIBFSA-N -1 0 188.614 1.572 50 0 ADAARM Cc1ccn(C(C)(C)C(=O)[O-])n1 2535184 342975201 /nfs/dbraw/zinc/97/52/01/342975201.db2.gz YVHCBXLFZXPSCL-UHFFFAOYSA-N -1 0 168.196 1.011 50 0 ADAARM CC[C@H](C(=O)[O-])n1ccc(C)n1 2535199 342975244 /nfs/dbraw/zinc/97/52/44/342975244.db2.gz WLAMPPWGXFXCKY-SSDOTTSWSA-N -1 0 168.196 1.227 50 0 in-vitro ADAARM Cc1nn(C)c(C)c1CCC(=O)[O-] 2538725 342975380 /nfs/dbraw/zinc/97/53/80/342975380.db2.gz NZVSMLAWSLCRFN-UHFFFAOYSA-N -1 0 182.223 1.054 50 0 in-vitro ADAARM Cc1cc(C(=O)[O-])n(C(F)F)n1 2537902 342975470 /nfs/dbraw/zinc/97/54/70/342975470.db2.gz RJMWVXOLEQPRON-UHFFFAOYSA-N -1 0 176.122 1.285 50 0 in-vitro ADAARM C[C@H](C(=O)[O-])n1ccc(C2CC2)n1 2538717 342975506 /nfs/dbraw/zinc/97/55/06/342975506.db2.gz SGKQDTRMEGROBF-ZCFIWIBFSA-N -1 0 180.207 1.406 50 0 in-vitro ADAARM C[C@H](C(=O)[O-])n1cc(Cl)cn1 2537599 342975516 /nfs/dbraw/zinc/97/55/16/342975516.db2.gz WTNFOIQEOSAJAG-SCSAIBSYSA-N -1 0 174.587 1.182 50 0 in-vitro ADAARM Cc1nc(F)ccc1C(=O)[O-] 2546096 342975851 /nfs/dbraw/zinc/97/58/51/342975851.db2.gz PHENIYTVOJTIOS-UHFFFAOYSA-N -1 0 155.128 1.227 50 0 in-vitro ADAARM C[C@](O)(Cc1ccccc1)C(=O)[O-] 2547643 342976082 /nfs/dbraw/zinc/97/60/82/342976082.db2.gz IBIBMVNOBCIJNU-JTQLQIEISA-N -1 0 180.203 1.065 50 0 in-vitro ADAARM Cc1c(Cl)cnn1CCC(=O)[O-] 2549487 342976107 /nfs/dbraw/zinc/97/61/07/342976107.db2.gz VCKABMDGGVYSJS-UHFFFAOYSA-N -1 0 188.614 1.320 50 0 in-vitro ADAARM Cc1cccc2nc(C(=O)[O-])cn12 2549454 342976118 /nfs/dbraw/zinc/97/61/18/342976118.db2.gz ITABKLPNHAGZEG-UHFFFAOYSA-N -1 0 176.175 1.341 50 0 in-vitro ADAARM Cc1nn(CCC(=O)[O-])cc1Cl 2549483 342976167 /nfs/dbraw/zinc/97/61/67/342976167.db2.gz NJCZETDQHHEDMD-UHFFFAOYSA-N -1 0 188.614 1.320 50 0 in-vitro ADAARM Cc1nn([C@H](C)C(=O)[O-])cc1Cl 2549497 342976179 /nfs/dbraw/zinc/97/61/79/342976179.db2.gz SSLNORZCZMFOLG-RXMQYKEDSA-N -1 0 188.614 1.491 50 0 ADAARM Cc1cc(C(=O)[O-])c(N)s1 2548132 342976280 /nfs/dbraw/zinc/97/62/80/342976280.db2.gz IRVJCXLYRSTUQW-UHFFFAOYSA-N -1 0 157.194 1.337 50 0 in-vitro ADAARM Cc1ccoc1C(=O)[O-] 2560477 342976944 /nfs/dbraw/zinc/97/69/44/342976944.db2.gz BNYIQEFWGSXIKQ-UHFFFAOYSA-N -1 0 126.111 1.286 50 0 in-vitro ADAARM Cc1cccc(NCC(=O)[O-])c1C 2565645 342977149 /nfs/dbraw/zinc/97/71/49/342977149.db2.gz UXKSOLXGLFXGLK-UHFFFAOYSA-N -1 0 179.219 1.800 50 0 ADAARM CCC/C=C(\C)C(=O)[O-] 2565970 342977232 /nfs/dbraw/zinc/97/72/32/342977232.db2.gz AKOVMBAFZSPEQU-AATRIKPKSA-N -1 0 128.171 1.817 50 0 in-vitro ADAARM CCn1cc(/C=C/C(=O)[O-])cn1 2565666 342977306 /nfs/dbraw/zinc/97/73/06/342977306.db2.gz PEOBEMGZOZNVGK-ONEGZZNKSA-N -1 0 166.180 1.001 50 0 in-vitro ADAARM CCc1ccc(CC(=O)[O-])cc1 2566779 342977572 /nfs/dbraw/zinc/97/75/72/342977572.db2.gz QMBLXRHXCGJOGU-UHFFFAOYSA-N -1 0 164.204 1.876 50 0 in-vitro ADAARM CCCC[C@](C)(F)C(=O)[O-] 2569690 342977723 /nfs/dbraw/zinc/97/77/23/342977723.db2.gz MUUUOAHALCQUQV-ZETCQYMHSA-N -1 0 148.177 1.989 50 0 ADAARM Cc1ccc(NCC(=O)[O-])c(C)c1 2568438 342977751 /nfs/dbraw/zinc/97/77/51/342977751.db2.gz DXBGIBHXQDTRFP-UHFFFAOYSA-N -1 0 179.219 1.800 50 0 ADAARM C[C@H](C(=O)[O-])C(C)(C)C 2570471 342977819 /nfs/dbraw/zinc/97/78/19/342977819.db2.gz ILBXYVICWFMUPR-RXMQYKEDSA-N -1 0 130.187 1.753 50 0 in-vitro ADAARM Cc1cc(C)cc(CC(=O)[O-])c1 2572191 342977990 /nfs/dbraw/zinc/97/79/90/342977990.db2.gz HDNBKTWQBJJYPD-UHFFFAOYSA-N -1 0 164.204 1.931 50 0 in-vitro ADAARM Cc1ccc(F)c(CC(=O)[O-])c1F 2574953 342978023 /nfs/dbraw/zinc/97/80/23/342978023.db2.gz XMNMLOQKAUVILT-UHFFFAOYSA-N -1 0 186.157 1.900 50 0 in-vitro ADAARM Cc1ccc(F)c(C(=O)[O-])c1F 2574947 342978080 /nfs/dbraw/zinc/97/80/80/342978080.db2.gz QZIVNVIPFGKDQE-UHFFFAOYSA-N -1 0 172.130 1.971 50 0 in-vitro ADAARM Cc1ccc(F)c(O)c1F 2574955 342978087 /nfs/dbraw/zinc/97/80/87/342978087.db2.gz YKCLAAQQWYPEDW-UHFFFAOYSA-N -1 0 144.120 1.979 50 0 in-vitro ADAARM Cc1cc(F)ccc1OCC(=O)[O-] 2575480 342978366 /nfs/dbraw/zinc/97/83/66/342978366.db2.gz MJESFQARYVVZSL-UHFFFAOYSA-N -1 0 184.166 1.598 50 0 ADAARM C[C@H](CC(=O)[O-])C(F)(F)F 2579169 342978369 /nfs/dbraw/zinc/97/83/69/342978369.db2.gz FFZMMBKGTNDVRX-GSVOUGTGSA-N -1 0 156.103 1.660 50 0 in-vitro ADAARM Cc1ccc(N[C@@H](C)C(=O)[O-])cc1 2578520 342978444 /nfs/dbraw/zinc/97/84/44/342978444.db2.gz KZUIVFOYFVOBAR-QMMMGPOBSA-N -1 0 179.219 1.880 50 0 ADAARM Cc1c(Cl)c(C(=O)[O-])nn1C 2578409 342978480 /nfs/dbraw/zinc/97/84/80/342978480.db2.gz MBPORVLOAPWZHK-UHFFFAOYSA-N -1 0 174.587 1.080 50 0 in-vitro ADAARM Cc1ccncc1C(=O)[O-] 2582042 342978748 /nfs/dbraw/zinc/97/87/48/342978748.db2.gz ZKUZSTXNVMIDCY-UHFFFAOYSA-N -1 0 137.138 1.088 50 0 in-vitro ADAARM CCC(=O)c1cccc(C(=O)[O-])c1 2579855 342978762 /nfs/dbraw/zinc/97/87/62/342978762.db2.gz GJXGVUOQOFRNKR-UHFFFAOYSA-N -1 0 178.187 1.978 50 0 ADAARM C[C@H](Oc1ccc(F)cc1)C(=O)[O-] 2581484 342978861 /nfs/dbraw/zinc/97/88/61/342978861.db2.gz WIVLMXDHGGRLMP-LURJTMIESA-N -1 0 184.166 1.678 50 0 in-vitro ADAARM CCc1cc(C(=O)[O-])ccc1N 2598961 342978980 /nfs/dbraw/zinc/97/89/80/342978980.db2.gz MFTBLGQBZWFKHP-UHFFFAOYSA-N -1 0 165.192 1.529 50 0 ADAARM Cc1c(N)ccc(C(=O)[O-])c1C 2598962 342979097 /nfs/dbraw/zinc/97/90/97/342979097.db2.gz XLSZENRVQPEAHK-UHFFFAOYSA-N -1 0 165.192 1.584 50 0 ADAARM C[C@H](C(=O)[O-])n1nc2ccccc2n1 2584218 342979187 /nfs/dbraw/zinc/97/91/87/342979187.db2.gz VVFDXKZSXMHONU-ZCFIWIBFSA-N -1 0 191.190 1.077 50 0 ADAARM Cc1nn([C@@H](C)C(=O)[O-])cc1Cl 2731913 342979350 /nfs/dbraw/zinc/97/93/50/342979350.db2.gz SSLNORZCZMFOLG-YFKPBYRVSA-N -1 0 188.614 1.491 50 0 ADAARM Cc1c(Cl)cnn1[C@@H](C)C(=O)[O-] 2731867 342979436 /nfs/dbraw/zinc/97/94/36/342979436.db2.gz GTNFPPNAZPLJKR-YFKPBYRVSA-N -1 0 188.614 1.491 50 0 ADAARM CCCCc1n[n-]c(=S)o1 2691339 342979720 /nfs/dbraw/zinc/97/97/20/342979720.db2.gz HPDKGOQMXJNIDB-UHFFFAOYSA-N -1 0 158.226 1.701 50 0 ADAARM Cc1cc(C(F)F)n(CC(=O)[O-])n1 2738118 342979965 /nfs/dbraw/zinc/97/99/65/342979965.db2.gz GTLVEURABDVIGB-UHFFFAOYSA-N -1 0 190.149 1.214 50 0 ADAARM CC(C)[N-]C(=O)C(F)(F)F 3123304 342980810 /nfs/dbraw/zinc/98/08/10/342980810.db2.gz PZIGCYLZIFYNLY-UHFFFAOYSA-N -1 0 155.119 1.073 50 0 ADAARM CCC(=O)NOC(C)(C)C 3132166 342980997 /nfs/dbraw/zinc/98/09/97/342980997.db2.gz KGGUGFHUJOJLTJ-UHFFFAOYSA-N -1 0 145.202 1.243 50 0 ADAARM Cc1cc(C(=O)[O-])c(C)[nH]1 3125901 342981015 /nfs/dbraw/zinc/98/10/15/342981015.db2.gz VDVWTJFVFQVCFN-UHFFFAOYSA-N -1 0 139.154 1.330 50 0 in-vitro ADAARM Cc1ccc(C(=O)[O-])c(=S)[nH]1 3163908 342981558 /nfs/dbraw/zinc/98/15/58/342981558.db2.gz VFJCIGHOEMJCSS-UHFFFAOYSA-N -1 0 169.205 1.751 50 0 ADAARM Cc1cc(S(=O)(=O)[O-])c(C)s1 3200669 342981907 /nfs/dbraw/zinc/98/19/07/342981907.db2.gz NUEPPCQJSMQHIE-UHFFFAOYSA-N -1 0 192.261 1.612 50 0 ADAARM Cc1ccc(NCCC(=O)[O-])cc1 3268180 342982047 /nfs/dbraw/zinc/98/20/47/342982047.db2.gz RPXQLBYEQLJBTB-UHFFFAOYSA-N -1 0 179.219 1.882 50 0 in-vitro ADAARM CCCC[C@H]1[NH2+][C@H](C(=O)[O-])CS1 3584670 342982311 /nfs/dbraw/zinc/98/23/11/342982311.db2.gz PLPKWDIJKMEYHO-BQBZGAKWSA-N -1 0 189.280 1.292 50 0 ADAARM Cc1ccc(NC(=O)C(=O)[O-])cc1C 3407317 342982382 /nfs/dbraw/zinc/98/23/82/342982382.db2.gz ZMFFOCUQQRAQOR-UHFFFAOYSA-N -1 0 193.202 1.327 50 0 in-vitro ADAARM CCc1ccc(O)c(C(=O)[O-])c1 3592644 342982396 /nfs/dbraw/zinc/98/23/96/342982396.db2.gz WYIAFSIUYJGIPU-UHFFFAOYSA-N -1 0 166.176 1.653 50 0 in-vitro ADAARM CCCC[C@H]1[NH2+][C@@H](C(=O)[O-])CS1 3584667 342982409 /nfs/dbraw/zinc/98/24/09/342982409.db2.gz PLPKWDIJKMEYHO-RQJHMYQMSA-N -1 0 189.280 1.292 50 0 ADAARM C[C@H](O)c1ccc(C(=O)[O-])cc1 3597287 342982513 /nfs/dbraw/zinc/98/25/13/342982513.db2.gz UBXQIJLWYJGCCO-LURJTMIESA-N -1 0 166.176 1.438 50 0 ADAARM CC1(C)CC(C(=O)[O-])C1 3607853 342982790 /nfs/dbraw/zinc/98/27/90/342982790.db2.gz UWOAWSLEKWLDNR-UHFFFAOYSA-N -1 0 128.171 1.507 50 0 in-vitro ADAARM C[C@H]1C=CCC[C@H]1C(=O)[O-] 3641951 342983200 /nfs/dbraw/zinc/98/32/00/342983200.db2.gz YEOSVLLFIBOGLI-NKWVEPMBSA-N -1 0 140.182 1.673 50 0 ADAARM CCc1ncccc1C(=O)[O-] 3654340 342983383 /nfs/dbraw/zinc/98/33/83/342983383.db2.gz RESGCFMULOVHHB-UHFFFAOYSA-N -1 0 151.165 1.342 50 0 in-vitro ADAARM C[C@H]1C[C@]2(C)C[C@@H](C(=O)O2)[C@@H]1C(=O)[O-] 3683295 342983715 /nfs/dbraw/zinc/98/37/15/342983715.db2.gz BTIKJPRUQUGBSU-MPXCPUAZSA-N -1 0 198.218 1.049 50 0 biogenic ADAARM Cc1csc2nc(C(=O)[O-])cn12 3749183 342984423 /nfs/dbraw/zinc/98/44/23/342984423.db2.gz VLVVCQMANMWJSH-UHFFFAOYSA-N -1 0 182.204 1.402 50 0 ADAARM CCCCC[C@H](O)C(=O)[O-] 3846438 342984619 /nfs/dbraw/zinc/98/46/19/342984619.db2.gz RGMMREBHCYXQMA-LURJTMIESA-N -1 0 146.186 1.012 50 0 in-vitro ADAARM Cc1c(O)cc(C(=O)[O-])cc1F 3880157 342985701 /nfs/dbraw/zinc/98/57/01/342985701.db2.gz CSCBQQVCMNHQEI-UHFFFAOYSA-N -1 0 170.139 1.538 50 0 ADAARM Cc1ncc(CC(=O)[O-])s1 3881058 342985719 /nfs/dbraw/zinc/98/57/19/342985719.db2.gz DVFWNODYANYNMC-UHFFFAOYSA-N -1 0 157.194 1.079 50 0 in-vitro ADAARM Cc1[nH]c(C=O)c(C)c1C(=O)[O-] 3880861 342985734 /nfs/dbraw/zinc/98/57/34/342985734.db2.gz YCIHQDVIAISDPS-UHFFFAOYSA-N -1 0 167.164 1.142 50 0 in-vitro ADAARM Cc1c(Cl)cncc1C(=O)[O-] 3881107 342985792 /nfs/dbraw/zinc/98/57/92/342985792.db2.gz DNYPAJVKUAHQHN-UHFFFAOYSA-N -1 0 171.583 1.742 50 0 in-vitro ADAARM Cc1cc(=O)n(CC(C)C)[n-]1 3888183 342986040 /nfs/dbraw/zinc/98/60/40/342986040.db2.gz SPYCGKAMZPRMPT-UHFFFAOYSA-N -1 0 154.213 1.251 50 0 in-vitro ADAARM Cc1noc(C)c1/C=C/C(=O)[O-] 3887835 342986123 /nfs/dbraw/zinc/98/61/23/342986123.db2.gz BDTVMGBOXLTXBK-ONEGZZNKSA-N -1 0 167.164 1.389 50 0 in-vitro ADAARM Cc1c(C=O)c(C(=O)[O-])c(C)n1C 3913672 342986152 /nfs/dbraw/zinc/98/61/52/342986152.db2.gz FXVSUGBIKIXSGV-UHFFFAOYSA-N -1 0 181.191 1.153 50 0 ADAARM C[C@H]1C[C@@]2(C)C[C@H](C(=O)O2)[C@@H]1C(=O)[O-] 4011843 342986565 /nfs/dbraw/zinc/98/65/65/342986565.db2.gz BTIKJPRUQUGBSU-DOACCVQLSA-N -1 0 198.218 1.049 50 0 ADAARM Cc1noc(CCC(=O)[O-])c1Cl 4015310 342986574 /nfs/dbraw/zinc/98/65/74/342986574.db2.gz WQHRRWUDJFFWAC-UHFFFAOYSA-N -1 0 189.598 1.654 50 0 ADAARM C[C@H](CC(=O)[O-])[C@@H]1CCCO1 4023436 342986715 /nfs/dbraw/zinc/98/67/15/342986715.db2.gz BRDOSYLBBARPLO-RQJHMYQMSA-N -1 0 158.197 1.276 50 0 biogenic ADAARM CC[S@@](=O)c1ccccc1C(=O)[O-] 4195241 342987944 /nfs/dbraw/zinc/98/79/44/342987944.db2.gz OCMTWLNYDCQWEG-ZDUSSCGKSA-N -1 0 198.243 1.512 50 0 in-vitro ADAARM Cc1[n-]n(-c2ccccc2)c(=O)c1N 4072641 342987118 /nfs/dbraw/zinc/98/71/18/342987118.db2.gz DDRYYGYEWVMUES-UHFFFAOYSA-N -1 0 189.218 1.056 50 0 ADAARM CC(C)Cc1cc(C(=O)[O-])n(C)n1 4110399 342987399 /nfs/dbraw/zinc/98/73/99/342987399.db2.gz FNZPEHCXMGHUNY-UHFFFAOYSA-N -1 0 182.223 1.317 50 0 in-vitro ADAARM Cc1nn(CC(=O)[O-])c(C)c1Cl 4124643 342987443 /nfs/dbraw/zinc/98/74/43/342987443.db2.gz PSXIFNAQYKUAOF-UHFFFAOYSA-N -1 0 188.614 1.238 50 0 in-vitro ADAARM CC(C)Cc1cc(C(=O)[O-])n[nH]1 4115950 342987447 /nfs/dbraw/zinc/98/74/47/342987447.db2.gz OCAWPZXEVMMJMI-UHFFFAOYSA-N -1 0 168.196 1.306 50 0 in-vitro ADAARM C[C@H](Sc1cnccn1)C(=O)[O-] 4110174 342987659 /nfs/dbraw/zinc/98/76/59/342987659.db2.gz UNBFGTANPGWUAR-YFKPBYRVSA-N -1 0 184.220 1.042 50 0 ADAARM Cc1nc(S(=O)(=O)[O-])sc1C 4114284 342987678 /nfs/dbraw/zinc/98/76/78/342987678.db2.gz ULVRMTWURHDYGB-UHFFFAOYSA-N -1 0 193.249 1.007 50 0 in-vitro ADAARM CC[S@](=O)c1ccccc1C(=O)[O-] 4195242 342987948 /nfs/dbraw/zinc/98/79/48/342987948.db2.gz OCMTWLNYDCQWEG-CYBMUJFWSA-N -1 0 198.243 1.512 50 0 in-vitro ADAARM C[C@H](CC(=O)[O-])c1ccncc1 4203795 342988035 /nfs/dbraw/zinc/98/80/35/342988035.db2.gz KYSQGRVBIOODEO-SSDOTTSWSA-N -1 0 165.192 1.660 50 0 in-vitro ADAARM Cc1cc(O)cc(C)c1C(=O)[O-] 4202921 342988230 /nfs/dbraw/zinc/98/82/30/342988230.db2.gz FFUMDYCIOSWRLV-UHFFFAOYSA-N -1 0 166.176 1.707 50 0 in-vitro ADAARM Cc1cc(C(=O)[O-])cnc1F 4208872 342988326 /nfs/dbraw/zinc/98/83/26/342988326.db2.gz ZGZDYHOLKCERQB-UHFFFAOYSA-N -1 0 155.128 1.227 50 0 in-vitro ADAARM Cc1n[nH]c(C)c1SCC(=O)[O-] 4206678 342988343 /nfs/dbraw/zinc/98/83/43/342988343.db2.gz WZILZAHTMWGUJV-UHFFFAOYSA-N -1 0 186.236 1.203 50 0 in-vitro ADAARM C[S@](=O)c1ccc(C(=O)[O-])cc1 4205248 342988359 /nfs/dbraw/zinc/98/83/59/342988359.db2.gz DTKRTQFUPNGBLZ-GFCCVEGCSA-N -1 0 184.216 1.122 50 0 ADAARM O=C([O-])c1ccc2c(c1)CCCC2=O 4216033 342988491 /nfs/dbraw/zinc/98/84/91/342988491.db2.gz QSQVJZPPZDEILK-UHFFFAOYSA-N -1 0 190.198 1.904 50 0 in-vitro ADAARM Cc1cccc(F)c1C(=O)[O-] 4208887 342988519 /nfs/dbraw/zinc/98/85/19/342988519.db2.gz WELNSIYTQJSNRP-UHFFFAOYSA-N -1 0 154.140 1.832 50 0 in-vitro ADAARM Cc1noc(C(C)C)c1C(=O)[O-] 4206048 342988628 /nfs/dbraw/zinc/98/86/28/342988628.db2.gz SOKXYOBQBBFXOE-UHFFFAOYSA-N -1 0 169.180 1.805 50 0 in-vitro ADAARM Cc1ccc(C(=O)C(=O)[O-])cc1 4218789 342988857 /nfs/dbraw/zinc/98/88/57/342988857.db2.gz UIIIPQVTXBPHTI-UHFFFAOYSA-N -1 0 164.160 1.262 50 0 ADAARM Cc1ccc(C(=O)[O-])n1C 4219179 342988958 /nfs/dbraw/zinc/98/89/58/342988958.db2.gz NDJXNNQYGYBVNQ-UHFFFAOYSA-N -1 0 139.154 1.032 50 0 in-vitro ADAARM Cc1cc(C)c(C(=O)[O-])c(=S)[nH]1 4218372 342989030 /nfs/dbraw/zinc/98/90/30/342989030.db2.gz ZBGCJKMWDWJDAE-UHFFFAOYSA-N -1 0 183.232 1.685 50 0 in-vitro ADAARM Cc1cc[nH]c1C(=O)[O-] 4228206 342989242 /nfs/dbraw/zinc/98/92/42/342989242.db2.gz YIVHOQIKHMTVRG-UHFFFAOYSA-N -1 0 125.127 1.021 50 0 in-vitro ADAARM Cc1cc2[nH]c(C(=O)[O-])cc2o1 4234976 342989330 /nfs/dbraw/zinc/98/93/30/342989330.db2.gz ILLLWINWDFYWES-UHFFFAOYSA-N -1 0 165.148 1.768 50 0 ADAARM CCCCCN1C[C@@H](C(=O)[O-])CC1=O 4235134 342989370 /nfs/dbraw/zinc/98/93/70/342989370.db2.gz FAWVVALMVHIUFV-QMMMGPOBSA-N -1 0 199.250 1.110 50 0 in-vitro ADAARM CCCCCN1C[C@H](C(=O)[O-])CC1=O 4235133 342989380 /nfs/dbraw/zinc/98/93/80/342989380.db2.gz FAWVVALMVHIUFV-MRVPVSSYSA-N -1 0 199.250 1.110 50 0 in-vitro ADAARM Cc1ccc(N[C@H](C)C(=O)[O-])cc1 4244966 342989885 /nfs/dbraw/zinc/98/98/85/342989885.db2.gz KZUIVFOYFVOBAR-MRVPVSSYSA-N -1 0 179.219 1.880 50 0 ADAARM Cc1cc(O)ccc1C(=O)[O-] 4266368 342989928 /nfs/dbraw/zinc/98/99/28/342989928.db2.gz BBMFSGOFUHEVNP-UHFFFAOYSA-N -1 0 152.149 1.399 50 0 in-vitro ADAARM Cc1ccc2[nH]c(C(=O)[O-])nc2c1 4384368 342991515 /nfs/dbraw/zinc/99/15/15/342991515.db2.gz ZCDFRCAJGXZHBJ-UHFFFAOYSA-N -1 0 176.175 1.570 50 0 ADAARM Cc1ccnc(S[C@H](C)C(=O)[O-])n1 4384422 342991524 /nfs/dbraw/zinc/99/15/24/342991524.db2.gz QRTAVPJGMHSUIL-ZCFIWIBFSA-N -1 0 198.247 1.350 50 0 ADAARM Cc1cc(C)n(CCCC(=O)[O-])n1 4383868 342991548 /nfs/dbraw/zinc/99/15/48/342991548.db2.gz JNNVIJAPHVWBLT-UHFFFAOYSA-N -1 0 182.223 1.365 50 0 in-vitro ADAARM CCc1onc(C)c1C(=O)[O-] 4502381 342992224 /nfs/dbraw/zinc/99/22/24/342992224.db2.gz QEBFYEKSQILKOY-UHFFFAOYSA-N -1 0 155.153 1.244 50 0 in-vitro ADAARM Cc1nn(C[C@@H](C)C(=O)[O-])c(C)c1C 4502556 342992355 /nfs/dbraw/zinc/99/23/55/342992355.db2.gz FSZIWKPHMFVUFJ-ZCFIWIBFSA-N -1 0 196.250 1.529 50 0 ADAARM Cc1ccc([C@H](O)CCC(=O)[O-])cc1 4511281 342992375 /nfs/dbraw/zinc/99/23/75/342992375.db2.gz VKVBWRIOCRUFGP-SNVBAGLBSA-N -1 0 194.230 1.893 50 0 ADAARM Cc1cc(C(N)=O)cc(C)c1C(=O)[O-] 4557450 342992846 /nfs/dbraw/zinc/99/28/46/342992846.db2.gz GDVBJIJUBPFSPR-UHFFFAOYSA-N -1 0 193.202 1.101 50 0 ADAARM Cc1cc(N)ccc1/C=C\C(=O)[O-] 4558916 342993053 /nfs/dbraw/zinc/99/30/53/342993053.db2.gz AEPKGTYUARTIMM-HYXAFXHYSA-N -1 0 177.203 1.675 50 0 ADAARM C[C@H](Oc1ccccc1C=O)C(=O)[O-] 4602866 342993618 /nfs/dbraw/zinc/99/36/18/342993618.db2.gz UHVYCNOOAXDXHZ-ZETCQYMHSA-N -1 0 194.186 1.351 50 0 in-vitro ADAARM C[C@H](O)[C@@H]1C[C@H](CC(=O)[O-])C1(C)C 4683203 342993871 /nfs/dbraw/zinc/99/38/71/342993871.db2.gz JYNRDUMRXYBIKG-RNJXMRFFSA-N -1 0 186.251 1.504 50 0 ADAARM CCCCNC(=O)CCCC(=O)[O-] 4700794 342993943 /nfs/dbraw/zinc/99/39/43/342993943.db2.gz MEWUUTJBMVVWDK-UHFFFAOYSA-N -1 0 187.239 1.158 50 0 ADAARM C[C@H](O)[C@H]1C[C@H](CC(=O)[O-])C1(C)C 4683205 342994014 /nfs/dbraw/zinc/99/40/14/342994014.db2.gz JYNRDUMRXYBIKG-XLPZGREQSA-N -1 0 186.251 1.504 50 0 ADAARM Cc1ccc(F)c(C(=O)[O-])c1 4721575 342994700 /nfs/dbraw/zinc/99/47/00/342994700.db2.gz UREMNBHWTNQTMS-UHFFFAOYSA-N -1 0 154.140 1.832 50 0 in-vitro ADAARM CCc1ccc(NC(=O)C(=O)[O-])cc1 4713280 342994708 /nfs/dbraw/zinc/99/47/08/342994708.db2.gz MUXGWDBIQKOKNY-UHFFFAOYSA-N -1 0 193.202 1.272 50 0 ADAARM Cc1c(O)ccc(C(=O)[O-])c1O 4831001 342996099 /nfs/dbraw/zinc/99/60/99/342996099.db2.gz KZCSDJKWEYGAIX-UHFFFAOYSA-N -1 0 168.148 1.104 50 0 in-vitro ADAARM C[C@H](SCc1ccco1)C(=O)[O-] 4866820 342996485 /nfs/dbraw/zinc/99/64/85/342996485.db2.gz QHUGWSPVCLPCMI-LURJTMIESA-N -1 0 186.232 1.986 50 0 ADAARM C[C@]1(C2CC2)C[C@@H]1C(=O)[O-] 4844036 342996491 /nfs/dbraw/zinc/99/64/91/342996491.db2.gz UEHLZRCCIWVHBH-HTRCEHHLSA-N -1 0 140.182 1.507 50 0 ADAARM Cc1[n-][nH]c(=O)c1Br 4878318 342996494 /nfs/dbraw/zinc/99/64/94/342996494.db2.gz JFEULJIQSHXRQK-UHFFFAOYSA-N -1 0 177.001 1.186 50 0 ADAARM C[C@@]1(C2CC2)C[C@H]1C(=O)[O-] 4844039 342996551 /nfs/dbraw/zinc/99/65/51/342996551.db2.gz UEHLZRCCIWVHBH-XPUUQOCRSA-N -1 0 140.182 1.507 50 0 ADAARM CCC1(CC)C[C@@H]1C(=O)[O-] 4921468 342996982 /nfs/dbraw/zinc/99/69/82/342996982.db2.gz VVIHKNHVJCKLQQ-ZCFIWIBFSA-N -1 0 142.198 1.897 50 0 in-vitro ADAARM C[C@H]1CCc2[nH]nc(C(=O)[O-])c2C1 4992754 342997757 /nfs/dbraw/zinc/99/77/57/342997757.db2.gz TYDZWBIBMZLMSH-YFKPBYRVSA-N -1 0 180.207 1.233 50 0 in-vitro ADAARM CC(C)SCC(=O)[O-] 5010919 342998089 /nfs/dbraw/zinc/99/80/89/342998089.db2.gz FTHCMTYOZSIHJL-UHFFFAOYSA-N -1 0 134.200 1.213 50 0 in-vitro ADAARM CCCCCNc1nc(=O)c(C)n[n-]1 5009475 342998420 /nfs/dbraw/zinc/99/84/20/342998420.db2.gz MMDVEYYVOBJIOK-UHFFFAOYSA-N -1 0 196.254 1.075 50 0 ADAARM Cc1cccc2c1[C@@H](C(=O)[O-])CC2=O 5105717 342998566 /nfs/dbraw/zinc/99/85/66/342998566.db2.gz DNUXLYCNEUZECP-QMMMGPOBSA-N -1 0 190.198 1.750 50 0 ADAARM Cc1ccc(-c2cc(C(=O)[O-])n[nH]2)o1 5075334 342998690 /nfs/dbraw/zinc/99/86/90/342998690.db2.gz GOUUZIMECSCUHZ-UHFFFAOYSA-N -1 0 192.174 1.676 50 0 in-vitro ADAARM Cc1ccc([C@@H]([NH3+])CC(=O)[O-])o1 5179986 342999501 /nfs/dbraw/zinc/99/95/01/342999501.db2.gz QOWQYAAGGVGLJV-LURJTMIESA-N -1 0 169.180 1.063 50 0 in-vitro ADAARM Cc1ccc([C@H]([NH3+])CC(=O)[O-])o1 5179983 342999603 /nfs/dbraw/zinc/99/96/03/342999603.db2.gz QOWQYAAGGVGLJV-ZCFIWIBFSA-N -1 0 169.180 1.063 50 0 in-vitro ADAARM C[S@](=O)c1ccccc1[O-] 5211948 342999808 /nfs/dbraw/zinc/99/98/08/342999808.db2.gz VMTHIQRJDDCEQD-SNVBAGLBSA-N -1 0 156.206 1.130 50 0 in-vitro ADAARM C[C@]1(C(=O)[O-])C=CCCC1 5211864 342999886 /nfs/dbraw/zinc/99/98/86/342999886.db2.gz WMAUMTLIDVHITM-QMMMGPOBSA-N -1 0 140.182 1.817 50 0 ADAARM Cc1cc(C)c(O)c(C(=O)[O-])c1 5276973 343000261 /nfs/dbraw/zinc/00/02/61/343000261.db2.gz MCFGYHKPYCQXJH-UHFFFAOYSA-N -1 0 166.176 1.707 50 0 ADAARM Cc1ccc([C@H](O)C(=O)[O-])cc1 5416132 343002177 /nfs/dbraw/zinc/00/21/77/343002177.db2.gz SFGURAWGCAPHON-QMMMGPOBSA-N -1 0 166.176 1.113 50 0 in-vitro ADAARM CC[C@@H](Nc1ccccc1)C(=O)[O-] 5422758 343002723 /nfs/dbraw/zinc/00/27/23/343002723.db2.gz LZHXNUAOYPZQJM-SECBINFHSA-N -1 0 179.219 1.962 50 0 in-vitro ADAARM Cc1c([O-])c2cccnc2[nH]c1=O 5490256 343003444 /nfs/dbraw/zinc/00/34/44/343003444.db2.gz MSZORXWCDBZNTM-UHFFFAOYSA-N -1 0 176.175 1.349 50 0 ADAARM CCc1ccc(N)c(C(=O)[O-])c1 5585279 343004980 /nfs/dbraw/zinc/00/49/80/343004980.db2.gz IGDCBHSYVIAATO-UHFFFAOYSA-N -1 0 165.192 1.529 50 0 in-vitro ADAARM Cc1cn2c(CC(=O)[O-])csc2n1 5635009 343005866 /nfs/dbraw/zinc/00/58/66/343005866.db2.gz CTNHTIHQPGDYJK-UHFFFAOYSA-N -1 0 196.231 1.331 50 0 in-vitro ADAARM Cc1ccc(-c2cc(=O)n(C)[n-]2)cc1 5682742 343006655 /nfs/dbraw/zinc/00/66/55/343006655.db2.gz ZWBRYKKWRCXNTF-UHFFFAOYSA-N -1 0 188.230 1.561 50 0 ADAARM C[C@H](Sc1ccccn1)C(=O)[O-] 5739057 343007147 /nfs/dbraw/zinc/00/71/47/343007147.db2.gz FAAIBCMHMKYUAH-LURJTMIESA-N -1 0 183.232 1.647 50 0 in-vitro ADAARM CC1(C(=O)[O-])CCCC1 5762220 343007867 /nfs/dbraw/zinc/00/78/67/343007867.db2.gz MNIBBVOEXUQHFF-UHFFFAOYSA-N -1 0 128.171 1.651 50 0 in-vitro ADAARM Cc1cc(=O)c2c(O)cc([O-])cc2o1 5765136 343008023 /nfs/dbraw/zinc/00/80/23/343008023.db2.gz NCUJRUDLFCGVOE-UHFFFAOYSA-N -1 0 192.170 1.513 50 0 endogenous,in-vitro ADAARM Cc1cc(C(=O)[O-])cc([N+](=O)[O-])c1N 5930688 343009921 /nfs/dbraw/zinc/00/99/21/343009921.db2.gz QTGYCJNEAUXQNV-UHFFFAOYSA-N -1 0 196.162 1.184 50 0 ADAARM CCc1ccccc1S(=O)(=O)[O-] 5956787 343010483 /nfs/dbraw/zinc/01/04/83/343010483.db2.gz UGHLEPMKNSFGCE-UHFFFAOYSA-N -1 0 186.232 1.496 50 0 ADAARM Cc1ccccc1-n1nn[n-]c1=S 5982070 343010804 /nfs/dbraw/zinc/01/08/04/343010804.db2.gz SGOYHQDJHZXSNP-UHFFFAOYSA-N -1 0 192.247 1.259 50 0 in-vitro ADAARM Cc1ccc(-n2nn[n-]c2=S)cc1 5968937 343010976 /nfs/dbraw/zinc/01/09/76/343010976.db2.gz VBCMZLIIYLERKB-UHFFFAOYSA-N -1 0 192.247 1.259 50 0 in-vitro ADAARM C[C@@]1(c2ccccc2)OC(=O)[N-]C1=O 6032036 343011552 /nfs/dbraw/zinc/01/15/52/343011552.db2.gz AERVPXQMQIOPCS-JTQLQIEISA-N -1 0 191.186 1.168 50 0 ADAARM Cc1cc(C(=O)[O-])co1 6070171 343012440 /nfs/dbraw/zinc/01/24/40/343012440.db2.gz MDVRXWAAVDTLFJ-UHFFFAOYSA-N -1 0 126.111 1.286 50 0 in-vitro ADAARM Cc1cccc(S(=O)(=O)[O-])c1C 6071654 343012837 /nfs/dbraw/zinc/01/28/37/343012837.db2.gz ZZXDRXVIRVJQBT-UHFFFAOYSA-N -1 0 186.232 1.550 50 0 ADAARM CC(C)c1oncc1C(=O)[O-] 8700122 343020099 /nfs/dbraw/zinc/02/00/99/343020099.db2.gz ICXLYLUGOXIJDS-UHFFFAOYSA-N -1 0 155.153 1.496 50 0 ADAARM CC[C@H]1CCc2[nH]nc(C(=O)[O-])c2C1 6197574 343013013 /nfs/dbraw/zinc/01/30/13/343013013.db2.gz PPQQUGJFBVPEOE-LURJTMIESA-N -1 0 194.234 1.623 50 0 in-vitro ADAARM CC[C@@H]1CCc2[nH]nc(C(=O)[O-])c2C1 6197447 343013100 /nfs/dbraw/zinc/01/31/00/343013100.db2.gz PPQQUGJFBVPEOE-ZCFIWIBFSA-N -1 0 194.234 1.623 50 0 in-vitro ADAARM Cc1csc(CC(=O)[O-])n1 6223599 343013370 /nfs/dbraw/zinc/01/33/70/343013370.db2.gz AWWMOODREFVSAI-UHFFFAOYSA-N -1 0 157.194 1.079 50 0 in-vitro ADAARM Cc1nn(C(C)(C)C)c(C)c1C(=O)[O-] 6279779 343013519 /nfs/dbraw/zinc/01/35/19/343013519.db2.gz UORJTRNJVITXTP-UHFFFAOYSA-N -1 0 196.250 1.953 50 0 in-vitro ADAARM Cc1ccc(S(=O)(=O)[O-])cc1 6427042 343014698 /nfs/dbraw/zinc/01/46/98/343014698.db2.gz JOXIMZWYDAKGHI-UHFFFAOYSA-N -1 0 172.205 1.242 50 0 in-man ADAARM C[C@@]1(C(=O)[O-])CCOc2ccccc21 6482178 343014804 /nfs/dbraw/zinc/01/48/04/343014804.db2.gz KHAVLDCFXFKBLD-LLVKDONJSA-N -1 0 192.214 1.811 50 0 ADAARM CN(CCC(=O)[O-])c1ccccc1 6568840 343015625 /nfs/dbraw/zinc/01/56/25/343015625.db2.gz PCSATANWFCPQGS-UHFFFAOYSA-N -1 0 179.219 1.598 50 0 in-vitro ADAARM Cc1cc(C)n([C@@H](C(=O)[O-])C(C)C)n1 6667672 343016057 /nfs/dbraw/zinc/01/60/57/343016057.db2.gz PQVPFTNOPVBDTO-SECBINFHSA-N -1 0 196.250 1.782 50 0 ADAARM CCn1nc(C(C)C)cc1C(=O)[O-] 6677541 343015984 /nfs/dbraw/zinc/01/59/84/343015984.db2.gz UXYCNMJKQFUIAB-UHFFFAOYSA-N -1 0 182.223 1.725 50 0 in-vitro ADAARM CCn1nc2c(c1C(=O)[O-])CCCC2 6677965 343016003 /nfs/dbraw/zinc/01/60/03/343016003.db2.gz SKWGJKUOJHNXHI-UHFFFAOYSA-N -1 0 194.234 1.480 50 0 ADAARM Cc1nc2ccccc2nc1C(=O)[O-] 6678094 343016008 /nfs/dbraw/zinc/01/60/08/343016008.db2.gz BJPNADFNSANIPF-UHFFFAOYSA-N -1 0 188.186 1.636 50 0 in-vitro ADAARM Cc1cnc2cccc(C(=O)[O-])c2n1 6732116 343016012 /nfs/dbraw/zinc/01/60/12/343016012.db2.gz KLUVEPWBUKWVHI-UHFFFAOYSA-N -1 0 188.186 1.636 50 0 ADAARM C[C@H](Oc1cccc(F)c1)C(=O)[O-] 6659902 343016037 /nfs/dbraw/zinc/01/60/37/343016037.db2.gz HHNWBAYKSQUOFN-LURJTMIESA-N -1 0 184.166 1.678 50 0 in-vitro ADAARM CC(C)OCc1ccc(C(=O)[O-])o1 6884099 343016846 /nfs/dbraw/zinc/01/68/46/343016846.db2.gz HBDDCMSVPCBCBE-UHFFFAOYSA-N -1 0 184.191 1.903 50 0 in-vitro ADAARM CCC(C)(C)N1C[C@@H](C(=O)[O-])CC1=O 7260705 343017241 /nfs/dbraw/zinc/01/72/41/343017241.db2.gz RTHYIXXZYSUFFA-ZETCQYMHSA-N -1 0 199.250 1.108 50 0 in-vitro ADAARM CCC(=O)Nc1cccc(C(=O)[O-])c1 7260694 343017244 /nfs/dbraw/zinc/01/72/44/343017244.db2.gz YTGHXTTUKCSBJM-UHFFFAOYSA-N -1 0 193.202 1.733 50 0 in-vitro ADAARM CCC(CC)N1C[C@@H](C(=O)[O-])CC1=O 7260764 343017369 /nfs/dbraw/zinc/01/73/69/343017369.db2.gz SAABAXKBEHPTMY-ZETCQYMHSA-N -1 0 199.250 1.108 50 0 in-vitro ADAARM CCC(C)(C)N1C[C@H](C(=O)[O-])CC1=O 7260704 343017353 /nfs/dbraw/zinc/01/73/53/343017353.db2.gz RTHYIXXZYSUFFA-SSDOTTSWSA-N -1 0 199.250 1.108 50 0 in-vitro ADAARM CCCC([O-])=S 7260872 343017425 /nfs/dbraw/zinc/01/74/25/343017425.db2.gz DGAODIKUWGRDBO-UHFFFAOYSA-N -1 0 104.174 1.672 50 0 in-vitro,metabolite ADAARM C[S@](=O)c1ccccc1C(=O)[O-] 7698895 343017736 /nfs/dbraw/zinc/01/77/36/343017736.db2.gz JVYFTEBQXOBPAB-GFCCVEGCSA-N -1 0 184.216 1.122 50 0 in-vitro ADAARM C[S@](=O)Cc1cccc(C(=O)[O-])c1 7978649 343017811 /nfs/dbraw/zinc/01/78/11/343017811.db2.gz HNKXRQQFQWARSQ-CYBMUJFWSA-N -1 0 198.243 1.263 50 0 in-vitro ADAARM Cc1nn2c(C(=O)[O-])c(C)nc2s1 8015795 343017871 /nfs/dbraw/zinc/01/78/71/343017871.db2.gz UDLNUIGAQRAOOK-UHFFFAOYSA-N -1 0 197.219 1.106 50 0 ADAARM C[C@H](Sc1ncccn1)C(=O)[O-] 8362791 343018141 /nfs/dbraw/zinc/01/81/41/343018141.db2.gz BQWWSBHXZPBHMY-YFKPBYRVSA-N -1 0 184.220 1.042 50 0 in-vitro ADAARM Cc1ccc(OS(=O)(=O)[O-])cc1 8318019 343018187 /nfs/dbraw/zinc/01/81/87/343018187.db2.gz WGNAKZGUSRVWRH-UHFFFAOYSA-N -1 0 188.204 1.177 50 0 endogenous,in-man ADAARM C[C@H](O)[C@H]1C[C@@H](CC(=O)[O-])C1(C)C 8575822 343018735 /nfs/dbraw/zinc/01/87/35/343018735.db2.gz JYNRDUMRXYBIKG-BIIVOSGPSA-N -1 0 186.251 1.504 50 0 ADAARM Cc1cc(C)n([C@H](C)C(=O)[O-])n1 8569600 343018474 /nfs/dbraw/zinc/01/84/74/343018474.db2.gz VLJUREBBXZBMFQ-SSDOTTSWSA-N -1 0 168.196 1.146 50 0 in-vitro ADAARM C[S@](=O)c1ccc(C(=O)[O-])s1 8555606 343018505 /nfs/dbraw/zinc/01/85/05/343018505.db2.gz JFCJQPDUYJXENK-LLVKDONJSA-N -1 0 190.245 1.184 50 0 ADAARM Cc1cc(C)n([C@@H](C)C(=O)[O-])n1 8569599 343018549 /nfs/dbraw/zinc/01/85/49/343018549.db2.gz VLJUREBBXZBMFQ-ZETCQYMHSA-N -1 0 168.196 1.146 50 0 in-vitro ADAARM C[C@@]12CC[C@@H](CC1=O)[C@]2(C)C(=O)[O-] 8575876 343018596 /nfs/dbraw/zinc/01/85/96/343018596.db2.gz LGEPPIZTYFKCQZ-WQGWLQIFSA-N -1 0 182.219 1.466 50 0 ADAARM Cc1cc(C)c([C@H](O)C(=O)[O-])c(C)c1 8627833 343019084 /nfs/dbraw/zinc/01/90/84/343019084.db2.gz IRQXVXUXARGLQG-JTQLQIEISA-N -1 0 194.230 1.730 50 0 ADAARM Cc1nc(C(F)(F)F)[n-]c(=O)c1C 8700021 343019906 /nfs/dbraw/zinc/01/99/06/343019906.db2.gz PJTCVDDPQWDCIW-UHFFFAOYSA-N -1 0 192.140 1.406 50 0 in-vitro ADAARM C[C@H](Oc1cccc(N)c1)C(=O)[O-] 8702166 343019970 /nfs/dbraw/zinc/01/99/70/343019970.db2.gz CBMBJWPVJSOBKP-LURJTMIESA-N -1 0 181.191 1.121 50 0 ADAARM Cc1cccc(NCC(=O)[O-])c1 8702682 343020263 /nfs/dbraw/zinc/02/02/63/343020263.db2.gz MBNHCNDYGNYTMZ-UHFFFAOYSA-N -1 0 165.192 1.492 50 0 ADAARM Cc1ccc(N)cc1C(=O)[O-] 8737771 343020790 /nfs/dbraw/zinc/02/07/90/343020790.db2.gz FSXVZWAWYKMFMX-UHFFFAOYSA-N -1 0 151.165 1.275 50 0 ADAARM Cc1cc(C(=O)[O-])c(=O)[nH]c1C 8772797 343021016 /nfs/dbraw/zinc/02/10/16/343021016.db2.gz RRZTUQQCXRBPRG-UHFFFAOYSA-N -1 0 167.164 1.102 50 0 in-vitro ADAARM Cc1ccc2ccc(C(=O)[O-])nc2n1 8764200 343021036 /nfs/dbraw/zinc/02/10/36/343021036.db2.gz SYRROODKCBUUFP-UHFFFAOYSA-N -1 0 188.186 1.636 50 0 ADAARM Cc1cc(=S)n2nc(C)[n-]c2n1 8745747 343021325 /nfs/dbraw/zinc/02/13/25/343021325.db2.gz OUSKOJVVHXUPTP-UHFFFAOYSA-N -1 0 180.236 1.030 50 0 ADAARM C[C@H](CC(=O)[O-])CC(=O)N1CCCC1 9849507 343021538 /nfs/dbraw/zinc/02/15/38/343021538.db2.gz RQAHARVRSGSJNY-QMMMGPOBSA-N -1 0 199.250 1.110 50 0 ADAARM Cc1cc(C(=O)[O-])c2c(C)noc2n1 9579615 343021584 /nfs/dbraw/zinc/02/15/84/343021584.db2.gz FSGQUBXBQDIYBH-UHFFFAOYSA-N -1 0 192.174 1.538 50 0 in-vitro ADAARM Cc1cc2nc(C)c(Cl)c(=O)n2[n-]1 9260972 343021762 /nfs/dbraw/zinc/02/17/62/343021762.db2.gz IDIBGHAYQCWPEI-UHFFFAOYSA-N -1 0 197.625 1.705 50 0 ADAARM Cc1nc(/C=C/C(=O)[O-])cs1 9953714 343022059 /nfs/dbraw/zinc/02/20/59/343022059.db2.gz XLGMDBLELDJXLS-NSCUHMNNSA-N -1 0 169.205 1.549 50 0 ADAARM Cc1cccc(NC(=O)CC(=O)[O-])c1 10300761 343022255 /nfs/dbraw/zinc/02/22/55/343022255.db2.gz VXGWLFVNSUWCNK-UHFFFAOYSA-N -1 0 193.202 1.408 50 0 in-vitro ADAARM CCCC(=O)N1CCC(C(=O)[O-])CC1 11566517 343022568 /nfs/dbraw/zinc/02/25/68/343022568.db2.gz MTJRPNQAZYWTDD-UHFFFAOYSA-N -1 0 199.250 1.110 50 0 ADAARM Cc1nc2cc(CC(=O)[O-])ccc2[nH]1 11567755 343022619 /nfs/dbraw/zinc/02/26/19/343022619.db2.gz KFTOKXRMVWZJHK-UHFFFAOYSA-N -1 0 190.202 1.498 50 0 in-vitro ADAARM C[C@H](Cc1cccnc1)C(=O)[O-] 11633016 343023512 /nfs/dbraw/zinc/02/35/12/343023512.db2.gz DZRWATJWDHWPJW-SSDOTTSWSA-N -1 0 165.192 1.345 50 0 in-vitro ADAARM CCCC(=O)N1CCCC[C@@H]1C(=O)[O-] 11638331 343023939 /nfs/dbraw/zinc/02/39/39/343023939.db2.gz YAROARGCVPNPHK-MRVPVSSYSA-N -1 0 199.250 1.252 50 0 in-vitro ADAARM CC(C)c1nc(CC(=O)[O-])cs1 11760977 343024337 /nfs/dbraw/zinc/02/43/37/343024337.db2.gz QAHUPGYNFRCHGD-UHFFFAOYSA-N -1 0 185.248 1.894 50 0 ADAARM CN(CCCC(=O)[O-])c1ccccc1 11798889 343024412 /nfs/dbraw/zinc/02/44/12/343024412.db2.gz QGFFPYGZQUFNIS-UHFFFAOYSA-N -1 0 193.246 1.988 50 0 ADAARM CN(C)c1cccc(OCC(=O)[O-])c1 11799548 343024430 /nfs/dbraw/zinc/02/44/30/343024430.db2.gz HGLBGFSZQOWANY-UHFFFAOYSA-N -1 0 195.218 1.216 50 0 in-vitro ADAARM Cc1csc(C(=O)[O-])n1 11764179 343024536 /nfs/dbraw/zinc/02/45/36/343024536.db2.gz GNGDWDFLILPTKL-UHFFFAOYSA-N -1 0 143.167 1.150 50 0 in-vitro ADAARM CC(C)c1nc(C(=O)[O-])cs1 11760836 343024596 /nfs/dbraw/zinc/02/45/96/343024596.db2.gz XHYVJUUPYNCLHY-UHFFFAOYSA-N -1 0 171.221 1.965 50 0 in-vitro ADAARM CC(C)c1cc(C(=O)[O-])nn1C 11802056 343024611 /nfs/dbraw/zinc/02/46/11/343024611.db2.gz WGUJIFSGTIEUPS-UHFFFAOYSA-N -1 0 168.196 1.242 50 0 in-vitro ADAARM C[C@H](C(=O)[O-])N(C)c1ccccc1 11851992 343025438 /nfs/dbraw/zinc/02/54/38/343025438.db2.gz BEIMQZCXRUNTAS-MRVPVSSYSA-N -1 0 179.219 1.596 50 0 ADAARM C[C@H](C(=O)[O-])N1CCc2ccccc21 11851964 343025715 /nfs/dbraw/zinc/02/57/15/343025715.db2.gz CJXXGRUDOJACAH-MRVPVSSYSA-N -1 0 191.230 1.522 50 0 in-vitro ADAARM C[C@H]1Cc2ccccc2N1CC(=O)[O-] 11863667 343025753 /nfs/dbraw/zinc/02/57/53/343025753.db2.gz HRKSSOYXXRCQAM-QMMMGPOBSA-N -1 0 191.230 1.522 50 0 in-vitro ADAARM CCCC(=O)N1CCC[C@@H](C(=O)[O-])C1 11891189 343026503 /nfs/dbraw/zinc/02/65/03/343026503.db2.gz PCAOWXFECSLJQA-MRVPVSSYSA-N -1 0 199.250 1.110 50 0 in-vitro ADAARM CC(C)n1ccc(C(=O)[O-])n1 11920474 343026577 /nfs/dbraw/zinc/02/65/77/343026577.db2.gz NZOZNIDXTXBUDN-UHFFFAOYSA-N -1 0 154.169 1.162 50 0 in-vitro ADAARM Cc1nn(C(C)C)cc1C(=O)[O-] 11920557 343026629 /nfs/dbraw/zinc/02/66/29/343026629.db2.gz JOTOIXQDQQRWDI-UHFFFAOYSA-N -1 0 168.196 1.471 50 0 ADAARM CC(C)n1cc(Cl)c(C(=O)[O-])n1 11920476 343026639 /nfs/dbraw/zinc/02/66/39/343026639.db2.gz OSPYIDWWAWGJPV-UHFFFAOYSA-N -1 0 188.614 1.816 50 0 in-vitro ADAARM Cc1nn(C(C)C)c(C)c1C(=O)[O-] 11920459 343026723 /nfs/dbraw/zinc/02/67/23/343026723.db2.gz YLPYLNUXWGDQAG-UHFFFAOYSA-N -1 0 182.223 1.779 50 0 in-vitro ADAARM CC(C)[C@@H](C(=O)[O-])n1cccc1 11920662 343027001 /nfs/dbraw/zinc/02/70/01/343027001.db2.gz HAWLRFHCZBAAQG-QMMMGPOBSA-N -1 0 167.208 1.770 50 0 ADAARM Cc1coc(C)c1C(=O)[O-] 11919802 343026816 /nfs/dbraw/zinc/02/68/16/343026816.db2.gz JFXXYKVSLHRBAA-UHFFFAOYSA-N -1 0 140.138 1.595 50 0 in-vitro ADAARM CC(C)[C@H](C(=O)[O-])n1cccc1 11920663 343027385 /nfs/dbraw/zinc/02/73/85/343027385.db2.gz HAWLRFHCZBAAQG-MRVPVSSYSA-N -1 0 167.208 1.770 50 0 ADAARM Cc1nc(N(C)C)sc1C(=O)[O-] 12243780 343028372 /nfs/dbraw/zinc/02/83/72/343028372.db2.gz AWFVJEVQVOMTOD-UHFFFAOYSA-N -1 0 186.236 1.216 50 0 in-vitro ADAARM CCCCn1ccc(C(=O)[O-])n1 12357780 343028602 /nfs/dbraw/zinc/02/86/02/343028602.db2.gz PZSMGLAWCKFIGE-UHFFFAOYSA-N -1 0 168.196 1.381 50 0 ADAARM CC(C)Cn1nccc1C(=O)[O-] 12357788 343028622 /nfs/dbraw/zinc/02/86/22/343028622.db2.gz XTWDDHNVKGTPLR-UHFFFAOYSA-N -1 0 168.196 1.237 50 0 in-vitro ADAARM CCn1nc(C)c(CC(=O)[O-])c1C 12345454 343028623 /nfs/dbraw/zinc/02/86/23/343028623.db2.gz UYGRRTZTDSPSJM-UHFFFAOYSA-N -1 0 182.223 1.147 50 0 in-vitro ADAARM Cc1cc(=O)n(Cc2ccccc2)[n-]1 12341803 343028633 /nfs/dbraw/zinc/02/86/33/343028633.db2.gz MEDQPHZEAUFCTK-UHFFFAOYSA-N -1 0 188.230 1.795 50 0 in-vitro ADAARM CCCCn1nccc1C(=O)[O-] 12357785 343028684 /nfs/dbraw/zinc/02/86/84/343028684.db2.gz GPCNIDIHJOJQFF-UHFFFAOYSA-N -1 0 168.196 1.381 50 0 in-vitro ADAARM Cc1cnn(CCCC(=O)[O-])c1 12351581 343028705 /nfs/dbraw/zinc/02/87/05/343028705.db2.gz LEEJKQABVVGZJR-UHFFFAOYSA-N -1 0 168.196 1.056 50 0 ADAARM CC(C)Cn1cc(C(=O)[O-])cn1 12357801 343028713 /nfs/dbraw/zinc/02/87/13/343028713.db2.gz GGCZGOHSQFDUNX-UHFFFAOYSA-N -1 0 168.196 1.237 50 0 in-vitro ADAARM CC[C@H](C)n1ccc(C(=O)[O-])n1 12357782 343028738 /nfs/dbraw/zinc/02/87/38/343028738.db2.gz YDAUCZLFEXQTRK-LURJTMIESA-N -1 0 168.196 1.552 50 0 ADAARM Cc1cc(C(=O)[O-])nn1CC(F)F 12355441 343028778 /nfs/dbraw/zinc/02/87/78/343028778.db2.gz BJHNVFLWZWOFRQ-UHFFFAOYSA-N -1 0 190.149 1.155 50 0 ADAARM CC(C)Cn1ccc(C(=O)[O-])n1 12357783 343028804 /nfs/dbraw/zinc/02/88/04/343028804.db2.gz OJNMBVZDZDXYGP-UHFFFAOYSA-N -1 0 168.196 1.237 50 0 in-vitro ADAARM CC[C@H](C)n1nccc1C(=O)[O-] 12357787 343028834 /nfs/dbraw/zinc/02/88/34/343028834.db2.gz KCQPLWZBEBFRJF-LURJTMIESA-N -1 0 168.196 1.552 50 0 ADAARM CC(C)n1ncc(Cl)c1C(=O)[O-] 12357790 343028878 /nfs/dbraw/zinc/02/88/78/343028878.db2.gz IJAOEUBLOJKEGB-UHFFFAOYSA-N -1 0 188.614 1.816 50 0 ADAARM Cc1ccc(F)c(CC(=O)[O-])c1 12359222 343029107 /nfs/dbraw/zinc/02/91/07/343029107.db2.gz CQFSSMCJXPLZAT-UHFFFAOYSA-N -1 0 168.167 1.761 50 0 in-vitro ADAARM Cc1cc(F)c(F)cc1C(=O)[O-] 12359154 343029257 /nfs/dbraw/zinc/02/92/57/343029257.db2.gz LDMHYYGJZWDBQL-UHFFFAOYSA-N -1 0 172.130 1.971 50 0 in-vitro ADAARM Cc1cc2[nH]cnc2cc1C(=O)[O-] 12359105 343029262 /nfs/dbraw/zinc/02/92/62/343029262.db2.gz ZHZZGQXASQPFLC-UHFFFAOYSA-N -1 0 176.175 1.570 50 0 ADAARM C[S@](=O)c1cccc(CC(=O)[O-])c1 12359318 343029439 /nfs/dbraw/zinc/02/94/39/343029439.db2.gz DXFCQIDRHQFCHE-CYBMUJFWSA-N -1 0 198.243 1.051 50 0 ADAARM CCn1nccc1SCC(=O)[O-] 12397100 343030212 /nfs/dbraw/zinc/03/02/12/343030212.db2.gz NNVOIOKXFKNKLS-UHFFFAOYSA-N -1 0 186.236 1.080 50 0 ADAARM CC[C@H](C(=O)[O-])n1nccc1C 12396415 343030240 /nfs/dbraw/zinc/03/02/40/343030240.db2.gz KUVOMGRDUQKIEG-SSDOTTSWSA-N -1 0 168.196 1.227 50 0 ADAARM Cc1noc(C(F)F)c1C(=O)[O-] 12398339 343030363 /nfs/dbraw/zinc/03/03/63/343030363.db2.gz SZTOBRVCMIZRKS-UHFFFAOYSA-N -1 0 177.106 1.619 50 0 in-vitro ADAARM CC[C@H](C(=O)[O-])n1cc(C)cn1 12398369 343030475 /nfs/dbraw/zinc/03/04/75/343030475.db2.gz WVHMKGAITREJPV-SSDOTTSWSA-N -1 0 168.196 1.227 50 0 ADAARM Cc1cnn([C@H](C(=O)[O-])C(C)C)c1 12399014 343030486 /nfs/dbraw/zinc/03/04/86/343030486.db2.gz CLNIGRUJPUHGHO-QMMMGPOBSA-N -1 0 182.223 1.473 50 0 ADAARM Cc1cnn([C@@H](C(=O)[O-])C(C)C)c1 12399015 343030522 /nfs/dbraw/zinc/03/05/22/343030522.db2.gz CLNIGRUJPUHGHO-MRVPVSSYSA-N -1 0 182.223 1.473 50 0 ADAARM Cc1cc(CSCC(=O)[O-])no1 12398776 343030539 /nfs/dbraw/zinc/03/05/39/343030539.db2.gz NPAKOYMJSYADNC-UHFFFAOYSA-N -1 0 187.220 1.301 50 0 in-vitro ADAARM CC(C)c1nccn1[C@@H](C)C(=O)[O-] 13426460 343034543 /nfs/dbraw/zinc/03/45/43/343034543.db2.gz QMNCDROLDBBKDH-ZETCQYMHSA-N -1 0 182.223 1.652 50 0 ADAARM CCCC[C@H](O)CCC(=O)[O-] 13507482 343035095 /nfs/dbraw/zinc/03/50/95/343035095.db2.gz ZRNOVONGMRDZEL-ZETCQYMHSA-N -1 0 160.213 1.402 50 0 ADAARM CCCC[C@@H](O)CCC(=O)[O-] 13507480 343035196 /nfs/dbraw/zinc/03/51/96/343035196.db2.gz ZRNOVONGMRDZEL-SSDOTTSWSA-N -1 0 160.213 1.402 50 0 ADAARM Cc1cc(C)c(C(=O)[O-])o1 13494669 343035300 /nfs/dbraw/zinc/03/53/00/343035300.db2.gz GTQYEIUBJMVDIQ-UHFFFAOYSA-N -1 0 140.138 1.595 50 0 in-vitro ADAARM CC(C)c1noc(CCC(=O)[O-])n1 13483701 343035320 /nfs/dbraw/zinc/03/53/20/343035320.db2.gz FWPKNMGXOWKKGU-UHFFFAOYSA-N -1 0 184.195 1.210 50 0 ADAARM C[C@](O)(C(=O)[O-])c1cccc(F)c1 13547172 343036092 /nfs/dbraw/zinc/03/60/92/343036092.db2.gz YRQHJHMZTAVAGK-SECBINFHSA-N -1 0 184.166 1.118 50 0 in-vitro ADAARM C[C@H]1CCCC[C@@H]1C(=O)NCC(=O)[O-] 13609474 343037038 /nfs/dbraw/zinc/03/70/38/343037038.db2.gz ZZWQSFOCJWXTNU-YUMQZZPRSA-N -1 0 199.250 1.014 50 0 ADAARM CN(CCC(=O)[O-])c1cccc(F)c1 14001742 343038144 /nfs/dbraw/zinc/03/81/44/343038144.db2.gz YDEAVBBKFPDOCO-UHFFFAOYSA-N -1 0 197.209 1.737 50 0 in-vitro ADAARM CCc1nccn1[C@H](C)C(=O)[O-] 14000382 343038166 /nfs/dbraw/zinc/03/81/66/343038166.db2.gz UVRKFWGOJHEIIQ-ZCFIWIBFSA-N -1 0 168.196 1.091 50 0 in-vitro ADAARM CN(CCC(=O)[O-])c1ccc(F)cc1 14001746 343038361 /nfs/dbraw/zinc/03/83/61/343038361.db2.gz BRFMUNVVGCCVJG-UHFFFAOYSA-N -1 0 197.209 1.737 50 0 in-vitro ADAARM Cc1cccc(N(C)CCC(=O)[O-])c1 14001733 343038363 /nfs/dbraw/zinc/03/83/63/343038363.db2.gz SLVDFWYOQCMVTM-UHFFFAOYSA-N -1 0 193.246 1.906 50 0 ADAARM CCc1nccn1[C@@H](C)C(=O)[O-] 14000380 343038411 /nfs/dbraw/zinc/03/84/11/343038411.db2.gz UVRKFWGOJHEIIQ-LURJTMIESA-N -1 0 168.196 1.091 50 0 in-vitro ADAARM CC1=C(C(=O)[O-])C(C)(C)C[C@H](O)C1 14511391 343039084 /nfs/dbraw/zinc/03/90/84/343039084.db2.gz VLNNCUQICIFEOF-SSDOTTSWSA-N -1 0 184.235 1.568 50 0 biogenic ADAARM O=C([O-])C(Cl)(Cl)C(F)(F)F 14628880 343039554 /nfs/dbraw/zinc/03/95/54/343039554.db2.gz OEOQSGPFZFSHBS-UHFFFAOYSA-N -1 0 196.939 1.807 50 0 in-vitro ADAARM O=C([O-])c1ccn(-c2ccccc2)n1 14684057 343039710 /nfs/dbraw/zinc/03/97/10/343039710.db2.gz LAWUBNJMRGMNQD-UHFFFAOYSA-N -1 0 188.186 1.571 50 0 in-vitro ADAARM Cc1ccc2c(C(=O)[O-])n[nH]c2c1 14984622 343040588 /nfs/dbraw/zinc/04/05/88/343040588.db2.gz PXMCNJOQYWBJDO-UHFFFAOYSA-N -1 0 176.175 1.570 50 0 ADAARM Cc1cccc2[nH]nc(C(=O)[O-])c12 14984619 343040629 /nfs/dbraw/zinc/04/06/29/343040629.db2.gz PNRZINGBFITCFA-UHFFFAOYSA-N -1 0 176.175 1.570 50 0 in-vitro ADAARM Cc1csc2nc(CC(=O)[O-])cn12 14988225 343040858 /nfs/dbraw/zinc/04/08/58/343040858.db2.gz VWMBQSZREIYZLS-UHFFFAOYSA-N -1 0 196.231 1.331 50 0 ADAARM Cc1cccc2c(C(=O)[O-])n[nH]c12 14985874 343040997 /nfs/dbraw/zinc/04/09/97/343040997.db2.gz BRQJRWNBYGCLDU-UHFFFAOYSA-N -1 0 176.175 1.570 50 0 in-vitro ADAARM Cc1cc(N)cc(C(=O)[O-])c1 14985983 343041007 /nfs/dbraw/zinc/04/10/07/343041007.db2.gz CWBYBPGSAFKSEJ-UHFFFAOYSA-N -1 0 151.165 1.275 50 0 in-vitro ADAARM CCn1nc(CC(C)C)cc1C(=O)[O-] 14985120 343041083 /nfs/dbraw/zinc/04/10/83/343041083.db2.gz DZGHINKQRGJIHM-UHFFFAOYSA-N -1 0 196.250 1.800 50 0 in-vitro ADAARM Cc1ccc(OCC(=O)[O-])c(C=O)c1 15014359 343041124 /nfs/dbraw/zinc/04/11/24/343041124.db2.gz LBWSPPAVWSPIPM-UHFFFAOYSA-N -1 0 194.186 1.271 50 0 in-vitro ADAARM Cc1c(C(=O)[O-])noc1Cl 15021186 343041372 /nfs/dbraw/zinc/04/13/72/343041372.db2.gz UTIIHJGDHSSJQC-UHFFFAOYSA-N -1 0 161.544 1.335 50 0 ADAARM Cc1cccc(CS(=O)(=O)[O-])c1 15019552 343041377 /nfs/dbraw/zinc/04/13/77/343041377.db2.gz AXFLDORILYNMPW-UHFFFAOYSA-N -1 0 186.232 1.383 50 0 ADAARM Cc1c[nH]c(C)c1C(=O)[O-] 15121070 343041739 /nfs/dbraw/zinc/04/17/39/343041739.db2.gz XBPJVSRTTKVMEN-UHFFFAOYSA-N -1 0 139.154 1.330 50 0 in-vitro ADAARM Cc1ccc(NC(=O)C(=O)[O-])c(C)c1 15416892 343041831 /nfs/dbraw/zinc/04/18/31/343041831.db2.gz UMMCXMRHZHUXPU-UHFFFAOYSA-N -1 0 193.202 1.327 50 0 in-vitro ADAARM Cc1ccc(C(=O)[O-])nc1C 15121066 343041848 /nfs/dbraw/zinc/04/18/48/343041848.db2.gz QEFFZWNEMCFCAN-UHFFFAOYSA-N -1 0 151.165 1.397 50 0 in-vitro ADAARM Cc1cc(C(=O)[O-])c(Cl)nn1 15444623 343042247 /nfs/dbraw/zinc/04/22/47/343042247.db2.gz JGILMNHDPYZDPZ-UHFFFAOYSA-N -1 0 172.571 1.137 50 0 in-vitro ADAARM Cc1nnc(-c2ccccc2)[n-]c1=O 15986903 343043196 /nfs/dbraw/zinc/04/31/96/343043196.db2.gz GQOHHBLOVGBIIF-UHFFFAOYSA-N -1 0 187.202 1.553 50 0 ADAARM Cc1cc2ccc(C(=O)[O-])cn2c1 16124655 343043803 /nfs/dbraw/zinc/04/38/03/343043803.db2.gz XOOAKEGVFPDCFD-UHFFFAOYSA-N -1 0 175.187 1.946 50 0 in-vitro ADAARM Cc1nc2c(C(=O)[O-])cccc2[nH]1 16677909 343044099 /nfs/dbraw/zinc/04/40/99/343044099.db2.gz LVUZVFVJPPDROZ-UHFFFAOYSA-N -1 0 176.175 1.570 50 0 in-vitro ADAARM Cc1cc(C(=O)C(=O)[O-])c(C)s1 16607052 343044168 /nfs/dbraw/zinc/04/41/68/343044168.db2.gz CBROQZZNEVVEPQ-UHFFFAOYSA-N -1 0 184.216 1.632 50 0 ADAARM Cc1cc(=O)[n-]c(C(F)(F)F)n1 16678690 343044320 /nfs/dbraw/zinc/04/43/20/343044320.db2.gz UCULFLJNPKTZFE-UHFFFAOYSA-N -1 0 178.113 1.097 50 0 in-vitro ADAARM Cc1noc(C)c1[C@H](C)C(=O)[O-] 16887382 343044582 /nfs/dbraw/zinc/04/45/82/343044582.db2.gz AQRVUMXOCHIWOV-BYPYZUCNSA-N -1 0 169.180 1.480 50 0 in-vitro ADAARM CC1(C)[C@H]2CC[C@]1(C)C([O-])=CC2=O 16916993 343044598 /nfs/dbraw/zinc/04/45/98/343044598.db2.gz ZTIUZVPQAUZNLG-WRWORJQWSA-N -1 0 180.247 1.971 50 0 ADAARM C[C@H](O)[C@@H]1C[C@@H](CC(=O)[O-])C1(C)C 16925144 343044664 /nfs/dbraw/zinc/04/46/64/343044664.db2.gz JYNRDUMRXYBIKG-FXQIFTODSA-N -1 0 186.251 1.504 50 0 ADAARM CC(C)Nc1nc(C(=O)[O-])cs1 16697425 343044668 /nfs/dbraw/zinc/04/46/68/343044668.db2.gz HULGNRJQYKBQCC-UHFFFAOYSA-N -1 0 186.236 1.662 50 0 in-vitro ADAARM Cc1noc(C)c1[C@@H](C)C(=O)[O-] 16887381 343044684 /nfs/dbraw/zinc/04/46/84/343044684.db2.gz AQRVUMXOCHIWOV-SCSAIBSYSA-N -1 0 169.180 1.480 50 0 in-vitro ADAARM C[C@H](NC(=O)C1CCCCC1)C(=O)[O-] 16711905 343044705 /nfs/dbraw/zinc/04/47/05/343044705.db2.gz LYBZCFYXVCCLLS-ZETCQYMHSA-N -1 0 199.250 1.156 50 0 in-vitro ADAARM CCc1nc(C)c(C(=O)[O-])o1 19090370 343050238 /nfs/dbraw/zinc/05/02/38/343050238.db2.gz GKZNKAQBBPQEBU-UHFFFAOYSA-N -1 0 155.153 1.244 50 0 in-vitro ADAARM CC[C@H](C(=O)[O-])n1cccc1 19092757 343050695 /nfs/dbraw/zinc/05/06/95/343050695.db2.gz BAAAPDYRIGZLBL-SSDOTTSWSA-N -1 0 153.181 1.524 50 0 in-vitro ADAARM Cc1cc2c(=O)[nH]c(=S)[n-]c2s1 18101268 343047743 /nfs/dbraw/zinc/04/77/43/343047743.db2.gz JBBMDBAUKIIVJP-UHFFFAOYSA-N -1 0 198.272 1.956 50 0 in-vitro ADAARM CCc1c(C)nc2cc(C)[n-]n2c1=O 18122013 343048001 /nfs/dbraw/zinc/04/80/01/343048001.db2.gz UUVXGABIGFIKPN-UHFFFAOYSA-N -1 0 191.234 1.202 50 0 ADAARM Cc1nc(C2CC2)[n-]c(=O)c1Cl 18213384 343048497 /nfs/dbraw/zinc/04/84/97/343048497.db2.gz VYMBUMVBJGWSSR-UHFFFAOYSA-N -1 0 184.626 1.609 50 0 in-vitro ADAARM CCCCCSc1nncc(=O)[n-]1 18202926 343048501 /nfs/dbraw/zinc/04/85/01/343048501.db2.gz XLCUECVXYSQBHK-UHFFFAOYSA-N -1 0 199.279 1.860 50 0 ADAARM Cc1ccc2c(c1)C[C@@H](C(=O)[O-])N2 19088648 343049374 /nfs/dbraw/zinc/04/93/74/343049374.db2.gz OSIPNOMHRFQTHA-VIFPVBQESA-N -1 0 177.203 1.416 50 0 in-vitro ADAARM Cc1ccc2c(c1)C[C@H](C(=O)[O-])N2 19088646 343049430 /nfs/dbraw/zinc/04/94/30/343049430.db2.gz OSIPNOMHRFQTHA-SECBINFHSA-N -1 0 177.203 1.416 50 0 in-vitro ADAARM CC(C)Cc1cc(C(=O)[O-])on1 19089771 343049837 /nfs/dbraw/zinc/04/98/37/343049837.db2.gz RMWIOKNXSJKWNK-UHFFFAOYSA-N -1 0 169.180 1.571 50 0 in-vitro ADAARM Cc1n[nH]c(CCC(=O)[O-])c1C 19089059 343049870 /nfs/dbraw/zinc/04/98/70/343049870.db2.gz FVVLUTXXHDGTHR-UHFFFAOYSA-N -1 0 168.196 1.044 50 0 ADAARM CCc1nc(C)c(C(=O)[O-])s1 19091417 343050157 /nfs/dbraw/zinc/05/01/57/343050157.db2.gz RIJXYOPYBANALA-UHFFFAOYSA-N -1 0 171.221 1.712 50 0 in-vitro ADAARM Cc1cccn2c(CC(=O)[O-])cnc12 19091407 343050246 /nfs/dbraw/zinc/05/02/46/343050246.db2.gz UKRFQPYIYWEQKG-UHFFFAOYSA-N -1 0 190.202 1.270 50 0 ADAARM Cc1ccc2c(c1)c(C(=O)[O-])nn2C 19092625 343050591 /nfs/dbraw/zinc/05/05/91/343050591.db2.gz WNBAJBKNPZUTIB-UHFFFAOYSA-N -1 0 190.202 1.580 50 0 in-vitro ADAARM Cc1cccc(NC(=O)C(=O)[O-])c1C 19092686 343050733 /nfs/dbraw/zinc/05/07/33/343050733.db2.gz XMVLYJCDWHLCGZ-UHFFFAOYSA-N -1 0 193.202 1.327 50 0 in-vitro ADAARM Cc1cccc2nc(C(=O)[O-])c(F)n12 19092087 343050832 /nfs/dbraw/zinc/05/08/32/343050832.db2.gz GSSTWOCERRXBNX-UHFFFAOYSA-N -1 0 194.165 1.480 50 0 in-vitro ADAARM Cc1cccn2c(F)c(C(=O)[O-])nc12 19092002 343050848 /nfs/dbraw/zinc/05/08/48/343050848.db2.gz AAWQTVRTAPCMLT-UHFFFAOYSA-N -1 0 194.165 1.480 50 0 in-vitro ADAARM CC(C)[C@@H]1C[C@H](C(=O)[O-])CCO1 19093597 343051021 /nfs/dbraw/zinc/05/10/21/343051021.db2.gz OANZNLSVCHRGLN-SFYZADRCSA-N -1 0 172.224 1.522 50 0 ADAARM Cc1cc2nc(C(=O)[O-])cc(C)n2n1 19093300 343051086 /nfs/dbraw/zinc/05/10/86/343051086.db2.gz MRDPXJMGOYYABT-UHFFFAOYSA-N -1 0 191.190 1.044 50 0 in-vitro ADAARM CC(C)c1nccc(C(=O)[O-])n1 19093261 343051100 /nfs/dbraw/zinc/05/11/00/343051100.db2.gz VSALLHNSJLKESM-UHFFFAOYSA-N -1 0 166.180 1.298 50 0 in-vitro ADAARM CCCC[C@@H]1C[C@@H]1C(=O)[O-] 19093876 343051137 /nfs/dbraw/zinc/05/11/37/343051137.db2.gz LITGHZCLHRJIAM-RQJHMYQMSA-N -1 0 142.198 1.897 50 0 in-vitro ADAARM CCCC[C@@H]1C[C@H]1C(=O)[O-] 19093880 343051164 /nfs/dbraw/zinc/05/11/64/343051164.db2.gz LITGHZCLHRJIAM-RNFRBKRXSA-N -1 0 142.198 1.897 50 0 in-vitro ADAARM CC(C)[C@H]1C[C@@H](C(=O)[O-])CCO1 19093595 343051226 /nfs/dbraw/zinc/05/12/26/343051226.db2.gz OANZNLSVCHRGLN-JGVFFNPUSA-N -1 0 172.224 1.522 50 0 ADAARM Cc1[nH]c(=S)sc1CC(=O)[O-] 19230184 343052010 /nfs/dbraw/zinc/05/20/10/343052010.db2.gz KYBOCQHDFLVQIB-UHFFFAOYSA-N -1 0 189.261 1.367 50 0 in-vitro ADAARM Cc1nc2c(C)cccn2c1C(=O)[O-] 19201708 343052103 /nfs/dbraw/zinc/05/21/03/343052103.db2.gz CAFXSRDUIAZBHO-UHFFFAOYSA-N -1 0 190.202 1.649 50 0 in-vitro ADAARM CC(C)Oc1ncccc1C(=O)[O-] 19274548 343052590 /nfs/dbraw/zinc/05/25/90/343052590.db2.gz FDVRXYBXOOUUQY-UHFFFAOYSA-N -1 0 181.191 1.567 50 0 biogenic,in-vitro ADAARM Cc1nccn1CCCC(=O)[O-] 19398055 343053901 /nfs/dbraw/zinc/05/39/01/343053901.db2.gz ILAKRGWTYGOVOH-UHFFFAOYSA-N -1 0 168.196 1.056 50 0 in-vitro ADAARM CC(C)[C@H](C(=O)[O-])n1ccnc1 19409960 343054318 /nfs/dbraw/zinc/05/43/18/343054318.db2.gz GXCYGUNYRIGUQX-SSDOTTSWSA-N -1 0 168.196 1.165 50 0 in-vitro ADAARM CC(F)(F)CCC(=O)[O-] 19407990 343054322 /nfs/dbraw/zinc/05/43/22/343054322.db2.gz IMDBVJNJIGOFTM-UHFFFAOYSA-N -1 0 138.113 1.506 50 0 ADAARM CC(C)[C@@H](C(=O)[O-])n1ccnc1 19409958 343054511 /nfs/dbraw/zinc/05/45/11/343054511.db2.gz GXCYGUNYRIGUQX-ZETCQYMHSA-N -1 0 168.196 1.165 50 0 in-vitro ADAARM Cc1ccc(C(=O)[O-])c(C)n1 19414043 343054554 /nfs/dbraw/zinc/05/45/54/343054554.db2.gz LZKZDAMNFOVXBN-UHFFFAOYSA-N -1 0 151.165 1.397 50 0 in-vitro ADAARM CC1CCC(OCC(=O)[O-])CC1 19434629 343055126 /nfs/dbraw/zinc/05/51/26/343055126.db2.gz UFUYOULOUIQUQD-UHFFFAOYSA-N -1 0 172.224 1.666 50 0 in-vitro ADAARM Cc1ccc(SCC(=O)[O-])nc1 19432344 343055160 /nfs/dbraw/zinc/05/51/60/343055160.db2.gz KMMNNEQNFNTSPD-UHFFFAOYSA-N -1 0 183.232 1.567 50 0 ADAARM CC(C)c1nccn1CC(=O)[O-] 19454441 343055604 /nfs/dbraw/zinc/05/56/04/343055604.db2.gz GDYODZVJBGCMLU-UHFFFAOYSA-N -1 0 168.196 1.091 50 0 ADAARM CC(C)S[C@@H](C)C(=O)[O-] 19441111 343055728 /nfs/dbraw/zinc/05/57/28/343055728.db2.gz YFAOQZIUURICKV-YFKPBYRVSA-N -1 0 148.227 1.601 50 0 in-vitro ADAARM Cc1ccc(NCCC(=O)[O-])nc1 19472123 343055768 /nfs/dbraw/zinc/05/57/68/343055768.db2.gz QKCYNVOCHOEPFM-UHFFFAOYSA-N -1 0 180.207 1.277 50 0 in-vitro ADAARM C[C@H](OCC(F)(F)F)C(=O)[O-] 19505935 343056585 /nfs/dbraw/zinc/05/65/85/343056585.db2.gz WLVIHEZFLDLAON-VKHMYHEASA-N -1 0 172.102 1.038 50 0 in-vitro ADAARM CCCCS[C@H](C)C(=O)[O-] 19503995 343056748 /nfs/dbraw/zinc/05/67/48/343056748.db2.gz VVXUMDXOTNQMQQ-ZCFIWIBFSA-N -1 0 162.254 1.993 50 0 in-vitro ADAARM CC(C)OCCCC(=O)[O-] 19505007 343056757 /nfs/dbraw/zinc/05/67/57/343056757.db2.gz QEILUWNNSOGIFP-UHFFFAOYSA-N -1 0 146.186 1.276 50 0 ADAARM C[C@H](OC[C@H]1CCCCO1)C(=O)[O-] 19517903 343057127 /nfs/dbraw/zinc/05/71/27/343057127.db2.gz IRLQQMAIHXIZDR-JGVFFNPUSA-N -1 0 188.223 1.045 50 0 in-vitro ADAARM Cc1noc(C2CC2)c1C(=O)[O-] 19682386 343058079 /nfs/dbraw/zinc/05/80/79/343058079.db2.gz VWANLQRSTXOHJR-UHFFFAOYSA-N -1 0 167.164 1.559 50 0 in-vitro ADAARM CC(C)c1nnc(CCC(=O)[O-])o1 19702642 343058608 /nfs/dbraw/zinc/05/86/08/343058608.db2.gz LQMHXBLLXPHUOL-UHFFFAOYSA-N -1 0 184.195 1.210 50 0 in-vitro ADAARM C[C@H](C(=O)[O-])c1ccco1 19726378 343058772 /nfs/dbraw/zinc/05/87/72/343058772.db2.gz RECIZLOZHLQXAC-YFKPBYRVSA-N -1 0 140.138 1.468 50 0 in-vitro ADAARM C[C@H](C(=O)[O-])C1CCC1 19726547 343058913 /nfs/dbraw/zinc/05/89/13/343058913.db2.gz RHFMBAUXLFDCJS-YFKPBYRVSA-N -1 0 128.171 1.507 50 0 in-vitro ADAARM C[C@H](C(=O)[O-])c1cccs1 19726352 343058957 /nfs/dbraw/zinc/05/89/57/343058957.db2.gz KTKWUKAYWFMQSO-YFKPBYRVSA-N -1 0 156.206 1.936 50 0 in-vitro ADAARM C[C@H](C(=O)[O-])C1CCCC1 19726593 343058993 /nfs/dbraw/zinc/05/89/93/343058993.db2.gz HXUKLEOOKNOIJM-LURJTMIESA-N -1 0 142.198 1.897 50 0 in-vitro ADAARM C[C@H](C(=O)[O-])C1CC1 19726499 343059026 /nfs/dbraw/zinc/05/90/26/343059026.db2.gz AMOJMSPUYHSMKI-BYPYZUCNSA-N -1 0 114.144 1.117 50 0 in-vitro ADAARM CCc1nccn1C[C@@H](C)C(=O)[O-] 19735661 343059417 /nfs/dbraw/zinc/05/94/17/343059417.db2.gz VSOYDRTXHAMVGH-SSDOTTSWSA-N -1 0 182.223 1.166 50 0 ADAARM CC(C)c1nccn1CCC(=O)[O-] 19735287 343059493 /nfs/dbraw/zinc/05/94/93/343059493.db2.gz CCERZQAOAPQXRS-UHFFFAOYSA-N -1 0 182.223 1.481 50 0 in-vitro ADAARM CCc1nccn1C[C@H](C)C(=O)[O-] 19735662 343059587 /nfs/dbraw/zinc/05/95/87/343059587.db2.gz VSOYDRTXHAMVGH-ZETCQYMHSA-N -1 0 182.223 1.166 50 0 ADAARM CC1=C(C(=O)[O-])SC2=NCCCN21 19735622 343059628 /nfs/dbraw/zinc/05/96/28/343059628.db2.gz HMXNJNSDKDLPHU-UHFFFAOYSA-N -1 0 198.247 1.111 50 0 in-vitro ADAARM CCc1nc2cc(C(=O)[O-])ccc2[nH]1 19772709 343060207 /nfs/dbraw/zinc/06/02/07/343060207.db2.gz GECPBJINOLYRJI-UHFFFAOYSA-N -1 0 190.202 1.824 50 0 ADAARM Cc1nc2ccccn2c1C(=O)[O-] 19798056 343060703 /nfs/dbraw/zinc/06/07/03/343060703.db2.gz FBIUGCLQMKPURJ-UHFFFAOYSA-N -1 0 176.175 1.341 50 0 in-vitro ADAARM Cc1cnsc1C(=O)[O-] 19801458 343060785 /nfs/dbraw/zinc/06/07/85/343060785.db2.gz JFMUIWOBVJVUAS-UHFFFAOYSA-N -1 0 143.167 1.150 50 0 in-vitro ADAARM Cc1cc(C(=O)[O-])ccc1N(C)C 19801598 343060797 /nfs/dbraw/zinc/06/07/97/343060797.db2.gz IQXJWOLTFBRYOK-UHFFFAOYSA-N -1 0 179.219 1.759 50 0 ADAARM Cc1ccn2c(C(=O)[O-])c(C)nc2c1 19798059 343060801 /nfs/dbraw/zinc/06/08/01/343060801.db2.gz BDKHWMQAUGGNAQ-UHFFFAOYSA-N -1 0 190.202 1.649 50 0 in-vitro ADAARM Cc1ccc2nc(C)c(C(=O)[O-])n2c1 19798057 343060876 /nfs/dbraw/zinc/06/08/76/343060876.db2.gz JCDXLERYTZDKRT-UHFFFAOYSA-N -1 0 190.202 1.649 50 0 in-vitro ADAARM Cc1cc(N(C)C)ccc1C(=O)[O-] 19801596 343061004 /nfs/dbraw/zinc/06/10/04/343061004.db2.gz HQUVDYDVMXKDAL-UHFFFAOYSA-N -1 0 179.219 1.759 50 0 in-vitro ADAARM Cc1cccn2cc(CC(=O)[O-])nc12 19831691 343061264 /nfs/dbraw/zinc/06/12/64/343061264.db2.gz YCTZVTJSUDRKGV-UHFFFAOYSA-N -1 0 190.202 1.270 50 0 in-vitro ADAARM CC(C)Oc1cc(C(=O)[O-])ccn1 19813070 343061435 /nfs/dbraw/zinc/06/14/35/343061435.db2.gz WLKDRXHGHKKQGI-UHFFFAOYSA-N -1 0 181.191 1.567 50 0 in-vitro ADAARM Cc1ccc2nc(CC(=O)[O-])cn2c1 19831688 343061605 /nfs/dbraw/zinc/06/16/05/343061605.db2.gz VJWNDCBXQRHYCF-UHFFFAOYSA-N -1 0 190.202 1.270 50 0 ADAARM CC[C@H](C)Nc1ncccc1C(=O)[O-] 19844605 343061840 /nfs/dbraw/zinc/06/18/40/343061840.db2.gz JOLIDJBLKCREBS-ZETCQYMHSA-N -1 0 194.234 1.990 50 0 ADAARM CC(C)Nc1cc(C(=O)[O-])ccn1 19844580 343062007 /nfs/dbraw/zinc/06/20/07/343062007.db2.gz RDXOHTUCDYEDPE-UHFFFAOYSA-N -1 0 180.207 1.600 50 0 ADAARM CC[C@H](C)Nc1cc(C(=O)[O-])ccn1 19844597 343062093 /nfs/dbraw/zinc/06/20/93/343062093.db2.gz UJINVBFLHIOPES-ZETCQYMHSA-N -1 0 194.234 1.990 50 0 ADAARM Cc1ccc([S@](=O)[O-])cc1 19850261 343062104 /nfs/dbraw/zinc/06/21/04/343062104.db2.gz FXJVNINSOKCNJP-UHFFFAOYSA-N -1 0 156.206 1.576 50 0 in-vitro ADAARM O=C([O-])CCC(=O)C1=C(O)CCCC1 19864989 343062586 /nfs/dbraw/zinc/06/25/86/343062586.db2.gz VIMBGBOPFXUTIT-SSDOTTSWSA-N -1 0 198.218 1.180 50 0 ADAARM O=C([O-])CCC(=O)C1=C(O)CCCC1 19864991 343062637 /nfs/dbraw/zinc/06/26/37/343062637.db2.gz VIMBGBOPFXUTIT-ZETCQYMHSA-N -1 0 198.218 1.180 50 0 ADAARM CC(C)c1nccn1CCCC(=O)[O-] 20030370 343066405 /nfs/dbraw/zinc/06/64/05/343066405.db2.gz ZMNSKGCZXPDORS-UHFFFAOYSA-N -1 0 196.250 1.871 50 0 ADAARM Cc1nnc(-c2cc(N)ccc2O)o1 20120469 343067646 /nfs/dbraw/zinc/06/76/46/343067646.db2.gz FSRKZKWIIJSCSA-UHFFFAOYSA-N -1 0 191.190 1.333 50 0 ADAARM Cc1cccc(C)c1NC(=O)C(=O)[O-] 20185072 343068618 /nfs/dbraw/zinc/06/86/18/343068618.db2.gz JFTAPSBIODPQJN-UHFFFAOYSA-N -1 0 193.202 1.327 50 0 in-vitro ADAARM CN1C[C@@H](CC(=O)[O-])c2ccccc21 20216399 343069387 /nfs/dbraw/zinc/06/93/87/343069387.db2.gz WREUYWYKNQHWFL-MRVPVSSYSA-N -1 0 191.230 1.695 50 0 in-vitro ADAARM CN1C[C@H](CC(=O)[O-])c2ccccc21 20216401 343069470 /nfs/dbraw/zinc/06/94/70/343069470.db2.gz WREUYWYKNQHWFL-QMMMGPOBSA-N -1 0 191.230 1.695 50 0 in-vitro ADAARM C[C@H](CC(=O)[O-])c1cccnc1 20259962 343070331 /nfs/dbraw/zinc/07/03/31/343070331.db2.gz SHXGPDZSJHUZIH-SSDOTTSWSA-N -1 0 165.192 1.660 50 0 ADAARM C[C@H](CC(=O)[O-])c1ccccn1 20260013 343070451 /nfs/dbraw/zinc/07/04/51/343070451.db2.gz GXQDIIZOQIDPSW-SSDOTTSWSA-N -1 0 165.192 1.660 50 0 ADAARM C[C@H](CC(=O)[O-])c1ccco1 20259948 343070476 /nfs/dbraw/zinc/07/04/76/343070476.db2.gz OAYKXVOHCCDXHA-ZCFIWIBFSA-N -1 0 154.165 1.858 50 0 in-vitro ADAARM C[C@H](CC(=O)[O-])C1CC1 20259950 343070500 /nfs/dbraw/zinc/07/05/00/343070500.db2.gz UGFAKPKHHOAZHY-RXMQYKEDSA-N -1 0 128.171 1.507 50 0 in-vitro ADAARM CCC(=CC(=O)[O-])CC 20259871 343070505 /nfs/dbraw/zinc/07/05/05/343070505.db2.gz LKHHEMHSIKGIBO-UHFFFAOYSA-N -1 0 128.171 1.817 50 0 in-vitro ADAARM CN(C)c1cccc(CCC(=O)[O-])c1 20269640 343070847 /nfs/dbraw/zinc/07/08/47/343070847.db2.gz MZBIGTCFTVFNCI-UHFFFAOYSA-N -1 0 193.246 1.770 50 0 in-vitro ADAARM Cc1ccc2c(c1)C=C(C(=O)[O-])CO2 20272569 343070860 /nfs/dbraw/zinc/07/08/60/343070860.db2.gz IOBSSLHZLHJYAQ-UHFFFAOYSA-N -1 0 190.198 1.855 50 0 ADAARM Cc1ccc2nc(C(=O)[O-])c(F)n2c1 20354504 343071888 /nfs/dbraw/zinc/07/18/88/343071888.db2.gz XHUKVCICDHOTLL-UHFFFAOYSA-N -1 0 194.165 1.480 50 0 in-vitro ADAARM CNC(=O)C=C([O-])c1ccccc1 20328884 343071936 /nfs/dbraw/zinc/07/19/36/343071936.db2.gz SPZJJGMSAFGCHX-UHFFFAOYSA-N -1 0 177.203 1.005 50 0 in-vitro ADAARM Cc1ccc2c(c1)O[C@@H](C(=O)[O-])CN2 20357837 343071943 /nfs/dbraw/zinc/07/19/43/343071943.db2.gz RTDBSIZBLCKNOZ-SECBINFHSA-N -1 0 193.202 1.253 50 0 ADAARM CCc1nc(C(=O)[O-])cs1 20357779 343071954 /nfs/dbraw/zinc/07/19/54/343071954.db2.gz NMBMFJUWTJAVBG-UHFFFAOYSA-N -1 0 157.194 1.404 50 0 in-vitro ADAARM Cc1cc(C)c(C(=O)[O-])c(N)c1 20362715 343072241 /nfs/dbraw/zinc/07/22/41/343072241.db2.gz AQVKFJZUSUMLPL-UHFFFAOYSA-N -1 0 165.192 1.584 50 0 in-vitro ADAARM Cc1ccc(F)c(N)c1C(=O)[O-] 20362718 343072295 /nfs/dbraw/zinc/07/22/95/343072295.db2.gz IQPXEMQKUBIGKY-UHFFFAOYSA-N -1 0 169.155 1.415 50 0 in-vitro ADAARM CCC(=O)C=C([O-])c1cccnc1 20375720 343072297 /nfs/dbraw/zinc/07/22/97/343072297.db2.gz LKKOIDNJVDVBEB-UHFFFAOYSA-N -1 0 177.203 1.634 50 0 in-vitro ADAARM Cc1ccc(F)c(C(=O)[O-])c1N 20362716 343072488 /nfs/dbraw/zinc/07/24/88/343072488.db2.gz LQGPVQQUWJIZAH-UHFFFAOYSA-N -1 0 169.155 1.415 50 0 ADAARM Cc1csc(CC(=O)[O-])c1 20439729 343073119 /nfs/dbraw/zinc/07/31/19/343073119.db2.gz GGTJWZPIMZYFNP-UHFFFAOYSA-N -1 0 156.206 1.684 50 0 ADAARM Cc1nc(CCC(=O)[O-])cs1 20440722 343073126 /nfs/dbraw/zinc/07/31/26/343073126.db2.gz SPBAABAULWQNHB-UHFFFAOYSA-N -1 0 171.221 1.469 50 0 in-vitro ADAARM Cc1cnccc1CCC(=O)[O-] 20439224 343073369 /nfs/dbraw/zinc/07/33/69/343073369.db2.gz LGLBNLVESBMHSH-UHFFFAOYSA-N -1 0 165.192 1.407 50 0 in-vitro ADAARM Cc1nc(C(=O)[O-])sc1C 20438695 343073480 /nfs/dbraw/zinc/07/34/80/343073480.db2.gz ICWKPMXHMDXUNE-UHFFFAOYSA-N -1 0 157.194 1.458 50 0 in-vitro ADAARM CC(C)c1ocnc1C(=O)[O-] 20441061 343073495 /nfs/dbraw/zinc/07/34/95/343073495.db2.gz ZVOZWIXEPNCJFY-UHFFFAOYSA-N -1 0 155.153 1.496 50 0 in-vitro ADAARM CN1C(=O)Cc2cc([S-])ccc21 20431250 343073504 /nfs/dbraw/zinc/07/35/04/343073504.db2.gz CXBXRVCKKDCFGH-UHFFFAOYSA-N -1 0 179.244 1.494 50 0 in-vitro ADAARM C[C@H]1CCC[C@@H](OCC(=O)[O-])C1 20506761 343073839 /nfs/dbraw/zinc/07/38/39/343073839.db2.gz IWUPRZKKCJLIEJ-JGVFFNPUSA-N -1 0 172.224 1.666 50 0 in-vitro ADAARM C[C@H]1CCC[C@H](OCC(=O)[O-])C1 20506763 343073899 /nfs/dbraw/zinc/07/38/99/343073899.db2.gz IWUPRZKKCJLIEJ-YUMQZZPRSA-N -1 0 172.224 1.666 50 0 in-vitro ADAARM CCc1noc(CCCC(=O)[O-])n1 20593846 343074295 /nfs/dbraw/zinc/07/42/95/343074295.db2.gz XJGAWYPJAQTIGM-UHFFFAOYSA-N -1 0 184.195 1.039 50 0 ADAARM C[C@H]1c2ccccc2O[C@H]1C(=O)[O-] 20596554 343074584 /nfs/dbraw/zinc/07/45/84/343074584.db2.gz BBZMHDNOSCPOHD-IMTBSYHQSA-N -1 0 178.187 1.636 50 0 in-vitro ADAARM C[C@H]1c2ccccc2O[C@@H]1C(=O)[O-] 20596552 343074687 /nfs/dbraw/zinc/07/46/87/343074687.db2.gz BBZMHDNOSCPOHD-RCOVLWMOSA-N -1 0 178.187 1.636 50 0 in-vitro ADAARM Cc1cc(C(=O)[O-])n2nc(C)cc2n1 20605520 343074774 /nfs/dbraw/zinc/07/47/74/343074774.db2.gz ZMKMCMDEDYQECW-UHFFFAOYSA-N -1 0 191.190 1.044 50 0 in-vitro ADAARM CC(C)Cn1cc(C(=O)[O-])ccc1=O 21507733 343075735 /nfs/dbraw/zinc/07/57/35/343075735.db2.gz FWUGXMCFFOOGRG-UHFFFAOYSA-N -1 0 195.218 1.203 50 0 ADAARM Cc1csc2[n-]c(=S)[nH]c(=O)c12 21950330 343075962 /nfs/dbraw/zinc/07/59/62/343075962.db2.gz PLLYBNGAWZCMMN-UHFFFAOYSA-N -1 0 198.272 1.956 50 0 in-vitro ADAARM CN(CC(=O)[O-])C(=O)C1CCCCC1 21963403 343076387 /nfs/dbraw/zinc/07/63/87/343076387.db2.gz SLZWLHCXGUWSJX-UHFFFAOYSA-N -1 0 199.250 1.110 50 0 ADAARM CCn1ncc2cc(C(=O)[O-])cnc21 21962401 343076414 /nfs/dbraw/zinc/07/64/14/343076414.db2.gz QDCGGUUHASJKIG-UHFFFAOYSA-N -1 0 191.190 1.149 50 0 ADAARM C[C@H](NC(=O)CC1CCCC1)C(=O)[O-] 21955527 343076634 /nfs/dbraw/zinc/07/66/34/343076634.db2.gz IMQKSNHIZCHGSN-ZETCQYMHSA-N -1 0 199.250 1.156 50 0 in-vitro ADAARM Cc1cnc(Cl)c([O-])c1 21981922 343076853 /nfs/dbraw/zinc/07/68/53/343076853.db2.gz XEDIIPSWUBXIAY-UHFFFAOYSA-N -1 0 143.573 1.749 50 0 in-vitro ADAARM C[C@H](O)c1cccc(C(=O)[O-])c1 21994823 343077367 /nfs/dbraw/zinc/07/73/67/343077367.db2.gz YKTWYBWPBDPIQI-LURJTMIESA-N -1 0 166.176 1.438 50 0 in-vitro ADAARM CCC(CC)[C@@H](NC(C)=O)C(=O)[O-] 22047327 343078170 /nfs/dbraw/zinc/07/81/70/343078170.db2.gz XJDXSXZKSZKROX-MRVPVSSYSA-N -1 0 187.239 1.012 50 0 in-vitro ADAARM C[C@H](C(=O)[O-])c1ccc(C=O)cc1 22059670 343078093 /nfs/dbraw/zinc/07/80/93/343078093.db2.gz IAXYHYOWEQQFMC-ZETCQYMHSA-N -1 0 178.187 1.687 50 0 in-vitro ADAARM CCc1nccn1CCCC(=O)[O-] 22115106 343078697 /nfs/dbraw/zinc/07/86/97/343078697.db2.gz LMEKLMBAGNPREP-UHFFFAOYSA-N -1 0 182.223 1.310 50 0 ADAARM Cc1nc(C(C)C)ncc1C(=O)[O-] 22124105 343079094 /nfs/dbraw/zinc/07/90/94/343079094.db2.gz GFVUJVMQWKNZDD-UHFFFAOYSA-N -1 0 180.207 1.607 50 0 in-vitro ADAARM Cc1[nH]c2c(c1C(=O)[O-])C(=O)CCC2 22127059 343079328 /nfs/dbraw/zinc/07/93/28/343079328.db2.gz YQLHXRVURXSSNP-UHFFFAOYSA-N -1 0 193.202 1.540 50 0 in-vitro ADAARM C[C@H](NC(=O)CC(C)(C)C)C(=O)[O-] 22222606 343081416 /nfs/dbraw/zinc/08/14/16/343081416.db2.gz VTWGNAOOGHTLEK-LURJTMIESA-N -1 0 187.239 1.012 50 0 ADAARM O=C([O-])[C@]1(C2CC2)C[C@H]1F 23835873 343084390 /nfs/dbraw/zinc/08/43/90/343084390.db2.gz XVGRFRLQZJSNOY-VDTYLAMSSA-N -1 0 144.145 1.209 50 0 ADAARM C[C@@]1(C(=O)[O-])COc2ccccc2O1 24576823 343086061 /nfs/dbraw/zinc/08/60/61/343086061.db2.gz PNXYEGILYPEDQA-JTQLQIEISA-N -1 0 194.186 1.301 50 0 in-vitro ADAARM Cc1cc(C)c(C(=O)[O-])c(C)n1 24717888 343086346 /nfs/dbraw/zinc/08/63/46/343086346.db2.gz YUGIEZXMHZFOFD-UHFFFAOYSA-N -1 0 165.192 1.705 50 0 ADAARM Cc1nc(Cl)c(Cl)c(=O)[n-]1 25492735 343086767 /nfs/dbraw/zinc/08/67/67/343086767.db2.gz KUQPBCZFPWRAHB-UHFFFAOYSA-N -1 0 179.006 1.797 50 0 in-vitro ADAARM Cc1nn(CC(C)C)c(C)c1C(=O)[O-] 26438664 343087862 /nfs/dbraw/zinc/08/78/62/343087862.db2.gz NZOFJZIXPKJYNK-UHFFFAOYSA-N -1 0 196.250 1.854 50 0 ADAARM Cc1cc(F)ccc1S(=O)(=O)[O-] 26444347 343088257 /nfs/dbraw/zinc/08/82/57/343088257.db2.gz OBNUQHGZFFCYCG-UHFFFAOYSA-N -1 0 190.195 1.381 50 0 ADAARM Cc1nc(CC(=O)[O-])sc1C 26461292 343088288 /nfs/dbraw/zinc/08/82/88/343088288.db2.gz ICWJRGTUGSJISX-UHFFFAOYSA-N -1 0 171.221 1.387 50 0 in-vitro ADAARM Cc1ccc(CC(=O)[O-])nc1 26461396 343088348 /nfs/dbraw/zinc/08/83/48/343088348.db2.gz TYHTUJMBDHMENY-UHFFFAOYSA-N -1 0 151.165 1.017 50 0 in-vitro ADAARM Cc1cnc(CC(=O)[O-])s1 26461227 343088458 /nfs/dbraw/zinc/08/84/58/343088458.db2.gz KHPGBZSLFAAPIX-UHFFFAOYSA-N -1 0 157.194 1.079 50 0 in-vitro ADAARM Cc1cccc(/C=C/C(=O)[O-])n1 26460063 343088475 /nfs/dbraw/zinc/08/84/75/343088475.db2.gz LCDFMVILQPHNQE-AATRIKPKSA-N -1 0 163.176 1.488 50 0 ADAARM Cc1ccncc1CC(=O)[O-] 26461377 343088504 /nfs/dbraw/zinc/08/85/04/343088504.db2.gz MGGCCKJYCIIUMN-UHFFFAOYSA-N -1 0 151.165 1.017 50 0 ADAARM Cc1cc(C(=O)[O-])[nH]c1C 26506996 343088666 /nfs/dbraw/zinc/08/86/66/343088666.db2.gz IIFXXJKOBINVPH-UHFFFAOYSA-N -1 0 139.154 1.330 50 0 ADAARM Cc1c(N)cc(C(=O)[O-])cc1Cl 26508346 343088697 /nfs/dbraw/zinc/08/86/97/343088697.db2.gz WAIOKGUYCTWISY-UHFFFAOYSA-N -1 0 185.610 1.929 50 0 ADAARM Cc1[nH]c(C(=O)[O-])c(C)c1C 26507006 343088728 /nfs/dbraw/zinc/08/87/28/343088728.db2.gz MSCHSIGGQKWJIB-UHFFFAOYSA-N -1 0 153.181 1.638 50 0 ADAARM Cc1[nH]nc(C(F)(F)F)c1C(=O)[O-] 26506808 343088745 /nfs/dbraw/zinc/08/87/45/343088745.db2.gz AHUBQVNLBWQHPZ-UHFFFAOYSA-N -1 0 194.112 1.435 50 0 in-vitro ADAARM Cc1ccc(C(=O)[O-])[nH]1 26506991 343088755 /nfs/dbraw/zinc/08/87/55/343088755.db2.gz UFYABCWJPZTWHA-UHFFFAOYSA-N -1 0 125.127 1.021 50 0 in-vitro ADAARM CCC(C)(C)OCC(=O)[O-] 26515409 343089111 /nfs/dbraw/zinc/08/91/11/343089111.db2.gz ULAAVKXNQXUALP-UHFFFAOYSA-N -1 0 146.186 1.276 50 0 in-vitro ADAARM CCC(=O)C(C)=C([O-])c1cnn(C)c1 26545770 343089830 /nfs/dbraw/zinc/08/98/30/343089830.db2.gz GTXSPANQKVWLQC-SSDOTTSWSA-N -1 0 194.234 1.218 50 0 ADAARM Cc1cc(C(=O)[O-])nn1C(C)C 26545645 343089847 /nfs/dbraw/zinc/08/98/47/343089847.db2.gz XHVNUVQADNZGTF-UHFFFAOYSA-N -1 0 168.196 1.471 50 0 in-vitro ADAARM Cc1n[nH]c(C)c1C[C@H](C)C(=O)[O-] 26547022 343089853 /nfs/dbraw/zinc/08/98/53/343089853.db2.gz ZJCNNCJYWFIMQY-YFKPBYRVSA-N -1 0 182.223 1.290 50 0 in-vitro ADAARM Cc1nn(C)c(C)c1[C@H](C)C(=O)[O-] 26546223 343089904 /nfs/dbraw/zinc/08/99/04/343089904.db2.gz UBOCNRCAXLMAIU-YFKPBYRVSA-N -1 0 182.223 1.225 50 0 in-vitro ADAARM Cc1c(C(=O)[O-])cnn1C(C)C 26545583 343089955 /nfs/dbraw/zinc/08/99/55/343089955.db2.gz IIUHZXGAQHOQSG-UHFFFAOYSA-N -1 0 168.196 1.471 50 0 in-vitro ADAARM Cc1nn(C)c(C)c1[C@@H](C)C(=O)[O-] 26546219 343089992 /nfs/dbraw/zinc/08/99/92/343089992.db2.gz UBOCNRCAXLMAIU-RXMQYKEDSA-N -1 0 182.223 1.225 50 0 in-vitro ADAARM CCC(=O)C(C)=C([O-])c1cnn(C)c1 26545774 343090021 /nfs/dbraw/zinc/09/00/21/343090021.db2.gz GTXSPANQKVWLQC-ZETCQYMHSA-N -1 0 194.234 1.218 50 0 ADAARM CCc1c(C(=O)[O-])cnn1CC 26545588 343090023 /nfs/dbraw/zinc/09/00/23/343090023.db2.gz LFUBLXXJJYZGNK-UHFFFAOYSA-N -1 0 168.196 1.164 50 0 ADAARM Cc1cc(C(=O)[O-])n(C(C)C)n1 26545592 343090042 /nfs/dbraw/zinc/09/00/42/343090042.db2.gz AUZHMOQAPWTGTB-UHFFFAOYSA-N -1 0 168.196 1.471 50 0 in-vitro ADAARM Cc1n[nH]c(C)c1C[C@@H](C)C(=O)[O-] 26547024 343090307 /nfs/dbraw/zinc/09/03/07/343090307.db2.gz ZJCNNCJYWFIMQY-RXMQYKEDSA-N -1 0 182.223 1.290 50 0 in-vitro ADAARM Cc1nn(C)c(C)c1C[C@H](C)C(=O)[O-] 26547036 343090386 /nfs/dbraw/zinc/09/03/86/343090386.db2.gz SYZXDAOTZRWAOH-LURJTMIESA-N -1 0 196.250 1.300 50 0 in-vitro ADAARM Cc1noc(C)c1C[C@@H](C)C(=O)[O-] 26547925 343090480 /nfs/dbraw/zinc/09/04/80/343090480.db2.gz PDYABMIUDRMKQX-RXMQYKEDSA-N -1 0 183.207 1.555 50 0 in-vitro ADAARM CCc1cccc(C(=O)[O-])n1 26898879 343090762 /nfs/dbraw/zinc/09/07/62/343090762.db2.gz PKCFVDRVMFLUJV-UHFFFAOYSA-N -1 0 151.165 1.342 50 0 in-vitro ADAARM Cc1cc(C(=O)[O-])c[nH]1 26897380 343090779 /nfs/dbraw/zinc/09/07/79/343090779.db2.gz COMZOQAWNKVQEZ-UHFFFAOYSA-N -1 0 125.127 1.021 50 0 in-vitro ADAARM CCc1cc(C(=O)[O-])ccn1 26898881 343090830 /nfs/dbraw/zinc/09/08/30/343090830.db2.gz YRCQSPCQYCXBJK-UHFFFAOYSA-N -1 0 151.165 1.342 50 0 in-vitro ADAARM Cc1c[nH]c(C(=O)[O-])c1C 26896067 343090888 /nfs/dbraw/zinc/09/08/88/343090888.db2.gz IEOJTKFLLYADNV-UHFFFAOYSA-N -1 0 139.154 1.330 50 0 in-vitro ADAARM Cc1ccc(COCC(=O)[O-])cc1 28110825 343091987 /nfs/dbraw/zinc/09/19/87/343091987.db2.gz ZIXVNZAHBFRXJO-UHFFFAOYSA-N -1 0 180.203 1.596 50 0 in-vitro ADAARM Cc1[nH]nc(C(=O)[O-])c1Cl 28224148 343091997 /nfs/dbraw/zinc/09/19/97/343091997.db2.gz FWSYEYQXPSSQMV-UHFFFAOYSA-N -1 0 160.560 1.070 50 0 ADAARM Cc1cc(=O)n(C2CCCCC2)[n-]1 28887147 343092396 /nfs/dbraw/zinc/09/23/96/343092396.db2.gz CLCIJTSYLYHCAX-UHFFFAOYSA-N -1 0 180.251 1.927 50 0 in-vitro ADAARM C[C@H](c1ccccc1)[C@H](O)C(=O)[O-] 31170144 343092818 /nfs/dbraw/zinc/09/28/18/343092818.db2.gz QLCVGHRWKIOGCM-APPZFPTMSA-N -1 0 180.203 1.236 50 0 in-vitro ADAARM Cc1cccc(/C=C\C(=O)[O-])n1 30834251 343092901 /nfs/dbraw/zinc/09/29/01/343092901.db2.gz LCDFMVILQPHNQE-WAYWQWQTSA-N -1 0 163.176 1.488 50 0 ADAARM CC(C)c1ccc(C(=O)[O-])c(=O)n1C 29865964 343093025 /nfs/dbraw/zinc/09/30/25/343093025.db2.gz JEXDNGUMCMJOBV-UHFFFAOYSA-N -1 0 195.218 1.207 50 0 in-vitro ADAARM CCc1nc(C)sc1C(=O)[O-] 29866033 343093090 /nfs/dbraw/zinc/09/30/90/343093090.db2.gz VANMGYYUWZXKPW-UHFFFAOYSA-N -1 0 171.221 1.712 50 0 in-vitro ADAARM Cc1ccc(/C=C\C(=O)[O-])o1 31494967 343093203 /nfs/dbraw/zinc/09/32/03/343093203.db2.gz CQCKLDAUFPKXPU-PLNGDYQASA-N -1 0 152.149 1.686 50 0 ADAARM Cc1cc(CC(=O)[O-])ccc1F 31893035 343094117 /nfs/dbraw/zinc/09/41/17/343094117.db2.gz VZDGZGNZGMJNPR-UHFFFAOYSA-N -1 0 168.167 1.761 50 0 in-vitro ADAARM CCCC(F)(F)C(=O)[O-] 31829499 343094191 /nfs/dbraw/zinc/09/41/91/343094191.db2.gz DIXONZOTEIIZKO-UHFFFAOYSA-N -1 0 138.113 1.506 50 0 ADAARM Cc1cn2cccc(C(=O)[O-])c2n1 31974014 343094877 /nfs/dbraw/zinc/09/48/77/343094877.db2.gz ADVZTFKLJNMYJE-UHFFFAOYSA-N -1 0 176.175 1.341 50 0 in-vitro ADAARM CCc1csc(C(=O)[O-])n1 32005795 343095405 /nfs/dbraw/zinc/09/54/05/343095405.db2.gz GHICAGCEAUSFFV-UHFFFAOYSA-N -1 0 157.194 1.404 50 0 ADAARM C[C@](O)(CC(=O)[O-])c1ccccc1 32007398 343096103 /nfs/dbraw/zinc/09/61/03/343096103.db2.gz ZCLPSJAOEAKMPO-JTQLQIEISA-N -1 0 180.203 1.369 50 0 in-vitro ADAARM CC1(C)CC[C@@H](C(=O)[O-])C1 32136751 343098252 /nfs/dbraw/zinc/09/82/52/343098252.db2.gz NZJLOXPRWMDELI-ZCFIWIBFSA-N -1 0 142.198 1.897 50 0 in-vitro ADAARM O=C([O-])CC(=O)OC1CCCCC1 32213791 343100932 /nfs/dbraw/zinc/10/09/32/343100932.db2.gz OMHQOKGHQPULBU-UHFFFAOYSA-N -1 0 186.207 1.337 50 0 ADAARM CCc1nc(C)c(Cl)c(=O)[n-]1 32210732 343101020 /nfs/dbraw/zinc/10/10/20/343101020.db2.gz MCLLGBAFMGWCML-UHFFFAOYSA-N -1 0 172.615 1.294 50 0 ADAARM Cc1cc(C)n([C@@H](C)[C@H](C)C(=O)[O-])n1 32498264 343102174 /nfs/dbraw/zinc/10/21/74/343102174.db2.gz PUWWRVCWHZQCNL-IUCAKERBSA-N -1 0 196.250 1.782 50 0 ADAARM Cc1cc(C)n([C@H](C)[C@H](C)C(=O)[O-])n1 32498262 343102366 /nfs/dbraw/zinc/10/23/66/343102366.db2.gz PUWWRVCWHZQCNL-DTWKUNHWSA-N -1 0 196.250 1.782 50 0 ADAARM Cc1cc(C)n([C@H](C)[C@@H](C)C(=O)[O-])n1 32498263 343102391 /nfs/dbraw/zinc/10/23/91/343102391.db2.gz PUWWRVCWHZQCNL-RKDXNWHRSA-N -1 0 196.250 1.782 50 0 ADAARM Cc1cc(C)n([C@@H](C)[C@@H](C)C(=O)[O-])n1 32498265 343102416 /nfs/dbraw/zinc/10/24/16/343102416.db2.gz PUWWRVCWHZQCNL-BDAKNGLRSA-N -1 0 196.250 1.782 50 0 ADAARM Cc1nc2cc(C(=O)[O-])[nH]c2s1 32625252 343102547 /nfs/dbraw/zinc/10/25/47/343102547.db2.gz YZIHYCUXUAYKKQ-UHFFFAOYSA-N -1 0 182.204 1.631 50 0 ADAARM Cc1c(C(=O)[O-])cnn1C(C)(C)C 32628077 343102623 /nfs/dbraw/zinc/10/26/23/343102623.db2.gz OTFVOPYELVXHGT-UHFFFAOYSA-N -1 0 182.223 1.645 50 0 in-vitro ADAARM C[C@H](SC(F)(F)F)C(=O)[O-] 32627244 343102788 /nfs/dbraw/zinc/10/27/88/343102788.db2.gz ZGFPYJPXOSZWPH-REOHCLBHSA-N -1 0 174.143 1.713 50 0 in-vitro ADAARM CCc1c(C(=O)[O-])cnn1C(C)(C)C 32625214 343102721 /nfs/dbraw/zinc/10/27/21/343102721.db2.gz NVUFDOWITAILGS-UHFFFAOYSA-N -1 0 196.250 1.899 50 0 in-vitro ADAARM Cc1[nH]nc2cc(C(=O)[O-])ccc12 32915165 343103749 /nfs/dbraw/zinc/10/37/49/343103749.db2.gz HJVKVWJWZDGWCG-UHFFFAOYSA-N -1 0 176.175 1.570 50 0 in-vitro ADAARM CC(C)Oc1cncc(C(=O)[O-])c1 32919186 343103818 /nfs/dbraw/zinc/10/38/18/343103818.db2.gz MAYWTKAKICFRKL-UHFFFAOYSA-N -1 0 181.191 1.567 50 0 in-vitro ADAARM CC(C)c1ncncc1C(=O)[O-] 32937841 343103900 /nfs/dbraw/zinc/10/39/00/343103900.db2.gz LKOMIQVTMTVECF-UHFFFAOYSA-N -1 0 166.180 1.298 50 0 in-vitro ADAARM CCc1nccn1[C@@H](C)CC(=O)[O-] 32917827 343103969 /nfs/dbraw/zinc/10/39/69/343103969.db2.gz AQIAIZXWTVWAMO-ZETCQYMHSA-N -1 0 182.223 1.481 50 0 ADAARM Cc1cccc2[nH]c(C(=O)[O-])nc12 33358833 343104222 /nfs/dbraw/zinc/10/42/22/343104222.db2.gz OBQMQANOQQJNFK-UHFFFAOYSA-N -1 0 176.175 1.570 50 0 in-vitro ADAARM Cc1nc2c(C(=O)[O-])cccc2o1 33420267 343104625 /nfs/dbraw/zinc/10/46/25/343104625.db2.gz MFROEIZTMRFRFV-UHFFFAOYSA-N -1 0 177.159 1.834 50 0 in-vitro ADAARM Cc1ccc(C)c([S@](=O)[O-])c1 33408705 343104656 /nfs/dbraw/zinc/10/46/56/343104656.db2.gz BRGJSFYUDBMQEM-UHFFFAOYSA-N -1 0 170.233 1.884 50 0 ADAARM Cc1c(C(=O)[O-])sc2nccn12 33419105 343104786 /nfs/dbraw/zinc/10/47/86/343104786.db2.gz AQIPOVXEAHMJOU-UHFFFAOYSA-N -1 0 182.204 1.402 50 0 in-vitro ADAARM CN(C)c1cccc(CC(=O)[O-])c1 33487039 343105058 /nfs/dbraw/zinc/10/50/58/343105058.db2.gz LFDGDXLDISHYQP-UHFFFAOYSA-N -1 0 179.219 1.380 50 0 in-vitro ADAARM CC(C)c1nc(C(=O)[O-])c[nH]1 33504470 343105095 /nfs/dbraw/zinc/10/50/95/343105095.db2.gz NSDNJRNFDRCNFL-UHFFFAOYSA-N -1 0 154.169 1.231 50 0 in-vitro ADAARM CN(C)c1ccc(/C=C/C(=O)[O-])o1 33509276 343105520 /nfs/dbraw/zinc/10/55/20/343105520.db2.gz QDJNAPWHIJSVIA-GQCTYLIASA-N -1 0 181.191 1.443 50 0 ADAARM Cc1cc(=S)c(N)n[n-]1 33753750 343106210 /nfs/dbraw/zinc/10/62/10/343106210.db2.gz JTHLLGLZDYRCRX-UHFFFAOYSA-N -1 0 141.199 1.030 50 0 ADAARM CCCC(=O)[C@H](CC)C(=O)[O-] 34085481 343110102 /nfs/dbraw/zinc/11/01/02/343110102.db2.gz DKHKWOWKZHBBGV-LURJTMIESA-N -1 0 158.197 1.466 50 0 ADAARM CCCC(=O)[C@@H](CC)C(=O)[O-] 34085479 343110220 /nfs/dbraw/zinc/11/02/20/343110220.db2.gz DKHKWOWKZHBBGV-ZCFIWIBFSA-N -1 0 158.197 1.466 50 0 ADAARM Cc1ccc([S@](=O)[O-])c(C)c1 34099464 343110310 /nfs/dbraw/zinc/11/03/10/343110310.db2.gz LBLOIMPVVGIWCB-UHFFFAOYSA-N -1 0 170.233 1.884 50 0 ADAARM Cc1nc(C)c(C(=O)[O-])nc1C 34115470 343110976 /nfs/dbraw/zinc/11/09/76/343110976.db2.gz WVHVVMMOAVPNKV-UHFFFAOYSA-N -1 0 166.180 1.100 50 0 biogenic,in-vitro ADAARM CCCC(O)(CCC)CC(=O)[O-] 34123007 343111384 /nfs/dbraw/zinc/11/13/84/343111384.db2.gz HEOUUPQKAMHMIW-UHFFFAOYSA-N -1 0 174.240 1.792 50 0 in-vitro ADAARM Cc1nc(Cl)c(F)c(=O)[n-]1 34136011 343111681 /nfs/dbraw/zinc/11/16/81/343111681.db2.gz QFCQSVPKPHYVRD-UHFFFAOYSA-N -1 0 162.551 1.283 50 0 ADAARM C[C@H](OC1CCCCC1)C(=O)[O-] 34160058 343111915 /nfs/dbraw/zinc/11/19/15/343111915.db2.gz XXSOJJJQCLCSPI-ZETCQYMHSA-N -1 0 172.224 1.809 50 0 in-vitro ADAARM Cc1cc(O)ccc1CC(=O)[O-] 34200481 343113328 /nfs/dbraw/zinc/11/33/28/343113328.db2.gz BSVPTEVWQDKITI-UHFFFAOYSA-N -1 0 166.176 1.328 50 0 ADAARM Cc1[nH]c(=O)c(C(=O)[O-])cc1Cl 34225584 343114005 /nfs/dbraw/zinc/11/40/05/343114005.db2.gz HHWSFTFWHAQORS-UHFFFAOYSA-N -1 0 187.582 1.447 50 0 in-vitro ADAARM CC/C(C)=C/CC(=O)[O-] 34246095 343114474 /nfs/dbraw/zinc/11/44/74/343114474.db2.gz VKWJULLMBKNPEC-GQCTYLIASA-N -1 0 128.171 1.817 50 0 in-vitro ADAARM C[C@H](C(=O)[O-])c1ccncc1 34550856 343121883 /nfs/dbraw/zinc/12/18/83/343121883.db2.gz OOXKSUTUUWFMBF-LURJTMIESA-N -1 0 151.165 1.270 50 0 in-vitro ADAARM CC[C@H]1CCC[C@@H]1C(=O)[O-] 34286094 343115739 /nfs/dbraw/zinc/11/57/39/343115739.db2.gz GOKBOUQBQXABPQ-BQBZGAKWSA-N -1 0 142.198 1.897 50 0 ADAARM CC[C@H]1CCC[C@H]1C(=O)[O-] 34286096 343115742 /nfs/dbraw/zinc/11/57/42/343115742.db2.gz GOKBOUQBQXABPQ-NKWVEPMBSA-N -1 0 142.198 1.897 50 0 ADAARM Cc1ncccc1/C=C/C(=O)[O-] 34300088 343115979 /nfs/dbraw/zinc/11/59/79/343115979.db2.gz VFALXECYZPKXAM-SNAWJCMRSA-N -1 0 163.176 1.488 50 0 ADAARM Cc1ccc(CCC(=O)[O-])cn1 34300099 343116108 /nfs/dbraw/zinc/11/61/08/343116108.db2.gz KLZCMDLXAQTIRX-UHFFFAOYSA-N -1 0 165.192 1.407 50 0 in-vitro ADAARM Cc1ncc(C(=O)[O-])c(C(C)C)n1 34333224 343116636 /nfs/dbraw/zinc/11/66/36/343116636.db2.gz RZGODGDGIONWIW-UHFFFAOYSA-N -1 0 180.207 1.607 50 0 ADAARM C[C@@]1(C(=O)[O-])C[C@@]1(F)Cl 34348298 343116887 /nfs/dbraw/zinc/11/68/87/343116887.db2.gz SNBFEECZTLYGBU-WHFBIAKZSA-N -1 0 152.552 1.386 50 0 in-vitro ADAARM C[C@]1(C(=O)[O-])C[C@@]1(F)Cl 34348297 343117050 /nfs/dbraw/zinc/11/70/50/343117050.db2.gz SNBFEECZTLYGBU-UHNVWZDZSA-N -1 0 152.552 1.386 50 0 in-vitro ADAARM CCn1nc(C(=O)[O-])c2ccccc21 34364568 343117552 /nfs/dbraw/zinc/11/75/52/343117552.db2.gz SLNCETLOKNMOBN-UHFFFAOYSA-N -1 0 190.202 1.754 50 0 ADAARM CC(C)Cc1c[nH]c(C(=O)[O-])c1 34412413 343118583 /nfs/dbraw/zinc/11/85/83/343118583.db2.gz MXRNPVMRVMPJGU-UHFFFAOYSA-N -1 0 167.208 1.911 50 0 ADAARM CC(C)c1nc(C(=O)[O-])co1 34412921 343118667 /nfs/dbraw/zinc/11/86/67/343118667.db2.gz RNFLNLHKYIYMNK-UHFFFAOYSA-N -1 0 155.153 1.496 50 0 in-vitro ADAARM CCc1cnc(C)c(C(=O)[O-])c1 34462433 343119768 /nfs/dbraw/zinc/11/97/68/343119768.db2.gz CZBCQYYGNHJFTH-UHFFFAOYSA-N -1 0 165.192 1.651 50 0 in-vitro ADAARM C[C@H](Cc1ccc(O)cc1)C(=O)[O-] 34475481 343119791 /nfs/dbraw/zinc/11/97/91/343119791.db2.gz KUKBMDYLALFYFP-SSDOTTSWSA-N -1 0 180.203 1.655 50 0 ADAARM Cc1ccc([C@H]2O[C@H]2C(=O)[O-])cc1 34499759 343120357 /nfs/dbraw/zinc/12/03/57/343120357.db2.gz KYFKCKUXXZSOTF-RKDXNWHRSA-N -1 0 178.187 1.520 50 0 endogenous,in-man ADAARM Cc1ccc([C@H]2O[C@@H]2C(=O)[O-])cc1 34499765 343120410 /nfs/dbraw/zinc/12/04/10/343120410.db2.gz KYFKCKUXXZSOTF-BDAKNGLRSA-N -1 0 178.187 1.520 50 0 endogenous,in-man ADAARM Cc1ccc([C@@H]2O[C@@H]2C(=O)[O-])cc1 34499768 343120505 /nfs/dbraw/zinc/12/05/05/343120505.db2.gz KYFKCKUXXZSOTF-IUCAKERBSA-N -1 0 178.187 1.520 50 0 endogenous,in-man ADAARM Cc1ccc([C@@H]2O[C@H]2C(=O)[O-])cc1 34499762 343120510 /nfs/dbraw/zinc/12/05/10/343120510.db2.gz KYFKCKUXXZSOTF-DTWKUNHWSA-N -1 0 178.187 1.520 50 0 endogenous,in-man ADAARM CC1(C(=O)[O-])Cc2ccccc2C1 34537235 343121208 /nfs/dbraw/zinc/12/12/08/343121208.db2.gz VWCCBMWZNOWFDT-UHFFFAOYSA-N -1 0 176.215 1.876 50 0 in-vitro ADAARM Cc1cnc(C(=O)[O-])c(C)c1 34552834 343121878 /nfs/dbraw/zinc/12/18/78/343121878.db2.gz CRQQOEOERUUJFO-UHFFFAOYSA-N -1 0 151.165 1.397 50 0 ADAARM CC1(CC(=O)[O-])CC1 34592673 343122841 /nfs/dbraw/zinc/12/28/41/343122841.db2.gz AOPATQAZIRXNOX-UHFFFAOYSA-N -1 0 114.144 1.261 50 0 in-vitro ADAARM Cc1ccc(N)c(C)c1C(=O)[O-] 34612901 343123530 /nfs/dbraw/zinc/12/35/30/343123530.db2.gz AQZUFQJRBICMRZ-UHFFFAOYSA-N -1 0 165.192 1.584 50 0 ADAARM O=C([O-])/C=C/c1cncc(Cl)c1 34611021 343123545 /nfs/dbraw/zinc/12/35/45/343123545.db2.gz ISCOQSRIEWMNOT-OWOJBTEDSA-N -1 0 183.594 1.833 50 0 ADAARM O=S(=O)([O-])C1CCCCCC1 34722802 343124529 /nfs/dbraw/zinc/12/45/29/343124529.db2.gz FIUANIHAOGKZPK-UHFFFAOYSA-N -1 0 178.253 1.597 50 0 ADAARM CCc1c(C)nn(CC(=O)[O-])c1C 34925286 343125403 /nfs/dbraw/zinc/12/54/03/343125403.db2.gz IKHKKHQEJQBWPK-UHFFFAOYSA-N -1 0 182.223 1.147 50 0 in-vitro ADAARM C[C@H](C(=O)[O-])C(F)(F)F 34827441 343125591 /nfs/dbraw/zinc/12/55/91/343125591.db2.gz DQOGDQIDOONUSK-UWTATZPHSA-N -1 0 142.076 1.269 50 0 in-vitro ADAARM CCc1c(C)nn(CCC(=O)[O-])c1C 34925289 343125611 /nfs/dbraw/zinc/12/56/11/343125611.db2.gz OWRQOTQSSHRKNO-UHFFFAOYSA-N -1 0 196.250 1.537 50 0 ADAARM CCc1onc(C(=O)[O-])c1C 34925002 343125681 /nfs/dbraw/zinc/12/56/81/343125681.db2.gz NLPZJLKNFKANHZ-UHFFFAOYSA-N -1 0 155.153 1.244 50 0 ADAARM C[C@H](C(=O)[O-])c1cn2ccsc2n1 34929201 343125914 /nfs/dbraw/zinc/12/59/14/343125914.db2.gz IYSLDKRLUATOEC-YFKPBYRVSA-N -1 0 196.231 1.584 50 0 ADAARM Cc1nc(C2CC2)ncc1C(=O)[O-] 34929070 343126010 /nfs/dbraw/zinc/12/60/10/343126010.db2.gz BSLXWOKIRNVYGN-UHFFFAOYSA-N -1 0 178.191 1.361 50 0 in-vitro ADAARM CC1(C)CCC[C@@H]1C(=O)[O-] 36294408 343143547 /nfs/dbraw/zinc/14/35/47/343143547.db2.gz MQZBBUDJCMHPIP-ZCFIWIBFSA-N -1 0 142.198 1.897 50 0 in-vitro ADAARM C[C@H](OC1CCCC1)C(=O)[O-] 35222166 343130482 /nfs/dbraw/zinc/13/04/82/343130482.db2.gz AFGBXZOYRLZLGP-LURJTMIESA-N -1 0 158.197 1.419 50 0 in-vitro ADAARM Cc1cc([S-])ccc1N 35278656 343131263 /nfs/dbraw/zinc/13/12/63/343131263.db2.gz CRRYCJCMAGAZIH-UHFFFAOYSA-N -1 0 139.223 1.866 50 0 ADAARM CCCC[S@@](=O)CCC(=O)[O-] 35327360 343132210 /nfs/dbraw/zinc/13/22/10/343132210.db2.gz CMSHXDFXQHWCDQ-NSHDSACASA-N -1 0 178.253 1.010 50 0 ADAARM CCCC[S@](=O)CCC(=O)[O-] 35327365 343132283 /nfs/dbraw/zinc/13/22/83/343132283.db2.gz CMSHXDFXQHWCDQ-LLVKDONJSA-N -1 0 178.253 1.010 50 0 ADAARM CN(C)C(=O)c1ccc(C(=O)[O-])cc1 35347715 343132309 /nfs/dbraw/zinc/13/23/09/343132309.db2.gz LHIJETBHEKJGOK-UHFFFAOYSA-N -1 0 193.202 1.087 50 0 in-vitro ADAARM CC(C)[C@@H](NCC(F)(F)F)C(=O)[O-] 35391146 343132327 /nfs/dbraw/zinc/13/23/27/343132327.db2.gz YBRYPNRAJJRLFW-RXMQYKEDSA-N -1 0 199.172 1.248 50 0 biogenic ADAARM CC(C)[C@H](NCC(F)(F)F)C(=O)[O-] 35391145 343132359 /nfs/dbraw/zinc/13/23/59/343132359.db2.gz YBRYPNRAJJRLFW-YFKPBYRVSA-N -1 0 199.172 1.248 50 0 biogenic ADAARM Cc1csc(N[C@@H](C)C(=O)[O-])n1 35407308 343132511 /nfs/dbraw/zinc/13/25/11/343132511.db2.gz KBSQOUBWSOTEEC-YFKPBYRVSA-N -1 0 186.236 1.337 50 0 ADAARM CC(C)n1cccc1C(=O)[O-] 35431506 343132535 /nfs/dbraw/zinc/13/25/35/343132535.db2.gz UBNKBSYOGPUMHA-UHFFFAOYSA-N -1 0 153.181 1.767 50 0 in-vitro ADAARM Cc1csc(N[C@H](C)C(=O)[O-])n1 35407311 343132921 /nfs/dbraw/zinc/13/29/21/343132921.db2.gz KBSQOUBWSOTEEC-RXMQYKEDSA-N -1 0 186.236 1.337 50 0 ADAARM CCc1c(OC)cccc1C(=O)[O-] 35570085 343132976 /nfs/dbraw/zinc/13/29/76/343132976.db2.gz RXCOEMMGBRUEEG-UHFFFAOYSA-N -1 0 180.203 1.956 50 0 in-vitro ADAARM Cc1cccc(CC(=O)[O-])n1 35569938 343133267 /nfs/dbraw/zinc/13/32/67/343133267.db2.gz UDZGMJHDNLXBQP-UHFFFAOYSA-N -1 0 151.165 1.017 50 0 in-vitro ADAARM Cc1cc(F)c(F)c(C(=O)[O-])c1 35569520 343133285 /nfs/dbraw/zinc/13/32/85/343133285.db2.gz PJDCKKOTZDVVOV-UHFFFAOYSA-N -1 0 172.130 1.971 50 0 in-vitro ADAARM Cc1cccnc1CC(=O)[O-] 35569934 343133369 /nfs/dbraw/zinc/13/33/69/343133369.db2.gz ISNRBXCLHQZOMF-UHFFFAOYSA-N -1 0 151.165 1.017 50 0 ADAARM C[C@H](COc1ccccc1)C(=O)[O-] 35732309 343137396 /nfs/dbraw/zinc/13/73/96/343137396.db2.gz LFHCHPXROVDFHT-MRVPVSSYSA-N -1 0 180.203 1.786 50 0 in-vitro ADAARM CC(C)c1nccn1C[C@@H](C)C(=O)[O-] 35756905 343138409 /nfs/dbraw/zinc/13/84/09/343138409.db2.gz CMSXRUUCDQIERW-MRVPVSSYSA-N -1 0 196.250 1.727 50 0 ADAARM CC(C)c1nccn1C[C@H](C)C(=O)[O-] 35756906 343138513 /nfs/dbraw/zinc/13/85/13/343138513.db2.gz CMSXRUUCDQIERW-QMMMGPOBSA-N -1 0 196.250 1.727 50 0 ADAARM C[C@H](C(=O)[O-])c1ccc2c(c1)OCO2 35962434 343140092 /nfs/dbraw/zinc/14/00/92/343140092.db2.gz VUNWUTPFVAAMOC-LURJTMIESA-N -1 0 194.186 1.603 50 0 in-vitro ADAARM Cc1nc(NC2CC2)sc1C(=O)[O-] 36047687 343140479 /nfs/dbraw/zinc/14/04/79/343140479.db2.gz MSFNCZKXXFXTHP-UHFFFAOYSA-N -1 0 198.247 1.724 50 0 in-vitro ADAARM Cc1ccc2nc(C(=O)[O-])ncc2c1 36075755 343140491 /nfs/dbraw/zinc/14/04/91/343140491.db2.gz QJQHMUXJBSTPHK-UHFFFAOYSA-N -1 0 188.186 1.636 50 0 in-vitro ADAARM CCc1nc(CC(=O)[O-])cs1 36220928 343141677 /nfs/dbraw/zinc/14/16/77/343141677.db2.gz NZGFODMETHYSJI-UHFFFAOYSA-N -1 0 171.221 1.333 50 0 in-vitro ADAARM Cc1ccc([S-])c(N)c1 36378430 343144418 /nfs/dbraw/zinc/14/44/18/343144418.db2.gz QCLMTLDABHUUBC-UHFFFAOYSA-N -1 0 139.223 1.866 50 0 in-vitro ADAARM Cc1cccn2c(C(=O)[O-])cnc12 36383380 343144760 /nfs/dbraw/zinc/14/47/60/343144760.db2.gz ZPEXGVUYMVTGOK-UHFFFAOYSA-N -1 0 176.175 1.341 50 0 ADAARM CC(C)=C1[C@H]2[C@@H](C(=O)[O-])[C@H]2[C@H]2C[C@@H]12 36383551 343144797 /nfs/dbraw/zinc/14/47/97/343144797.db2.gz IDPHIODYRLZABH-OQYXUJGNSA-N -1 0 178.231 1.919 50 0 ADAARM C[C@](F)(Br)C(=O)[O-] 36455918 343145924 /nfs/dbraw/zinc/14/59/24/343145924.db2.gz ZTEGOWVITUUIFA-GSVOUGTGSA-N -1 0 170.965 1.152 50 0 in-vitro ADAARM Cc1ccc([S@@](=O)[O-])cc1F 36533500 343146907 /nfs/dbraw/zinc/14/69/07/343146907.db2.gz ONYFNGIUQQMXRM-UHFFFAOYSA-N -1 0 174.196 1.715 50 0 ADAARM O=C([O-])C(F)(F)OCC(F)(F)F 36878355 343152609 /nfs/dbraw/zinc/15/26/09/343152609.db2.gz CAARWBUMOXMZKY-UHFFFAOYSA-N -1 0 194.055 1.243 50 0 ADAARM CC[C@@H]1CC[C@@](O)(C(=O)[O-])C1 36896203 343153146 /nfs/dbraw/zinc/15/31/46/343153146.db2.gz NPUFEUGQBSXNBR-SVRRBLITSA-N -1 0 158.197 1.012 50 0 in-vitro ADAARM CC[C@@H]1CC[C@](O)(C(=O)[O-])C1 36896201 343153482 /nfs/dbraw/zinc/15/34/82/343153482.db2.gz NPUFEUGQBSXNBR-HTRCEHHLSA-N -1 0 158.197 1.012 50 0 in-vitro ADAARM CC[C@H]1CC[C@](O)(C(=O)[O-])C1 36896202 343153503 /nfs/dbraw/zinc/15/35/03/343153503.db2.gz NPUFEUGQBSXNBR-POYBYMJQSA-N -1 0 158.197 1.012 50 0 in-vitro ADAARM CCc1c(C(=O)[O-])cnn1CC(C)C 36905558 343153928 /nfs/dbraw/zinc/15/39/28/343153928.db2.gz ZAZRFBIVUYZLCB-UHFFFAOYSA-N -1 0 196.250 1.800 50 0 ADAARM Cc1[nH]nc(C(C)C)c1C(=O)[O-] 36903558 343153937 /nfs/dbraw/zinc/15/39/37/343153937.db2.gz HXAJNSBKLLEPLK-UHFFFAOYSA-N -1 0 168.196 1.540 50 0 ADAARM C[C@H](CC(=O)[O-])n1cccc1 36981641 343156644 /nfs/dbraw/zinc/15/66/44/343156644.db2.gz XNVBCXDROBEFKR-SSDOTTSWSA-N -1 0 153.181 1.524 50 0 in-vitro ADAARM Cc1cc(N)ccc1[S-] 37181214 343162468 /nfs/dbraw/zinc/16/24/68/343162468.db2.gz RESJHCCPSZNMBZ-UHFFFAOYSA-N -1 0 139.223 1.866 50 0 ADAARM CC[C@H](OC1CCCC1)C(=O)[O-] 37373694 343166542 /nfs/dbraw/zinc/16/65/42/343166542.db2.gz LGKCVIZESXEACQ-QMMMGPOBSA-N -1 0 172.224 1.809 50 0 in-vitro ADAARM CN(CC(=O)[O-])c1ccc(Cl)cc1 37474533 343170383 /nfs/dbraw/zinc/17/03/83/343170383.db2.gz NMGRUQGFLZQQKA-UHFFFAOYSA-N -1 0 199.637 1.861 50 0 ADAARM Cc1cc(C(=O)[O-])cc(F)c1F 37594107 343172367 /nfs/dbraw/zinc/17/23/67/343172367.db2.gz RNAYJQUWVKDTJZ-UHFFFAOYSA-N -1 0 172.130 1.971 50 0 ADAARM CN(C)c1ccc(N)c(C(=O)[O-])c1 37930678 343181922 /nfs/dbraw/zinc/18/19/22/343181922.db2.gz RLGUSSRKLREISB-UHFFFAOYSA-N -1 0 180.207 1.033 50 0 in-vitro ADAARM CC(C)Oc1ccc(N)c(C(=O)[O-])c1 37933520 343181927 /nfs/dbraw/zinc/18/19/27/343181927.db2.gz LKWPCZDBLQUFJQ-UHFFFAOYSA-N -1 0 195.218 1.754 50 0 ADAARM Cc1ccccc1-c1nc(=O)o[n-]1 37926750 343182240 /nfs/dbraw/zinc/18/22/40/343182240.db2.gz WOYMSODURNSSRP-UHFFFAOYSA-N -1 0 176.175 1.751 50 0 in-vitro ADAARM CC[C@H](SC)C(=O)[O-] 38063413 343184021 /nfs/dbraw/zinc/18/40/21/343184021.db2.gz IKMGEAMKZUENRW-BYPYZUCNSA-N -1 0 134.200 1.213 50 0 in-vitro ADAARM Cc1cc(C(=O)[O-])c(N)cc1Cl 38234668 343186000 /nfs/dbraw/zinc/18/60/00/343186000.db2.gz FDCMZVNLUFYRAI-UHFFFAOYSA-N -1 0 185.610 1.929 50 0 in-vitro ADAARM CC1(C)OC[C@@H](CCC(=O)[O-])O1 38324962 343187010 /nfs/dbraw/zinc/18/70/10/343187010.db2.gz VOIMKESBBFHOSH-ZCFIWIBFSA-N -1 0 174.196 1.003 50 0 ADAARM C[C@H]1CC[C@H](C(=O)[O-])C1 39117913 343201817 /nfs/dbraw/zinc/20/18/17/343201817.db2.gz LHJUMZACQNBHRC-WDSKDSINSA-N -1 0 128.171 1.507 50 0 in-vitro ADAARM CCc1ccoc1C(=O)[O-] 38350083 343187869 /nfs/dbraw/zinc/18/78/69/343187869.db2.gz QFTPOFZMJXKRRR-UHFFFAOYSA-N -1 0 140.138 1.540 50 0 in-vitro ADAARM CC[C@@]1(C(=O)[O-])Cc2ccccc2O1 38392169 343188195 /nfs/dbraw/zinc/18/81/95/343188195.db2.gz FZFKARLLSPQFIX-NSHDSACASA-N -1 0 192.214 1.855 50 0 ADAARM Cc1ccc2c(C(=O)[O-])onc2c1 38478329 343188636 /nfs/dbraw/zinc/18/86/36/343188636.db2.gz GUZYODRFXJUUNA-UHFFFAOYSA-N -1 0 177.159 1.834 50 0 ADAARM Cc1cnc(Cl)c(C(=O)[O-])c1 38531939 343188880 /nfs/dbraw/zinc/18/88/80/343188880.db2.gz HGTOSTXLRLIKCJ-UHFFFAOYSA-N -1 0 171.583 1.742 50 0 in-vitro ADAARM CC(C)c1coc(C(=O)[O-])n1 38530120 343189015 /nfs/dbraw/zinc/18/90/15/343189015.db2.gz UWOQHVIFRKIBLK-UHFFFAOYSA-N -1 0 155.153 1.496 50 0 in-vitro ADAARM CC(C)n1cccc(C(=O)[O-])c1=O 38540186 343189215 /nfs/dbraw/zinc/18/92/15/343189215.db2.gz WMHUUEGGTAJRCB-UHFFFAOYSA-N -1 0 181.191 1.127 50 0 ADAARM Cc1ncc(C(=O)[O-])c(C2CC2)n1 38579947 343189227 /nfs/dbraw/zinc/18/92/27/343189227.db2.gz AANXPDRKUMCFKJ-UHFFFAOYSA-N -1 0 178.191 1.361 50 0 in-vitro ADAARM Cc1cccc(C)c1CC(=O)[O-] 38548953 343189268 /nfs/dbraw/zinc/18/92/68/343189268.db2.gz MMEXIIGRXCODNK-UHFFFAOYSA-N -1 0 164.204 1.931 50 0 in-vitro ADAARM Cc1[nH]nc(C2CC2)c1C(=O)[O-] 38580628 343189313 /nfs/dbraw/zinc/18/93/13/343189313.db2.gz QQFIMTQDCFPQEE-UHFFFAOYSA-N -1 0 166.180 1.294 50 0 ADAARM Cc1cc(Cl)cnc1C(=O)[O-] 38540692 343189375 /nfs/dbraw/zinc/18/93/75/343189375.db2.gz QQNDJNHLMAFNJI-UHFFFAOYSA-N -1 0 171.583 1.742 50 0 in-vitro ADAARM CC(C)Cn1cccc(C(=O)[O-])c1=O 38540202 343189417 /nfs/dbraw/zinc/18/94/17/343189417.db2.gz YUOLVABBLIARGH-UHFFFAOYSA-N -1 0 195.218 1.203 50 0 ADAARM Cc1n[n-]sc1=S 38853923 343191048 /nfs/dbraw/zinc/19/10/48/343191048.db2.gz KEEHYDBOBBDROF-UHFFFAOYSA-N -1 0 132.213 1.135 50 0 ADAARM CCCC[C@H](CC(C)=O)C(=O)[O-] 38890130 343191954 /nfs/dbraw/zinc/19/19/54/343191954.db2.gz UAXYZEFHBYNQTB-MRVPVSSYSA-N -1 0 172.224 1.857 50 0 ADAARM Cc1nc(Cl)ncc1C(=O)[O-] 38949623 343192380 /nfs/dbraw/zinc/19/23/80/343192380.db2.gz DSEHPQBQVDLHSK-UHFFFAOYSA-N -1 0 172.571 1.137 50 0 in-vitro ADAARM CCCC[C@@](C)(O)C(=O)[O-] 38948809 343192382 /nfs/dbraw/zinc/19/23/82/343192382.db2.gz HNQAXDPWMQIKEE-SSDOTTSWSA-N -1 0 146.186 1.012 50 0 ADAARM COc1ccc2cc(=O)[nH]c([O-])c2c1 38959894 343192605 /nfs/dbraw/zinc/19/26/05/343192605.db2.gz SQYFLUNVORIAHS-UHFFFAOYSA-N -1 0 191.186 1.242 50 0 ADAARM Cc1nc(Cl)ccc1O 39050788 343193668 /nfs/dbraw/zinc/19/36/68/343193668.db2.gz WMUKVIWQEQZDPP-UHFFFAOYSA-N -1 0 143.573 1.749 50 0 in-vitro ADAARM Cc1cc(=O)[n-]c(Cl)n1 39053049 343194323 /nfs/dbraw/zinc/19/43/23/343194323.db2.gz QNTWCOWNUXBTBR-UHFFFAOYSA-N -1 0 144.561 1.144 50 0 ADAARM CC(C)n1cncc1C(=O)[O-] 39057750 343194767 /nfs/dbraw/zinc/19/47/67/343194767.db2.gz YNVHXICSOWGFDO-UHFFFAOYSA-N -1 0 154.169 1.162 50 0 ADAARM Cc1ccc(C)c(C(=O)[O-])n1 39057555 343194804 /nfs/dbraw/zinc/19/48/04/343194804.db2.gz DGPLAIQJEYPASJ-UHFFFAOYSA-N -1 0 151.165 1.397 50 0 in-vitro ADAARM CCc1nc(C(=O)[O-])c(C)o1 39066516 343195871 /nfs/dbraw/zinc/19/58/71/343195871.db2.gz JLDIHJOTWRRRRZ-UHFFFAOYSA-N -1 0 155.153 1.244 50 0 in-vitro ADAARM Cc1cc(C(=O)[O-])cnc1C 39066092 343195882 /nfs/dbraw/zinc/19/58/82/343195882.db2.gz OTLMJDZYTWGGGP-UHFFFAOYSA-N -1 0 151.165 1.397 50 0 in-vitro ADAARM CCc1ccncc1C(=O)[O-] 39066124 343195902 /nfs/dbraw/zinc/19/59/02/343195902.db2.gz ZQDCHFWHASWLKG-UHFFFAOYSA-N -1 0 151.165 1.342 50 0 ADAARM CC1(C(=O)[O-])CC(F)(F)C1 39066017 343195962 /nfs/dbraw/zinc/19/59/62/343195962.db2.gz IBUYIDRQPFGVIL-UHFFFAOYSA-N -1 0 150.124 1.506 50 0 in-vitro ADAARM Cc1cn(C)cc1C(=O)[O-] 39078602 343196668 /nfs/dbraw/zinc/19/66/68/343196668.db2.gz ZBLURRDKXCKUJC-UHFFFAOYSA-N -1 0 139.154 1.032 50 0 ADAARM CC1(C)C=C(C(=O)[O-])C1 39117897 343201755 /nfs/dbraw/zinc/20/17/55/343201755.db2.gz FPDGGJZURPQAMW-UHFFFAOYSA-N -1 0 126.155 1.427 50 0 in-vitro ADAARM Cc1cncc([S-])c1 39116632 343201953 /nfs/dbraw/zinc/20/19/53/343201953.db2.gz NTYHFXOCIUBEJO-UHFFFAOYSA-N -1 0 125.196 1.679 50 0 ADAARM Cc1nc(C)c(C(=O)[O-])c(C)n1 39120900 343202260 /nfs/dbraw/zinc/20/22/60/343202260.db2.gz DRDANIHGQXLGSQ-UHFFFAOYSA-N -1 0 166.180 1.100 50 0 in-vitro ADAARM CCc1cnc(C(=O)[O-])s1 39134874 343204142 /nfs/dbraw/zinc/20/41/42/343204142.db2.gz RNPLRYOXDQXYCM-UHFFFAOYSA-N -1 0 157.194 1.404 50 0 in-vitro ADAARM Cc1c(C(=O)[O-])ccc2c1OCCO2 39185509 343205497 /nfs/dbraw/zinc/20/54/97/343205497.db2.gz YBPIZYYGBWSBKO-UHFFFAOYSA-N -1 0 194.186 1.464 50 0 in-vitro ADAARM Cc1coc(C(=O)[O-])c1 39199132 343205747 /nfs/dbraw/zinc/20/57/47/343205747.db2.gz UOJBPVNHCNJBSQ-UHFFFAOYSA-N -1 0 126.111 1.286 50 0 in-vitro ADAARM C[C@H](C(=O)[O-])C1=CCCC1 39203338 343205758 /nfs/dbraw/zinc/20/57/58/343205758.db2.gz CQIAXGXUTFQFMG-LURJTMIESA-N -1 0 140.182 1.817 50 0 ADAARM C[C@H]1CC[C@@H](CC(=O)[O-])C1 39218327 343206771 /nfs/dbraw/zinc/20/67/71/343206771.db2.gz BXPUDAKSSKGBHP-NKWVEPMBSA-N -1 0 142.198 1.897 50 0 in-vitro ADAARM C[C@H]1CC(=O)CC[C@H]1C(=O)[O-] 39246950 343208142 /nfs/dbraw/zinc/20/81/42/343208142.db2.gz HUZUVHCSCARZQU-CAHLUQPWSA-N -1 0 156.181 1.076 50 0 in-vitro ADAARM CCOC(=O)c1cc2ncsc2[n-]1 39251776 343208387 /nfs/dbraw/zinc/20/83/87/343208387.db2.gz JXHTWAWHXYONKY-UHFFFAOYSA-N -1 0 196.231 1.801 50 0 ADAARM C[C@H](CC(=O)[O-])C(=O)c1ccccc1 39246687 343208234 /nfs/dbraw/zinc/20/82/34/343208234.db2.gz YBDWBJYRJYONCB-MRVPVSSYSA-N -1 0 192.214 1.980 50 0 in-vitro ADAARM CC1(C(=O)[O-])CCC1 39279501 343209701 /nfs/dbraw/zinc/20/97/01/343209701.db2.gz GCZGQVRHZLOCDD-UHFFFAOYSA-N -1 0 114.144 1.261 50 0 in-vitro ADAARM Cc1ccc(/C=C/C(=O)[O-])cn1 39285408 343210202 /nfs/dbraw/zinc/21/02/02/343210202.db2.gz OAZIAOCXVZMCCR-SNAWJCMRSA-N -1 0 163.176 1.488 50 0 in-vitro ADAARM Cc1cscc1C(=O)[O-] 39366505 343211070 /nfs/dbraw/zinc/21/10/70/343211070.db2.gz LRFIHWGUGBXFEC-UHFFFAOYSA-N -1 0 142.179 1.755 50 0 in-vitro ADAARM CC[C@H]1C[C@H]1C(=O)[O-] 39348503 343211072 /nfs/dbraw/zinc/21/10/72/343211072.db2.gz NEZWQTAIJWQNHI-CRCLSJGQSA-N -1 0 114.144 1.117 50 0 ADAARM CC[C@@H]1C[C@H]1C(=O)[O-] 39348502 343211137 /nfs/dbraw/zinc/21/11/37/343211137.db2.gz NEZWQTAIJWQNHI-RFZPGFLSSA-N -1 0 114.144 1.117 50 0 ADAARM CC[C@@H]1C[C@@H]1C(=O)[O-] 39348500 343211200 /nfs/dbraw/zinc/21/12/00/343211200.db2.gz NEZWQTAIJWQNHI-UHNVWZDZSA-N -1 0 114.144 1.117 50 0 ADAARM C[C@H](Nc1cscn1)C(=O)[O-] 39351854 343211221 /nfs/dbraw/zinc/21/12/21/343211221.db2.gz AALYNABLSOHPQK-BYPYZUCNSA-N -1 0 172.209 1.028 50 0 ADAARM CC[C@H]1C[C@@H]1C(=O)[O-] 39348501 343211272 /nfs/dbraw/zinc/21/12/72/343211272.db2.gz NEZWQTAIJWQNHI-WHFBIAKZSA-N -1 0 114.144 1.117 50 0 ADAARM CC(C)n1cc([O-])cn1 39372747 343211410 /nfs/dbraw/zinc/21/14/10/343211410.db2.gz GTVJTOUCOLLRGC-UHFFFAOYSA-N -1 0 126.159 1.170 50 0 in-vitro ADAARM CC(C)c1ncsc1C(=O)[O-] 39370251 343211464 /nfs/dbraw/zinc/21/14/64/343211464.db2.gz XRLZIUOLRAEAHR-UHFFFAOYSA-N -1 0 171.221 1.965 50 0 in-vitro ADAARM Cc1cc(C=O)c(O)c(C(=O)[O-])c1 39374997 343211514 /nfs/dbraw/zinc/21/15/14/343211514.db2.gz CNLMEVZLTPWXQO-UHFFFAOYSA-N -1 0 180.159 1.211 50 0 ADAARM CC[C@H](C)[C@H](C)C(=O)[O-] 39416187 343212141 /nfs/dbraw/zinc/21/21/41/343212141.db2.gz LBUDVZDSWKZABS-WDSKDSINSA-N -1 0 130.187 1.753 50 0 in-vitro,metabolite ADAARM CC[C@H](C)[C@@H](C)C(=O)[O-] 39416186 343212148 /nfs/dbraw/zinc/21/21/48/343212148.db2.gz LBUDVZDSWKZABS-NTSWFWBYSA-N -1 0 130.187 1.753 50 0 in-vitro,metabolite ADAARM CC1(C(=O)[O-])CCC(O)CC1 39429303 343212734 /nfs/dbraw/zinc/21/27/34/343212734.db2.gz NRJADRDKYOBCKH-UHFFFAOYSA-N -1 0 158.197 1.012 50 0 ADAARM CC(C)(C)c1cc(=O)[n-]o1 39616792 343213370 /nfs/dbraw/zinc/21/33/70/343213370.db2.gz NZLCEIYRRDWTEV-UHFFFAOYSA-N -1 0 141.170 1.265 50 0 ADAARM CC(C)c1cc(=O)[n-]o1 39616791 343213400 /nfs/dbraw/zinc/21/34/00/343213400.db2.gz WKKVFNUVMXLZDZ-UHFFFAOYSA-N -1 0 127.143 1.504 50 0 ADAARM CC(C)OC(C)(C)C(=O)[O-] 40354888 343217176 /nfs/dbraw/zinc/21/71/76/343217176.db2.gz XXRKUOZMAXFPJR-UHFFFAOYSA-N -1 0 146.186 1.275 50 0 ADAARM CC[C@H](CCOC)C(=O)[O-] 40377761 343217360 /nfs/dbraw/zinc/21/73/60/343217360.db2.gz GGNJFLQLOFCGFZ-ZCFIWIBFSA-N -1 0 146.186 1.134 50 0 ADAARM CC[C@@H](CCOC)C(=O)[O-] 40377760 343217539 /nfs/dbraw/zinc/21/75/39/343217539.db2.gz GGNJFLQLOFCGFZ-LURJTMIESA-N -1 0 146.186 1.134 50 0 ADAARM C[C@H](C(=O)[O-])c1ccccn1 40432527 343217984 /nfs/dbraw/zinc/21/79/84/343217984.db2.gz FAHOLXKLEQTYTL-LURJTMIESA-N -1 0 151.165 1.270 50 0 in-vitro ADAARM CC(C)c1ccc(C(=O)[O-])cn1 40433924 343218019 /nfs/dbraw/zinc/21/80/19/343218019.db2.gz XVWRBXILGFEMKA-UHFFFAOYSA-N -1 0 165.192 1.903 50 0 in-vitro ADAARM Cc1cccnc1C(F)(F)C(=O)[O-] 40447931 343218294 /nfs/dbraw/zinc/21/82/94/343218294.db2.gz RWPLHBNDIGHOGZ-UHFFFAOYSA-N -1 0 187.145 1.566 50 0 in-vitro ADAARM Cc1cccc(C(F)(F)C(=O)[O-])n1 40447933 343218490 /nfs/dbraw/zinc/21/84/90/343218490.db2.gz OLQPPJOUCBAFOU-UHFFFAOYSA-N -1 0 187.145 1.566 50 0 ADAARM Cc1cc(C(=O)[O-])cc2c[nH]nc12 40449975 343218725 /nfs/dbraw/zinc/21/87/25/343218725.db2.gz XMVNTKZCEKCKQD-UHFFFAOYSA-N -1 0 176.175 1.570 50 0 in-vitro ADAARM Cc1nc2cc(C(=O)[O-])cnc2o1 40449299 343218900 /nfs/dbraw/zinc/21/89/00/343218900.db2.gz WTVKGSVSDUGHFA-UHFFFAOYSA-N -1 0 178.147 1.229 50 0 ADAARM Cc1ccc([C@@H](O)C(=O)[O-])s1 41677441 343235896 /nfs/dbraw/zinc/23/58/96/343235896.db2.gz FYMJUKVBSLJGOT-ZCFIWIBFSA-N -1 0 172.205 1.175 50 0 in-vitro ADAARM C[C@](O)(CCc1ccccc1)C(=O)[O-] 40733791 343222618 /nfs/dbraw/zinc/22/26/18/343222618.db2.gz DAVARADSUFYREX-NSHDSACASA-N -1 0 194.230 1.455 50 0 in-vitro ADAARM CCC1CCC(O)(C(=O)[O-])CC1 40733818 343222791 /nfs/dbraw/zinc/22/27/91/343222791.db2.gz NIFKNZQRXACCCT-UHFFFAOYSA-N -1 0 172.224 1.402 50 0 in-vitro ADAARM Cc1ccc([C@H](C)C(=O)[O-])o1 40740279 343222867 /nfs/dbraw/zinc/22/28/67/343222867.db2.gz PTZBYFNTSYSKOF-LURJTMIESA-N -1 0 154.165 1.776 50 0 in-vitro ADAARM C[C@H](C(=O)[O-])c1ccc(N(C)C)cc1 40740197 343222872 /nfs/dbraw/zinc/22/28/72/343222872.db2.gz QLFOCZZNJVZGKW-QMMMGPOBSA-N -1 0 193.246 1.941 50 0 in-vitro ADAARM CCCCn1ncc(C(=O)[O-])c1CC 40930307 343224609 /nfs/dbraw/zinc/22/46/09/343224609.db2.gz VEACVCJKSAXCGY-UHFFFAOYSA-N -1 0 196.250 1.944 50 0 in-vitro ADAARM CCn1cc(C(=O)[O-])c(C(C)C)n1 41043589 343226133 /nfs/dbraw/zinc/22/61/33/343226133.db2.gz IVARKJYLODBSBA-UHFFFAOYSA-N -1 0 182.223 1.725 50 0 in-vitro ADAARM C[C@H](Sc1ccc(N)cc1)C(=O)[O-] 41049284 343227175 /nfs/dbraw/zinc/22/71/75/343227175.db2.gz WTFJLMGBABSRBM-LURJTMIESA-N -1 0 197.259 1.834 50 0 ADAARM Cc1cc(C(=O)C(=O)[O-])ccc1F 41201931 343231893 /nfs/dbraw/zinc/23/18/93/343231893.db2.gz RECCTONTBJBQKM-UHFFFAOYSA-N -1 0 182.150 1.401 50 0 ADAARM CCn1nc(C)c(C(=O)[O-])c1Cl 41665033 343235607 /nfs/dbraw/zinc/23/56/07/343235607.db2.gz PCQXUQOQZIPAGE-UHFFFAOYSA-N -1 0 188.614 1.563 50 0 in-vitro ADAARM CC(C)(OCC(F)(F)F)C(=O)[O-] 41921913 343235879 /nfs/dbraw/zinc/23/58/79/343235879.db2.gz KEJWSARWZKLMRW-UHFFFAOYSA-N -1 0 186.129 1.429 50 0 ADAARM Cc1ccc([C@H](O)C(=O)[O-])s1 41677438 343236167 /nfs/dbraw/zinc/23/61/67/343236167.db2.gz FYMJUKVBSLJGOT-LURJTMIESA-N -1 0 172.205 1.175 50 0 in-vitro ADAARM CCCCn1ncc(C(=O)[O-])c1C 42288532 343239289 /nfs/dbraw/zinc/23/92/89/343239289.db2.gz ABGVZDVGKJGKSV-UHFFFAOYSA-N -1 0 182.223 1.690 50 0 ADAARM CC(C)Oc1cccnc1C(=O)[O-] 42393856 343241446 /nfs/dbraw/zinc/24/14/46/343241446.db2.gz VEQBWSXCALLBKF-UHFFFAOYSA-N -1 0 181.191 1.567 50 0 in-vitro ADAARM C[C@H](CC(F)F)C(=O)[O-] 42750066 343248797 /nfs/dbraw/zinc/24/87/97/343248797.db2.gz FQJMZYJZHKJOHM-GSVOUGTGSA-N -1 0 138.113 1.362 50 0 in-vitro ADAARM Cc1nc2ccc(C(=O)[O-])cc2n1C 42784240 343249804 /nfs/dbraw/zinc/24/98/04/343249804.db2.gz PAHCNWPMLGFQKJ-UHFFFAOYSA-N -1 0 190.202 1.580 50 0 in-vitro ADAARM Cc1c(F)ccc(C(=O)[O-])c1N 43321421 343251407 /nfs/dbraw/zinc/25/14/07/343251407.db2.gz WJQGMSCRWIKPGN-UHFFFAOYSA-N -1 0 169.155 1.415 50 0 in-vitro ADAARM Cc1cc(C)cc(CC(=O)C(=O)[O-])c1 43392770 343251807 /nfs/dbraw/zinc/25/18/07/343251807.db2.gz YIRQAMCZOQWMPC-UHFFFAOYSA-N -1 0 192.214 1.500 50 0 ADAARM CCCCn1cccc(C(=O)[O-])c1=O 43593245 343256000 /nfs/dbraw/zinc/25/60/00/343256000.db2.gz MTENBFXQUYLERK-UHFFFAOYSA-N -1 0 195.218 1.347 50 0 ADAARM O=C1CCCC1=C([O-])c1ccco1 43651270 343258052 /nfs/dbraw/zinc/25/80/52/343258052.db2.gz IYKMNLMWWAUZCJ-ZETCQYMHSA-N -1 0 178.187 1.832 50 0 ADAARM CC1C=CC(C(=O)[O-])C=C1 45069451 343270953 /nfs/dbraw/zinc/27/09/53/343270953.db2.gz GPDYVXSUIDBAIP-UHFFFAOYSA-N -1 0 138.166 1.449 50 0 ADAARM C[C@]1(CC(=O)[O-])CCCC(=O)C1 43763678 343259488 /nfs/dbraw/zinc/25/94/88/343259488.db2.gz KRQDTGNRVHFLHT-VIFPVBQESA-N -1 0 170.208 1.611 50 0 ADAARM Cc1ccn2ncc(C(=O)[O-])c2c1 44185278 343261742 /nfs/dbraw/zinc/26/17/42/343261742.db2.gz HZJGXGAWAMFKHK-UHFFFAOYSA-N -1 0 176.175 1.341 50 0 in-vitro ADAARM Cc1cccn2ncc(C(=O)[O-])c12 44185235 343261797 /nfs/dbraw/zinc/26/17/97/343261797.db2.gz FINDGXZZNHWULW-UHFFFAOYSA-N -1 0 176.175 1.341 50 0 in-vitro ADAARM CC(C)c1[nH]nc(C(=O)[O-])c1Cl 44242589 343262713 /nfs/dbraw/zinc/26/27/13/343262713.db2.gz MPICYQHUUSSUID-UHFFFAOYSA-N -1 0 188.614 1.885 50 0 ADAARM CCc1[nH]nc(C(=O)[O-])c1Cl 44242577 343262747 /nfs/dbraw/zinc/26/27/47/343262747.db2.gz MXDRWALJNSNSOQ-UHFFFAOYSA-N -1 0 174.587 1.324 50 0 in-vitro ADAARM CCc1ccccc1CC(=O)[O-] 44373850 343264094 /nfs/dbraw/zinc/26/40/94/343264094.db2.gz IDWCPOOBGCOZAY-UHFFFAOYSA-N -1 0 164.204 1.876 50 0 in-vitro ADAARM Cc1nn([C@H](C)C(=O)[O-])c(C)c1C 44374118 343264182 /nfs/dbraw/zinc/26/41/82/343264182.db2.gz BKVPPWKQOYJYEY-MRVPVSSYSA-N -1 0 182.223 1.454 50 0 ADAARM CCc1c(C)nn([C@@H](C)C(=O)[O-])c1C 44374128 343264201 /nfs/dbraw/zinc/26/42/01/343264201.db2.gz DKRKMHDVHODWHN-QMMMGPOBSA-N -1 0 196.250 1.708 50 0 ADAARM CCc1cccc(CC(=O)[O-])c1 44374611 343264230 /nfs/dbraw/zinc/26/42/30/343264230.db2.gz GJMPAFQIQOEENG-UHFFFAOYSA-N -1 0 164.204 1.876 50 0 ADAARM CC[C@H](C)n1ncc(C(=O)[O-])c1C 44375168 343264303 /nfs/dbraw/zinc/26/43/03/343264303.db2.gz RUCMWVNTAUNBCU-LURJTMIESA-N -1 0 182.223 1.861 50 0 in-vitro ADAARM Cc1nn([C@@H](C)C(=O)[O-])c(C)c1C 44374113 343264305 /nfs/dbraw/zinc/26/43/05/343264305.db2.gz BKVPPWKQOYJYEY-QMMMGPOBSA-N -1 0 182.223 1.454 50 0 ADAARM Cc1ncccc1CC(=O)[O-] 44374062 343264322 /nfs/dbraw/zinc/26/43/22/343264322.db2.gz HJWBNUQVZJTJIV-UHFFFAOYSA-N -1 0 151.165 1.017 50 0 in-vitro ADAARM CN(C)c1ccccc1CC(=O)[O-] 44373908 343264373 /nfs/dbraw/zinc/26/43/73/343264373.db2.gz DQSBXVQJLSMPKA-UHFFFAOYSA-N -1 0 179.219 1.380 50 0 ADAARM Cc1c(C(=O)[O-])cnn1CCC(C)C 44382907 343264546 /nfs/dbraw/zinc/26/45/46/343264546.db2.gz QEYALHLSPDGBKO-UHFFFAOYSA-N -1 0 196.250 1.936 50 0 ADAARM Cc1cc(-c2ocnc2C(=O)[O-])on1 44588100 343267458 /nfs/dbraw/zinc/26/74/58/343267458.db2.gz OBXQTLUJNZZGEJ-UHFFFAOYSA-N -1 0 194.146 1.336 50 0 in-vitro ADAARM Cc1cc[nH]c2ncc(C(=O)[O-])c1-2 44712650 343267903 /nfs/dbraw/zinc/26/79/03/343267903.db2.gz FUHKPDCCMOJJAZ-UHFFFAOYSA-N -1 0 176.175 1.570 50 0 in-vitro ADAARM Cc1c(C(=O)[O-])cnc2[nH]ccc12 44712638 343267913 /nfs/dbraw/zinc/26/79/13/343267913.db2.gz HDUOJOQMOGXEES-UHFFFAOYSA-N -1 0 176.175 1.570 50 0 in-vitro ADAARM Cc1cc2ncc(C(=O)[O-])cc2[nH]1 44712944 343268401 /nfs/dbraw/zinc/26/84/01/343268401.db2.gz TXBZMNCJUSNWPK-UHFFFAOYSA-N -1 0 176.175 1.570 50 0 ADAARM Cc1cc2c(cc1CC(=O)[O-])OCO2 45027566 343270491 /nfs/dbraw/zinc/27/04/91/343270491.db2.gz NIEGUMDNKFSKCE-UHFFFAOYSA-N -1 0 194.186 1.351 50 0 ADAARM Cc1cc(C(=O)[O-])cc2nc[nH]c12 45238449 343272166 /nfs/dbraw/zinc/27/21/66/343272166.db2.gz RZYFGKCQFAWNIE-UHFFFAOYSA-N -1 0 176.175 1.570 50 0 ADAARM Cc1ccc2c(cnn2CC(=O)[O-])c1 45921245 343272777 /nfs/dbraw/zinc/27/27/77/343272777.db2.gz MRNPSBIECGMLLH-UHFFFAOYSA-N -1 0 190.202 1.429 50 0 ADAARM Cc1ccc2cn(CC(=O)[O-])nc2c1 45921289 343272901 /nfs/dbraw/zinc/27/29/01/343272901.db2.gz NUKQURZMJSZAJH-UHFFFAOYSA-N -1 0 190.202 1.429 50 0 in-vitro ADAARM CC[C@H](C(=O)[O-])c1c(C)noc1C 47844127 343273265 /nfs/dbraw/zinc/27/32/65/343273265.db2.gz NHKXIOWGLNGOSB-ZETCQYMHSA-N -1 0 183.207 1.870 50 0 in-vitro ADAARM Cc1cc(C(=O)[O-])c2n[nH]cc2c1 47844019 343273278 /nfs/dbraw/zinc/27/32/78/343273278.db2.gz RTGNGCCXNDWWRO-UHFFFAOYSA-N -1 0 176.175 1.570 50 0 in-vitro ADAARM CC[C@H](C)Oc1cc(C(=O)[O-])ccn1 48264092 343273943 /nfs/dbraw/zinc/27/39/43/343273943.db2.gz NXRLBXTVLZAZCP-ZETCQYMHSA-N -1 0 195.218 1.957 50 0 in-vitro ADAARM Cc1cc(C(=O)[O-])sc1C=O 49453536 343275357 /nfs/dbraw/zinc/27/53/57/343275357.db2.gz UNBOWFQAUBVHML-UHFFFAOYSA-N -1 0 170.189 1.567 50 0 ADAARM C[C@H](CN(C)c1ccccc1)C(=O)[O-] 49807083 343276835 /nfs/dbraw/zinc/27/68/35/343276835.db2.gz TUHDVYVSPCSJTP-SECBINFHSA-N -1 0 193.246 1.844 50 0 ADAARM Cc1cc(F)ccc1[C@@H](O)C(=O)[O-] 50580861 343284708 /nfs/dbraw/zinc/28/47/08/343284708.db2.gz SYTCPNHRLOCIBY-MRVPVSSYSA-N -1 0 184.166 1.252 50 0 ADAARM Cc1cc(F)ccc1[C@H](O)C(=O)[O-] 50580858 343284714 /nfs/dbraw/zinc/28/47/14/343284714.db2.gz SYTCPNHRLOCIBY-QMMMGPOBSA-N -1 0 184.166 1.252 50 0 ADAARM Cc1cnn(-c2ccc(C(=O)[O-])o2)c1 50907382 343286548 /nfs/dbraw/zinc/28/65/48/343286548.db2.gz GTUIKDCDMQIGKT-UHFFFAOYSA-N -1 0 192.174 1.472 50 0 ADAARM Cc1ccnc(SCCC(=O)[O-])n1 51330895 343289414 /nfs/dbraw/zinc/28/94/14/343289414.db2.gz VPHPXDNTYLMOMM-UHFFFAOYSA-N -1 0 198.247 1.352 50 0 ADAARM CC(C)[C@@H]1C[C@@H]1C(=O)[O-] 51690475 343291687 /nfs/dbraw/zinc/29/16/87/343291687.db2.gz HBYCKISMJZSUDJ-WDSKDSINSA-N -1 0 128.171 1.363 50 0 in-vitro ADAARM CC(C)[C@@H]1C[C@H]1C(=O)[O-] 51690477 343291770 /nfs/dbraw/zinc/29/17/70/343291770.db2.gz HBYCKISMJZSUDJ-NTSWFWBYSA-N -1 0 128.171 1.363 50 0 in-vitro ADAARM CC(C)[C@H]1C[C@H]1C(=O)[O-] 51690478 343291822 /nfs/dbraw/zinc/29/18/22/343291822.db2.gz HBYCKISMJZSUDJ-PHDIDXHHSA-N -1 0 128.171 1.363 50 0 in-vitro ADAARM CC(C)[C@H]1C[C@@H]1C(=O)[O-] 51690476 343291847 /nfs/dbraw/zinc/29/18/47/343291847.db2.gz HBYCKISMJZSUDJ-RITPCOANSA-N -1 0 128.171 1.363 50 0 in-vitro ADAARM Cc1nc(C(=O)[O-])ccc1F 51951694 343296384 /nfs/dbraw/zinc/29/63/84/343296384.db2.gz ZJEGUWBJHQZLDE-UHFFFAOYSA-N -1 0 155.128 1.227 50 0 in-vitro ADAARM Cc1n[nH]c2ccc(C(=O)[O-])cc12 51943521 343296433 /nfs/dbraw/zinc/29/64/33/343296433.db2.gz BGNZTRUIXUSPDY-UHFFFAOYSA-N -1 0 176.175 1.570 50 0 in-vitro ADAARM CCn1nc(C(C)=O)c([O-])c1C 51971885 343297151 /nfs/dbraw/zinc/29/71/51/343297151.db2.gz WCHCXHRUMICFTE-UHFFFAOYSA-N -1 0 168.196 1.120 50 0 ADAARM CC[C@]1(C)C[C@@H]1C(=O)[O-] 52126562 343301089 /nfs/dbraw/zinc/30/10/89/343301089.db2.gz NFZQLMTWIZTMJI-IYSWYEEDSA-N -1 0 128.171 1.507 50 0 in-vitro ADAARM CC(C)[C@@H](C(=O)[O-])c1cccnc1 52232811 343302715 /nfs/dbraw/zinc/30/27/15/343302715.db2.gz ZKDCKGIFVNLHSZ-SECBINFHSA-N -1 0 179.219 1.906 50 0 in-vitro ADAARM CC[C@H](C(=O)[O-])[C@@H](O)c1ccccc1 52261253 343302954 /nfs/dbraw/zinc/30/29/54/343302954.db2.gz DWAHQOXLHCVMBE-UWVGGRQHSA-N -1 0 194.230 1.831 50 0 ADAARM CC[C@H](C(=O)[O-])[C@H](O)c1ccccc1 52261247 343303033 /nfs/dbraw/zinc/30/30/33/343303033.db2.gz DWAHQOXLHCVMBE-VHSXEESVSA-N -1 0 194.230 1.831 50 0 ADAARM Cc1cnc2ccc(C(=O)[O-])cn12 54159001 343318909 /nfs/dbraw/zinc/31/89/09/343318909.db2.gz MEJSFORMVIENMR-UHFFFAOYSA-N -1 0 176.175 1.341 50 0 ADAARM CC(C)Cc1nccc(C(=O)[O-])n1 54792798 343329207 /nfs/dbraw/zinc/32/92/07/343329207.db2.gz CZYBCSMOSQTNBG-UHFFFAOYSA-N -1 0 180.207 1.373 50 0 ADAARM Cc1nc(C2CC2)nc(C)c1C(=O)[O-] 54836153 343330361 /nfs/dbraw/zinc/33/03/61/343330361.db2.gz FTTBYNUKHIXDOF-UHFFFAOYSA-N -1 0 192.218 1.669 50 0 ADAARM Cc1ccc(CCC(=O)[O-])cc1N 55175300 343334677 /nfs/dbraw/zinc/33/46/77/343334677.db2.gz QRYFHUKLDWGOPW-UHFFFAOYSA-N -1 0 179.219 1.594 50 0 ADAARM Cc1cc(C(=O)[O-])c(O)c(N)c1C 57339864 343336628 /nfs/dbraw/zinc/33/66/28/343336628.db2.gz WUSOQTPEGKNKDR-UHFFFAOYSA-N -1 0 181.191 1.289 50 0 ADAARM CCc1noc(CC)c1CC(=O)[O-] 57219264 343336757 /nfs/dbraw/zinc/33/67/57/343336757.db2.gz FFBGKQZTUREYHB-UHFFFAOYSA-N -1 0 183.207 1.427 50 0 in-vitro ADAARM Cc1ncc(CCC(=O)[O-])s1 57346963 343336761 /nfs/dbraw/zinc/33/67/61/343336761.db2.gz DXWAMOUMQYPGDC-UHFFFAOYSA-N -1 0 171.221 1.469 50 0 ADAARM Cc1cccc(COCC(=O)[O-])c1 57936282 343338157 /nfs/dbraw/zinc/33/81/57/343338157.db2.gz MEYRTOVRTMKZKZ-UHFFFAOYSA-N -1 0 180.203 1.596 50 0 ADAARM CN1Cc2ccc(C(=O)[O-])cc2C1 58010611 343338526 /nfs/dbraw/zinc/33/85/26/343338526.db2.gz HOXMBAUWMFUUIF-UHFFFAOYSA-N -1 0 177.203 1.330 50 0 ADAARM Cc1[nH]nc2sc(C(=O)[O-])cc12 58268103 343339178 /nfs/dbraw/zinc/33/91/78/343339178.db2.gz ANYZOKDMLCFZNW-UHFFFAOYSA-N -1 0 182.204 1.631 50 0 ADAARM CCc1ncc(Cl)c(C(=O)[O-])n1 58041009 343339188 /nfs/dbraw/zinc/33/91/88/343339188.db2.gz ZBPWKYUHOJPUKA-UHFFFAOYSA-N -1 0 186.598 1.391 50 0 ADAARM Cc1nc(C2CC2)oc1C(=O)[O-] 58518156 343340122 /nfs/dbraw/zinc/34/01/22/343340122.db2.gz VQAPIFVUWQERRL-UHFFFAOYSA-N -1 0 167.164 1.559 50 0 in-vitro ADAARM Cc1nc(CC(C)C)oc1C(=O)[O-] 58520167 343340501 /nfs/dbraw/zinc/34/05/01/343340501.db2.gz DQWOGVRDVPVNQZ-UHFFFAOYSA-N -1 0 183.207 1.880 50 0 in-vitro ADAARM O=C([O-])C1=CCC=C1 59064373 343341873 /nfs/dbraw/zinc/34/18/73/343341873.db2.gz ZJBHTHYFOTXONC-UHFFFAOYSA-N -1 0 109.104 1.104 50 0 ADAARM CCc1cc([N+](=O)[O-])ccc1C(=O)[O-] 59232373 343343373 /nfs/dbraw/zinc/34/33/73/343343373.db2.gz SNADQOSPCWXDST-UHFFFAOYSA-N -1 0 195.174 1.855 50 0 ADAARM CCc1cccnc1C(=O)[O-] 59425115 343344786 /nfs/dbraw/zinc/34/47/86/343344786.db2.gz INTNEELQXPKMNM-UHFFFAOYSA-N -1 0 151.165 1.342 50 0 in-vitro ADAARM C[C@H](CC1CCC1)C(=O)[O-] 59534758 343345337 /nfs/dbraw/zinc/34/53/37/343345337.db2.gz FAAJTMSAPUMRNB-ZCFIWIBFSA-N -1 0 142.198 1.897 50 0 ADAARM C[C@@H](CC1CCC1)C(=O)[O-] 59534752 343345453 /nfs/dbraw/zinc/34/54/53/343345453.db2.gz FAAJTMSAPUMRNB-LURJTMIESA-N -1 0 142.198 1.897 50 0 ADAARM CC(=O)c1ccc(C(=O)[O-])cc1C 59539556 343345468 /nfs/dbraw/zinc/34/54/68/343345468.db2.gz ATLFZUILURZTCQ-UHFFFAOYSA-N -1 0 178.187 1.896 50 0 ADAARM C[C@H](CC1CC1)C(=O)[O-] 59534614 343345494 /nfs/dbraw/zinc/34/54/94/343345494.db2.gz RYNNQBQENNRWDW-RXMQYKEDSA-N -1 0 128.171 1.507 50 0 ADAARM Cc1c(O)ccc(C(=O)[O-])c1C 59561059 343345846 /nfs/dbraw/zinc/34/58/46/343345846.db2.gz NGBXMLOGRLGZII-UHFFFAOYSA-N -1 0 166.176 1.707 50 0 ADAARM Cc1ccc(C(=O)[O-])cc1C=O 59865122 343348219 /nfs/dbraw/zinc/34/82/19/343348219.db2.gz REPNRLBITGLALU-UHFFFAOYSA-N -1 0 164.160 1.506 50 0 in-vitro ADAARM Cc1ccc(CC(=O)CC(=O)[O-])cc1 59970943 343349502 /nfs/dbraw/zinc/34/95/02/343349502.db2.gz ZBWDZCYDOMKEQA-UHFFFAOYSA-N -1 0 192.214 1.581 50 0 ADAARM CC[C@H](C)CC[C@@H](O)CC(=O)[O-] 60031593 343350089 /nfs/dbraw/zinc/35/00/89/343350089.db2.gz CKOHYUUVZVLYIP-JGVFFNPUSA-N -1 0 174.240 1.648 50 0 in-vitro ADAARM CC[C@@H]1C(=O)CC[C@@H](C(=O)[O-])[C@H]1C 60232313 343352093 /nfs/dbraw/zinc/35/20/93/343352093.db2.gz DQRYHACIWBOXLC-BIIVOSGPSA-N -1 0 184.235 1.712 50 0 ADAARM Cc1ccc2c(c1)CC[C@H](C(=O)[O-])O2 60298014 343352737 /nfs/dbraw/zinc/35/27/37/343352737.db2.gz PXDGCYQSRSOBOE-SNVBAGLBSA-N -1 0 192.214 1.773 50 0 in-vitro ADAARM Cc1ccc2c(c1)CC[C@@H](C(=O)[O-])O2 60298017 343353499 /nfs/dbraw/zinc/35/34/99/343353499.db2.gz PXDGCYQSRSOBOE-JTQLQIEISA-N -1 0 192.214 1.773 50 0 in-vitro ADAARM Cc1ccc([S-])cc1N 61702093 343360783 /nfs/dbraw/zinc/36/07/83/343360783.db2.gz MHVFYVDFLIIKEH-UHFFFAOYSA-N -1 0 139.223 1.866 50 0 ADAARM Cc1c(NC(N)=O)cccc1C(=O)[O-] 61857445 343365790 /nfs/dbraw/zinc/36/57/90/343365790.db2.gz BQYSYDVZYNZQJX-UHFFFAOYSA-N -1 0 194.190 1.184 50 0 ADAARM S=c1nc(Cc2ccccc2)[n-]o1 61881101 343366124 /nfs/dbraw/zinc/36/61/24/343366124.db2.gz NIXGUOXKUZKPIQ-UHFFFAOYSA-N -1 0 192.243 1.949 50 0 ADAARM CC(C)c1nc(=S)o[n-]1 61881113 343366135 /nfs/dbraw/zinc/36/61/35/343366135.db2.gz OFELREQXHIMXKP-UHFFFAOYSA-N -1 0 144.199 1.482 50 0 in-vitro ADAARM O=C([O-])CC1=CCC=C1 62086696 343370814 /nfs/dbraw/zinc/37/08/14/343370814.db2.gz MEOPZDVRDNOGOW-UHFFFAOYSA-N -1 0 123.131 1.033 50 0 ADAARM Cc1cc(C(=O)[O-])nc(NC(C)C)n1 62701895 343377223 /nfs/dbraw/zinc/37/72/23/343377223.db2.gz JLSVUOBRBCSYDR-UHFFFAOYSA-N -1 0 195.222 1.304 50 0 ADAARM Cc1c(N)cc(F)cc1C(=O)[O-] 62664585 343377408 /nfs/dbraw/zinc/37/74/08/343377408.db2.gz ZSBQKZLGNITGFO-UHFFFAOYSA-N -1 0 169.155 1.415 50 0 in-vitro ADAARM O=C([O-])c1sncc1Cl 62716011 343378394 /nfs/dbraw/zinc/37/83/94/343378394.db2.gz ATQDAONQAQHTEM-UHFFFAOYSA-N -1 0 163.585 1.495 50 0 ADAARM CC[C@H](CC(=O)[O-])SC 62766653 343379212 /nfs/dbraw/zinc/37/92/12/343379212.db2.gz OPEITBWCEQGRJP-RXMQYKEDSA-N -1 0 148.227 1.603 50 0 in-vitro ADAARM Cc1ncc(C(=O)[O-])c(Cl)n1 64034229 343407156 /nfs/dbraw/zinc/40/71/56/343407156.db2.gz XPYWNHCFAFXDLF-UHFFFAOYSA-N -1 0 172.571 1.137 50 0 ADAARM CC[C@H](C(=O)[O-])C1CCOCC1 64033394 343407242 /nfs/dbraw/zinc/40/72/42/343407242.db2.gz KMHHJXMKVVRSHP-QMMMGPOBSA-N -1 0 172.224 1.524 50 0 ADAARM Cc1ccc(Cl)nc1C(=O)[O-] 64033977 343407277 /nfs/dbraw/zinc/40/72/77/343407277.db2.gz ODSPBBWQVLWOPG-UHFFFAOYSA-N -1 0 171.583 1.742 50 0 in-vitro ADAARM CC1(O)CCC(CC(=O)[O-])CC1 65731528 343408445 /nfs/dbraw/zinc/40/84/45/343408445.db2.gz PTSYOPJNBMGCPE-UHFFFAOYSA-N -1 0 172.224 1.402 50 0 in-vitro ADAARM CCc1cc2cc(C(=O)[O-])cnc2[nH]1 66054190 343408801 /nfs/dbraw/zinc/40/88/01/343408801.db2.gz YZHXLFCIHKFJDA-UHFFFAOYSA-N -1 0 190.202 1.824 50 0 in-vitro ADAARM Cc1nc(=O)c2sccc2[n-]1 66055300 343408808 /nfs/dbraw/zinc/40/88/08/343408808.db2.gz IAAFTUOIPKKJAA-UHFFFAOYSA-N -1 0 166.205 1.293 50 0 in-vitro ADAARM Cc1[nH]c(C=O)c(C)c1CC(=O)[O-] 66054945 343408935 /nfs/dbraw/zinc/40/89/35/343408935.db2.gz WAFGISWUPUETKX-UHFFFAOYSA-N -1 0 181.191 1.071 50 0 in-vitro ADAARM C[C@H](C(=O)[O-])c1ccc(Cl)nc1 66319054 343409182 /nfs/dbraw/zinc/40/91/82/343409182.db2.gz DRPAFECWIBKIAL-YFKPBYRVSA-N -1 0 185.610 1.923 50 0 in-vitro ADAARM CCC(=O)Oc1cccc(C(=O)[O-])c1 66144152 343409583 /nfs/dbraw/zinc/40/95/83/343409583.db2.gz KDSHSYUJJSWWNU-UHFFFAOYSA-N -1 0 194.186 1.700 50 0 ADAARM Cc1ccc(F)c(C(=O)[O-])n1 66322827 343409764 /nfs/dbraw/zinc/40/97/64/343409764.db2.gz OZSDTKZLTREFCH-UHFFFAOYSA-N -1 0 155.128 1.227 50 0 in-vitro ADAARM Cc1cc(C(=O)[O-])cnc1Cl 66322824 343409799 /nfs/dbraw/zinc/40/97/99/343409799.db2.gz MAOUFLRMKAFPTB-UHFFFAOYSA-N -1 0 171.583 1.742 50 0 in-vitro ADAARM Cc1cc(Cl)ncc1C(=O)[O-] 66322848 343409913 /nfs/dbraw/zinc/40/99/13/343409913.db2.gz ZCLFIXIHOWGYDY-UHFFFAOYSA-N -1 0 171.583 1.742 50 0 in-vitro ADAARM Cc1ccc(C(=O)[O-])nc1Cl 67172930 343410180 /nfs/dbraw/zinc/41/01/80/343410180.db2.gz ZURJURQGGWNOFN-UHFFFAOYSA-N -1 0 171.583 1.742 50 0 in-vitro ADAARM Cc1cc2[n-]c(=S)[nH]c(=O)c2[nH]1 67172350 343410446 /nfs/dbraw/zinc/41/04/46/343410446.db2.gz RDJCHXQXFPYYKD-UHFFFAOYSA-N -1 0 181.220 1.635 50 0 ADAARM Cc1cc2c(cc(C(=O)[O-])n2C)o1 67799136 343410790 /nfs/dbraw/zinc/41/07/90/343410790.db2.gz FYONTTIMZPLUMM-UHFFFAOYSA-N -1 0 179.175 1.778 50 0 ADAARM CC1(C)CC(=O)CC[C@@H]1C(=O)[O-] 67175831 343410843 /nfs/dbraw/zinc/41/08/43/343410843.db2.gz NZSQDCPBCNZMHB-SSDOTTSWSA-N -1 0 170.208 1.466 50 0 in-vitro ADAARM CC1(C)CC(=O)CC[C@H]1C(=O)[O-] 67175832 343410901 /nfs/dbraw/zinc/41/09/01/343410901.db2.gz NZSQDCPBCNZMHB-ZETCQYMHSA-N -1 0 170.208 1.466 50 0 in-vitro ADAARM Cc1ccccc1[C@H]1O[C@H]1C(=O)[O-] 67801537 343411067 /nfs/dbraw/zinc/41/10/67/343411067.db2.gz DELLMYLXWODDBU-RKDXNWHRSA-N -1 0 178.187 1.520 50 0 ADAARM Cc1cccc([C@@H]2O[C@@H]2C(=O)[O-])c1 67801549 343411147 /nfs/dbraw/zinc/41/11/47/343411147.db2.gz YGNPNSFIJYSTIJ-IUCAKERBSA-N -1 0 178.187 1.520 50 0 ADAARM Cc1cccc([C@H]2O[C@H]2C(=O)[O-])c1 67801544 343411348 /nfs/dbraw/zinc/41/13/48/343411348.db2.gz YGNPNSFIJYSTIJ-RKDXNWHRSA-N -1 0 178.187 1.520 50 0 ADAARM CCc1noc2ncc(C(=O)[O-])cc12 68583766 343411859 /nfs/dbraw/zinc/41/18/59/343411859.db2.gz VACTYXKPZCKNRQ-UHFFFAOYSA-N -1 0 192.174 1.483 50 0 in-vitro ADAARM CC(C)[C@H]1C[C@H](CC(=O)[O-])CCO1 69857158 343450345 /nfs/dbraw/zinc/45/03/45/343450345.db2.gz CAQOXHNBVLCOGG-RKDXNWHRSA-N -1 0 186.251 1.912 50 0 in-vitro ADAARM CC(C)[C@@H]1C[C@@H](CC(=O)[O-])CCO1 69857159 343450424 /nfs/dbraw/zinc/45/04/24/343450424.db2.gz CAQOXHNBVLCOGG-IUCAKERBSA-N -1 0 186.251 1.912 50 0 in-vitro ADAARM CC[C@@H]1C[C@@H](CC(=O)[O-])CCO1 69857177 343450459 /nfs/dbraw/zinc/45/04/59/343450459.db2.gz FMSXCVOSQCXVKX-JGVFFNPUSA-N -1 0 172.224 1.666 50 0 in-vitro ADAARM CC[C@@H]1C[C@H](CC(=O)[O-])CCO1 69857173 343450511 /nfs/dbraw/zinc/45/05/11/343450511.db2.gz FMSXCVOSQCXVKX-HTQZYQBOSA-N -1 0 172.224 1.666 50 0 in-vitro ADAARM CC(C)[C@H]1C[C@@H](CC(=O)[O-])CCO1 69857161 343450550 /nfs/dbraw/zinc/45/05/50/343450550.db2.gz CAQOXHNBVLCOGG-DTWKUNHWSA-N -1 0 186.251 1.912 50 0 in-vitro ADAARM CC[C@@H]1C[C@H](C(=O)[O-])CCO1 69858097 343450934 /nfs/dbraw/zinc/45/09/34/343450934.db2.gz KAMBMTCSYGVFJE-RNFRBKRXSA-N -1 0 158.197 1.276 50 0 in-vitro ADAARM CC[C@@H]1C[C@@H](C(=O)[O-])CCO1 69858107 343450948 /nfs/dbraw/zinc/45/09/48/343450948.db2.gz KAMBMTCSYGVFJE-NKWVEPMBSA-N -1 0 158.197 1.276 50 0 in-vitro ADAARM CC[C@H]1C[C@@H](C(=O)[O-])CCO1 69858111 343450999 /nfs/dbraw/zinc/45/09/99/343450999.db2.gz KAMBMTCSYGVFJE-BQBZGAKWSA-N -1 0 158.197 1.276 50 0 in-vitro ADAARM C[S@](=O)c1cccc(C(=O)[O-])c1 69947497 343460494 /nfs/dbraw/zinc/46/04/94/343460494.db2.gz VTXKMQSHSSNEJF-GFCCVEGCSA-N -1 0 184.216 1.122 50 0 in-vitro ADAARM Cc1noc2nc(C(=O)[O-])ccc12 70162383 343476382 /nfs/dbraw/zinc/47/63/82/343476382.db2.gz GJKYJYQXXDZHMM-UHFFFAOYSA-N -1 0 178.147 1.229 50 0 ADAARM CC1(C)C[C@@]2(CCO1)C[C@@H]2C(=O)[O-] 70371742 343486898 /nfs/dbraw/zinc/48/68/98/343486898.db2.gz UBXDJATULWHIRT-GMSGAONNSA-N -1 0 184.235 1.666 50 0 ADAARM CC1(C)C[C@]2(CCO1)C[C@H]2C(=O)[O-] 70371745 343487087 /nfs/dbraw/zinc/48/70/87/343487087.db2.gz UBXDJATULWHIRT-XVKPBYJWSA-N -1 0 184.235 1.666 50 0 ADAARM CC1(C)C[C@@]2(CCO1)C[C@H]2C(=O)[O-] 70371744 343487146 /nfs/dbraw/zinc/48/71/46/343487146.db2.gz UBXDJATULWHIRT-OIBJUYFYSA-N -1 0 184.235 1.666 50 0 ADAARM Cc1nc(NC2CC2)ncc1C(=O)[O-] 70597371 343500462 /nfs/dbraw/zinc/50/04/62/343500462.db2.gz FPLFFUAETBEDEY-UHFFFAOYSA-N -1 0 193.206 1.058 50 0 ADAARM CC1(C)CCC(O)(C(=O)[O-])CC1 70654661 343520292 /nfs/dbraw/zinc/52/02/92/343520292.db2.gz PNWWJRHQVQFHQN-UHFFFAOYSA-N -1 0 172.224 1.402 50 0 ADAARM Cc1cnc2cc(C(=O)[O-])ccn12 70656116 343520685 /nfs/dbraw/zinc/52/06/85/343520685.db2.gz IVKWNPQFVBMAHF-UHFFFAOYSA-N -1 0 176.175 1.341 50 0 in-vitro ADAARM CC1(C)CCC[C@@](O)(C(=O)[O-])C1 70684451 343524181 /nfs/dbraw/zinc/52/41/81/343524181.db2.gz ONCGONOGYBWKFJ-VIFPVBQESA-N -1 0 172.224 1.402 50 0 ADAARM CC1(C)CCC[C@](O)(C(=O)[O-])C1 70684449 343524460 /nfs/dbraw/zinc/52/44/60/343524460.db2.gz ONCGONOGYBWKFJ-SECBINFHSA-N -1 0 172.224 1.402 50 0 ADAARM Cc1oc2c(F)ccc(F)c2c1[O-] 70819611 343533006 /nfs/dbraw/zinc/53/30/06/343533006.db2.gz QWWIKUMTBNBZEH-BYPYZUCNSA-N -1 0 184.141 1.928 50 0 ADAARM C[C@H]1CCC[C@]1(C)C(=O)[O-] 75528842 343577480 /nfs/dbraw/zinc/57/74/80/343577480.db2.gz JXMSFZKDBXONOL-XPUUQOCRSA-N -1 0 142.198 1.897 50 0 ADAARM CCc1ccc(OC)c(C(=O)[O-])c1 71464015 343552806 /nfs/dbraw/zinc/55/28/06/343552806.db2.gz ICNRRZRXHDBVTG-UHFFFAOYSA-N -1 0 180.203 1.956 50 0 ADAARM Cc1ccn2c(C(=O)[O-])cnc2c1 71478830 343553481 /nfs/dbraw/zinc/55/34/81/343553481.db2.gz BXALETSPBUTZAS-UHFFFAOYSA-N -1 0 176.175 1.341 50 0 in-vitro ADAARM Cc1cccc2ncc(C(=O)[O-])n12 71478827 343553516 /nfs/dbraw/zinc/55/35/16/343553516.db2.gz OKCMKOSSQZWTSI-UHFFFAOYSA-N -1 0 176.175 1.341 50 0 ADAARM Cc1nc(CCCC(=O)[O-])cs1 71484829 343553649 /nfs/dbraw/zinc/55/36/49/343553649.db2.gz UABSUFAXSCXNAR-UHFFFAOYSA-N -1 0 185.248 1.859 50 0 ADAARM Cc1nc(C2CC2)sc1CC(=O)[O-] 71490207 343554117 /nfs/dbraw/zinc/55/41/17/343554117.db2.gz OREFRZDXINFCLZ-UHFFFAOYSA-N -1 0 197.259 1.956 50 0 in-vitro ADAARM CCn1nc2c(c1C(=O)[O-])CCC2 71498132 343555353 /nfs/dbraw/zinc/55/53/53/343555353.db2.gz QDJKATWAQMBVRU-UHFFFAOYSA-N -1 0 180.207 1.090 50 0 ADAARM Cc1cc(N)ccc1CC(=O)[O-] 71609219 343556502 /nfs/dbraw/zinc/55/65/02/343556502.db2.gz OEVBPRWILXOHQC-UHFFFAOYSA-N -1 0 165.192 1.204 50 0 in-vitro ADAARM Cc1c(N)ccc(C(=O)[O-])c1Cl 71622171 343557047 /nfs/dbraw/zinc/55/70/47/343557047.db2.gz ODBKPWBTXBLCOF-UHFFFAOYSA-N -1 0 185.610 1.929 50 0 ADAARM O=C([O-])CCC(=O)C1=CCC=C1 71785190 343557868 /nfs/dbraw/zinc/55/78/68/343557868.db2.gz FDAVBKHZKSHGEL-UHFFFAOYSA-N -1 0 165.168 1.453 50 0 ADAARM Cc1ccc(CC[C@@H](O)C(=O)[O-])cc1 71774001 343558103 /nfs/dbraw/zinc/55/81/03/343558103.db2.gz ZDHZUIGLHDCERY-SNVBAGLBSA-N -1 0 194.230 1.373 50 0 ADAARM Cc1cccc(CC(=O)[O-])c1N 71789869 343558297 /nfs/dbraw/zinc/55/82/97/343558297.db2.gz MUKSZSDTBHYYMF-UHFFFAOYSA-N -1 0 165.192 1.204 50 0 in-vitro ADAARM Cc1c(N)cccc1CC(=O)[O-] 71789870 343558317 /nfs/dbraw/zinc/55/83/17/343558317.db2.gz HAEOWGGKJKYBFT-UHFFFAOYSA-N -1 0 165.192 1.204 50 0 ADAARM Cc1cc2c(c(Cl)c1O)C(=O)NC2 71789026 343558426 /nfs/dbraw/zinc/55/84/26/343558426.db2.gz QVDBWIVQDRJMDO-UHFFFAOYSA-N -1 0 197.621 1.597 50 0 ADAARM Cc1cc2c(cc1C)O[C@@H](C(=O)[O-])C2 71790303 343558363 /nfs/dbraw/zinc/55/83/63/343558363.db2.gz YESMPMVPGOSLHO-SNVBAGLBSA-N -1 0 192.214 1.692 50 0 in-vitro ADAARM Cc1cc2c(cc1C)O[C@H](C(=O)[O-])C2 71790302 343558391 /nfs/dbraw/zinc/55/83/91/343558391.db2.gz YESMPMVPGOSLHO-JTQLQIEISA-N -1 0 192.214 1.692 50 0 in-vitro ADAARM CC1=C(C(=O)[O-])Cc2ccccc2O1 71790305 343558485 /nfs/dbraw/zinc/55/84/85/343558485.db2.gz SZCPPUMVONVANF-UHFFFAOYSA-N -1 0 190.198 1.980 50 0 in-vitro ADAARM Cc1cc(CC(=O)[O-])ccc1N 71789871 343558488 /nfs/dbraw/zinc/55/84/88/343558488.db2.gz LTCIAYCHYFURKB-UHFFFAOYSA-N -1 0 165.192 1.204 50 0 in-vitro ADAARM Cc1ccc([C@@H](C)[C@@H](O)C(=O)[O-])cc1 71790877 343558712 /nfs/dbraw/zinc/55/87/12/343558712.db2.gz OIRVHNSYMGLIKL-PSASIEDQSA-N -1 0 194.230 1.544 50 0 in-vitro ADAARM Cc1ccc([C@@H](C)[C@H](O)C(=O)[O-])cc1 71790875 343558731 /nfs/dbraw/zinc/55/87/31/343558731.db2.gz OIRVHNSYMGLIKL-SCZZXKLOSA-N -1 0 194.230 1.544 50 0 in-vitro ADAARM Cc1cc(C(=O)[O-])nn1C1CCC1 71792106 343558739 /nfs/dbraw/zinc/55/87/39/343558739.db2.gz YLDSVEAFVUGTAN-UHFFFAOYSA-N -1 0 180.207 1.615 50 0 ADAARM Cc1ccc([C@H](C)[C@H](O)C(=O)[O-])cc1 71790876 343558851 /nfs/dbraw/zinc/55/88/51/343558851.db2.gz OIRVHNSYMGLIKL-WPRPVWTQSA-N -1 0 194.230 1.544 50 0 in-vitro ADAARM C[C@H](CSC(F)(F)F)C(=O)[O-] 71790430 343558923 /nfs/dbraw/zinc/55/89/23/343558923.db2.gz HZVCHEKQOTXKLH-GSVOUGTGSA-N -1 0 188.170 1.960 50 0 in-vitro ADAARM Cc1cc(C(=O)[O-])c(Cl)cn1 71864200 343559341 /nfs/dbraw/zinc/55/93/41/343559341.db2.gz GARAUIFEOTVPAO-UHFFFAOYSA-N -1 0 171.583 1.742 50 0 ADAARM Cc1nc(Cl)ccc1C(=O)[O-] 71864274 343559561 /nfs/dbraw/zinc/55/95/61/343559561.db2.gz SGHDEIVHYSOLRC-UHFFFAOYSA-N -1 0 171.583 1.742 50 0 in-vitro ADAARM CC1(C(=O)[O-])CCC(=O)CC1 72207296 343561934 /nfs/dbraw/zinc/56/19/34/343561934.db2.gz YRFRXDSPVDAITF-UHFFFAOYSA-N -1 0 156.181 1.220 50 0 in-vitro ADAARM CC(C)n1nccc1CC(=O)[O-] 72209560 343562896 /nfs/dbraw/zinc/56/28/96/343562896.db2.gz KERNJHQTKQDPJH-UHFFFAOYSA-N -1 0 168.196 1.091 50 0 ADAARM CCn1ncc(Cl)c1CC(=O)[O-] 72209640 343563053 /nfs/dbraw/zinc/56/30/53/343563053.db2.gz SCKWUXFHEBFXOR-UHFFFAOYSA-N -1 0 188.614 1.184 50 0 ADAARM Cc1c(C(=O)[O-])n[nH]c1C1CC1 72220402 343564749 /nfs/dbraw/zinc/56/47/49/343564749.db2.gz RHFFKLZKZRMDEU-UHFFFAOYSA-N -1 0 166.180 1.294 50 0 ADAARM Cc1nc(C(=O)[O-])c2n1CCCC2 72232833 343567511 /nfs/dbraw/zinc/56/75/11/343567511.db2.gz JTJIZTHEGKQKQG-UHFFFAOYSA-N -1 0 180.207 1.226 50 0 in-vitro ADAARM Cc1c(CO)cccc1C(=O)[O-] 72233224 343567521 /nfs/dbraw/zinc/56/75/21/343567521.db2.gz LIAWSNQYQXQMBS-UHFFFAOYSA-N -1 0 166.176 1.186 50 0 ADAARM C[C@H](c1ccccc1)[C@](C)(O)C(=O)[O-] 72266528 343568015 /nfs/dbraw/zinc/56/80/15/343568015.db2.gz VHLFCAAQEUXARG-KCJUWKMLSA-N -1 0 194.230 1.626 50 0 in-vitro ADAARM CC(C)Cc1ccc(C(=O)[O-])[nH]1 72324068 343569052 /nfs/dbraw/zinc/56/90/52/343569052.db2.gz ZEMWTLYTJPJRHS-UHFFFAOYSA-N -1 0 167.208 1.911 50 0 ADAARM Cc1cnc(Cl)nc1C(=O)[O-] 72338625 343569269 /nfs/dbraw/zinc/56/92/69/343569269.db2.gz JZXOFYWUUZOAAN-UHFFFAOYSA-N -1 0 172.571 1.137 50 0 in-vitro ADAARM O=C([O-])c1csc(-c2ncc[nH]2)n1 74245320 343571711 /nfs/dbraw/zinc/57/17/11/343571711.db2.gz GGUOAZODUXGYLO-UHFFFAOYSA-N -1 0 195.203 1.231 50 0 ADAARM CC(C)Cc1cc(C(=O)[O-])cc(=O)[nH]1 74245245 343571768 /nfs/dbraw/zinc/57/17/68/343571768.db2.gz QQAKUTQSHWHIMV-UHFFFAOYSA-N -1 0 195.218 1.272 50 0 biogenic,in-vitro ADAARM O=C([O-])[C@H]1CCOC2(CCCC2)C1 74283777 343572206 /nfs/dbraw/zinc/57/22/06/343572206.db2.gz IFYNQMVIFOSLMF-QMMMGPOBSA-N -1 0 184.235 1.810 50 0 ADAARM O=C([O-])c1ncsc1C1CC1 74332021 343572246 /nfs/dbraw/zinc/57/22/46/343572246.db2.gz TUQLGMBKBYEDMH-UHFFFAOYSA-N -1 0 169.205 1.719 50 0 ADAARM O=C([O-])[C@@H]1CCOC2(CCCC2)C1 74283775 343572325 /nfs/dbraw/zinc/57/23/25/343572325.db2.gz IFYNQMVIFOSLMF-MRVPVSSYSA-N -1 0 184.235 1.810 50 0 ADAARM Cc1nc(C(=O)[O-])c(C(C)C)o1 74332447 343572350 /nfs/dbraw/zinc/57/23/50/343572350.db2.gz HCYRLKIELZLAPW-UHFFFAOYSA-N -1 0 169.180 1.805 50 0 ADAARM Cc1nn(C)c(C(F)F)c1C(=O)[O-] 74941792 343574761 /nfs/dbraw/zinc/57/47/61/343574761.db2.gz HCSHSDMDFVTYLQ-UHFFFAOYSA-N -1 0 190.149 1.364 50 0 in-vitro ADAARM CCC(CC)OCC(=O)[O-] 74938108 343574966 /nfs/dbraw/zinc/57/49/66/343574966.db2.gz PRWBVHWCYMYORG-UHFFFAOYSA-N -1 0 146.186 1.276 50 0 ADAARM C[C@H]1CC[C@H](CCC(=O)[O-])O1 74942070 343575238 /nfs/dbraw/zinc/57/52/38/343575238.db2.gz SNNKEQXXSTZBPS-NKWVEPMBSA-N -1 0 158.197 1.419 50 0 ADAARM CC[C@H]1CC[C@H](C(=O)[O-])O1 74941989 343575316 /nfs/dbraw/zinc/57/53/16/343575316.db2.gz KFHJRROXJGRADI-NTSWFWBYSA-N -1 0 144.170 1.029 50 0 in-vitro ADAARM CC[C@@H]1CC[C@@H](C(=O)[O-])O1 74941991 343575575 /nfs/dbraw/zinc/57/55/75/343575575.db2.gz KFHJRROXJGRADI-RITPCOANSA-N -1 0 144.170 1.029 50 0 in-vitro ADAARM CC[C@H]1CC[C@@H](C(=O)[O-])O1 74941993 343575494 /nfs/dbraw/zinc/57/54/94/343575494.db2.gz KFHJRROXJGRADI-WDSKDSINSA-N -1 0 144.170 1.029 50 0 in-vitro ADAARM Cc1[nH]nc(C(F)F)c1C(=O)[O-] 74942714 343575559 /nfs/dbraw/zinc/57/55/59/343575559.db2.gz VCVMMDKNWZFRIP-UHFFFAOYSA-N -1 0 176.122 1.354 50 0 in-vitro ADAARM Cn1ncc(C(F)(F)F)c1C(=O)[O-] 75395029 343576638 /nfs/dbraw/zinc/57/66/38/343576638.db2.gz PQMODFXPVBWFTK-UHFFFAOYSA-N -1 0 194.112 1.137 50 0 ADAARM C[C@H]1C(=O)CC[C@@H]1CC(=O)[O-] 75542519 343577195 /nfs/dbraw/zinc/57/71/95/343577195.db2.gz VNXRDGISGJJAAW-PHDIDXHHSA-N -1 0 156.181 1.076 50 0 in-vitro ADAARM C[C@H]1CCC[C@@]1(C)C(=O)[O-] 75528836 343577264 /nfs/dbraw/zinc/57/72/64/343577264.db2.gz JXMSFZKDBXONOL-POYBYMJQSA-N -1 0 142.198 1.897 50 0 ADAARM CCc1cc(C)c(C(=O)[O-])o1 75540819 343577341 /nfs/dbraw/zinc/57/73/41/343577341.db2.gz FAILRQZRMFAYIE-UHFFFAOYSA-N -1 0 154.165 1.849 50 0 in-vitro ADAARM Cc1cc2nc(C(=O)[O-])cn2c(C)n1 75580084 343577917 /nfs/dbraw/zinc/57/79/17/343577917.db2.gz DYZRHXJOFPTLNO-UHFFFAOYSA-N -1 0 191.190 1.044 50 0 ADAARM Cc1c(F)cc(C(=O)[O-])cc1F 75561823 343577956 /nfs/dbraw/zinc/57/79/56/343577956.db2.gz DGTRDHAJCIKUSV-UHFFFAOYSA-N -1 0 172.130 1.971 50 0 ADAARM O=C([O-])c1ocnc1C(F)(F)F 75600598 343578334 /nfs/dbraw/zinc/57/83/34/343578334.db2.gz HFNGQBQJYXCYHC-UHFFFAOYSA-N -1 0 181.069 1.392 50 0 ADAARM C[C@H](O)c1ccccc1C(=O)[O-] 75852842 343578766 /nfs/dbraw/zinc/57/87/66/343578766.db2.gz GPBOXVCIWMHAJH-LURJTMIESA-N -1 0 166.176 1.438 50 0 ADAARM CC(C)n1ccnc1C(=O)[O-] 75852101 343578789 /nfs/dbraw/zinc/57/87/89/343578789.db2.gz RZFBZKBGPJXOTM-UHFFFAOYSA-N -1 0 154.169 1.162 50 0 ADAARM Cc1ccc(C(=O)[O-])cc1CO 75844805 343578972 /nfs/dbraw/zinc/57/89/72/343578972.db2.gz XVBRPLXVCJSVAW-UHFFFAOYSA-N -1 0 166.176 1.186 50 0 in-vitro ADAARM Cc1cc(C(=O)[O-])c(F)cc1N 75926020 343579492 /nfs/dbraw/zinc/57/94/92/343579492.db2.gz OIBZPRCKDQBXBD-UHFFFAOYSA-N -1 0 169.155 1.415 50 0 ADAARM CCc1c(C(=O)[O-])ccn1C 76589510 343579637 /nfs/dbraw/zinc/57/96/37/343579637.db2.gz OKAUCGYDZPWZOG-UHFFFAOYSA-N -1 0 153.181 1.286 50 0 in-vitro ADAARM Cc1cn2c(n1)[C@@H](C(=O)[O-])CCC2 76603906 343580004 /nfs/dbraw/zinc/58/00/04/343580004.db2.gz OUZMUVJBAOOROO-ZETCQYMHSA-N -1 0 180.207 1.154 50 0 ADAARM CCc1ccc(C(=O)[O-])[nH]1 76819524 343580076 /nfs/dbraw/zinc/58/00/76/343580076.db2.gz ZUSDXYWZVXGILO-UHFFFAOYSA-N -1 0 139.154 1.275 50 0 in-vitro ADAARM C[C@H]1C[C@@H](C(=O)[O-])CCC1=O 76591501 343580158 /nfs/dbraw/zinc/58/01/58/343580158.db2.gz XXRPOQQKFJTUQF-WDSKDSINSA-N -1 0 156.181 1.076 50 0 in-vitro ADAARM Cc1cn2c(n1)[C@H](C(=O)[O-])CCC2 76603903 343580208 /nfs/dbraw/zinc/58/02/08/343580208.db2.gz OUZMUVJBAOOROO-SSDOTTSWSA-N -1 0 180.207 1.154 50 0 ADAARM C[C@H]1C[C@H](C(=O)[O-])CCC1=O 76591495 343580226 /nfs/dbraw/zinc/58/02/26/343580226.db2.gz XXRPOQQKFJTUQF-NTSWFWBYSA-N -1 0 156.181 1.076 50 0 in-vitro ADAARM Cc1cc(C(=O)[O-])cnc1OC(C)C 77032301 343580548 /nfs/dbraw/zinc/58/05/48/343580548.db2.gz LKQCFAAHQMRPQF-UHFFFAOYSA-N -1 0 195.218 1.875 50 0 in-vitro ADAARM C[C@H]1CC[C@](C)(C(=O)[O-])C1 77260358 343580632 /nfs/dbraw/zinc/58/06/32/343580632.db2.gz MNBGIYKPOPYYSB-XPUUQOCRSA-N -1 0 142.198 1.897 50 0 in-vitro ADAARM C[C@H]1CC[C@@](C)(C(=O)[O-])C1 77260356 343580654 /nfs/dbraw/zinc/58/06/54/343580654.db2.gz MNBGIYKPOPYYSB-POYBYMJQSA-N -1 0 142.198 1.897 50 0 in-vitro ADAARM CC(C)c1[nH]ccc1C(=O)[O-] 77260694 343580672 /nfs/dbraw/zinc/58/06/72/343580672.db2.gz UAAPHTTZDABWPH-UHFFFAOYSA-N -1 0 153.181 1.836 50 0 in-vitro ADAARM CC1CC(C)(C(=O)[O-])C1 77260099 343580676 /nfs/dbraw/zinc/58/06/76/343580676.db2.gz BUHKJHMRUNVSED-UHFFFAOYSA-N -1 0 128.171 1.507 50 0 ADAARM Cc1cc(C(=O)[O-])n(CC(C)C)n1 77605390 343581178 /nfs/dbraw/zinc/58/11/78/343581178.db2.gz ZVYOPEQPQYGALU-UHFFFAOYSA-N -1 0 182.223 1.546 50 0 ADAARM Cc1cc(=O)c(C(=O)[O-])cn1C1CC1 77277566 343581289 /nfs/dbraw/zinc/58/12/89/343581289.db2.gz RVSBPEJBKHUQRY-UHFFFAOYSA-N -1 0 193.202 1.190 50 0 in-vitro ADAARM Cc1nc(N)ccc1/C=C/C(=O)[O-] 78210676 343582388 /nfs/dbraw/zinc/58/23/88/343582388.db2.gz KJKFNJOOMXVTJL-HWKANZROSA-N -1 0 178.191 1.070 50 0 in-vitro ADAARM Cc1c(C(=O)[O-])sc2cncn12 78210704 343582420 /nfs/dbraw/zinc/58/24/20/343582420.db2.gz VLVKVDNTRNHKAS-UHFFFAOYSA-N -1 0 182.204 1.402 50 0 ADAARM C[C@]1(C(=O)[O-])CCCS1 78209303 343582452 /nfs/dbraw/zinc/58/24/52/343582452.db2.gz FAWHURBCPDYMLL-ZCFIWIBFSA-N -1 0 146.211 1.357 50 0 in-vitro ADAARM Cc1cc(C)n2cnc(C(=O)[O-])c2n1 78447108 343583310 /nfs/dbraw/zinc/58/33/10/343583310.db2.gz AVVKBXUTEVATBJ-UHFFFAOYSA-N -1 0 191.190 1.044 50 0 ADAARM O=C([O-])C[C@@H]1COc2ccccc21 78675963 343583794 /nfs/dbraw/zinc/58/37/94/343583794.db2.gz AZSBJYPMXMQJTA-SSDOTTSWSA-N -1 0 178.187 1.637 50 0 in-vitro ADAARM O=C([O-])C[C@H]1COc2ccccc21 78675965 343583851 /nfs/dbraw/zinc/58/38/51/343583851.db2.gz AZSBJYPMXMQJTA-ZETCQYMHSA-N -1 0 178.187 1.637 50 0 in-vitro ADAARM Cc1ccc(Cl)c(C(=O)[O-])n1 79006791 343585613 /nfs/dbraw/zinc/58/56/13/343585613.db2.gz XPCOXERJHDZKON-UHFFFAOYSA-N -1 0 171.583 1.742 50 0 in-vitro ADAARM Cc1ccc(Cl)c(N)c1C(=O)[O-] 78876429 343585686 /nfs/dbraw/zinc/58/56/86/343585686.db2.gz YUABVKAESFPLEF-UHFFFAOYSA-N -1 0 185.610 1.929 50 0 ADAARM O=C([O-])CC(=O)Cc1ccccc1F 79041227 343586300 /nfs/dbraw/zinc/58/63/00/343586300.db2.gz DHFRGCJSLOWUTM-UHFFFAOYSA-N -1 0 196.177 1.412 50 0 ADAARM CC(C)c1sc(N)nc1C(=O)[O-] 79124147 343587170 /nfs/dbraw/zinc/58/71/70/343587170.db2.gz OTIUHHMZMCCWCU-UHFFFAOYSA-N -1 0 186.236 1.547 50 0 in-vitro ADAARM CC1(C)CCc2[nH]nc(C(=O)[O-])c2C1 81558835 343593653 /nfs/dbraw/zinc/59/36/53/343593653.db2.gz ISMDTJILBJJLPA-UHFFFAOYSA-N -1 0 194.234 1.623 50 0 ADAARM Cc1cc(F)c(C(=O)[O-])c(F)c1 82046528 343595054 /nfs/dbraw/zinc/59/50/54/343595054.db2.gz NSHGGEJETYWOKY-UHFFFAOYSA-N -1 0 172.130 1.971 50 0 in-vitro ADAARM Cc1c(C(=O)[O-])ccnc1Cl 82046558 343595048 /nfs/dbraw/zinc/59/50/48/343595048.db2.gz JYVLCHBMNCMRBO-UHFFFAOYSA-N -1 0 171.583 1.742 50 0 ADAARM CC(F)(F)CC(=O)[O-] 82088685 343595547 /nfs/dbraw/zinc/59/55/47/343595547.db2.gz FFQIQSUQSSESSS-UHFFFAOYSA-N -1 0 124.086 1.116 50 0 in-vitro ADAARM CC1(C)CCC=C1C(=O)[O-] 82165111 343595940 /nfs/dbraw/zinc/59/59/40/343595940.db2.gz USPSEEUGTLAWOE-UHFFFAOYSA-N -1 0 140.182 1.817 50 0 in-vitro ADAARM Cc1cn2cc(C(=O)[O-])sc2n1 82164045 343596033 /nfs/dbraw/zinc/59/60/33/343596033.db2.gz XBACBWOUJFLVSU-UHFFFAOYSA-N -1 0 182.204 1.402 50 0 ADAARM Cc1cc(CC(=O)[O-])sn1 82320372 343599159 /nfs/dbraw/zinc/59/91/59/343599159.db2.gz AMYMJKXYQQPVKK-UHFFFAOYSA-N -1 0 157.194 1.079 50 0 ADAARM CC(C)Cn1cncc1C(=O)[O-] 82326573 343599183 /nfs/dbraw/zinc/59/91/83/343599183.db2.gz NCFQYUWCHHNTLA-UHFFFAOYSA-N -1 0 168.196 1.237 50 0 ADAARM Cc1nc2c(s1)CCC[C@H]2C(=O)[O-] 82385087 343599619 /nfs/dbraw/zinc/59/96/19/343599619.db2.gz VFRODOHJPWZONY-ZCFIWIBFSA-N -1 0 197.259 1.956 50 0 in-vitro ADAARM Cc1nc2c(s1)CCC[C@@H]2C(=O)[O-] 82385086 343599650 /nfs/dbraw/zinc/59/96/50/343599650.db2.gz VFRODOHJPWZONY-LURJTMIESA-N -1 0 197.259 1.956 50 0 in-vitro ADAARM CCNc1nc(CC(=O)[O-])cs1 82390037 343599964 /nfs/dbraw/zinc/59/99/64/343599964.db2.gz QDJKLCDUYNISMK-UHFFFAOYSA-N -1 0 186.236 1.202 50 0 ADAARM Cc1nc2c(s1)CC[C@H]2C(=O)[O-] 82394128 343600643 /nfs/dbraw/zinc/60/06/43/343600643.db2.gz LXTQNZVLBRIKML-RXMQYKEDSA-N -1 0 183.232 1.566 50 0 in-vitro ADAARM CC(C)c1cc(C(=O)[O-])cc(=O)[nH]1 82396154 343600775 /nfs/dbraw/zinc/60/07/75/343600775.db2.gz RWCQHNDCYHNDGW-UHFFFAOYSA-N -1 0 181.191 1.609 50 0 in-vitro ADAARM Cc1nc2c(s1)CC[C@@H]2C(=O)[O-] 82394126 343600817 /nfs/dbraw/zinc/60/08/17/343600817.db2.gz LXTQNZVLBRIKML-YFKPBYRVSA-N -1 0 183.232 1.566 50 0 in-vitro ADAARM CCc1cc(C(=O)[O-])cc(C)n1 82403562 343601208 /nfs/dbraw/zinc/60/12/08/343601208.db2.gz PFWSVUBVEHQQOK-UHFFFAOYSA-N -1 0 165.192 1.651 50 0 ADAARM Cc1cc(C=O)sc1C(=O)[O-] 82401107 343601238 /nfs/dbraw/zinc/60/12/38/343601238.db2.gz QPMBFNYRNRZMQN-UHFFFAOYSA-N -1 0 170.189 1.567 50 0 ADAARM Cc1cccc(C2(C(=O)[O-])CC2)n1 82398412 343601348 /nfs/dbraw/zinc/60/13/48/343601348.db2.gz URIQHKLFYYBLEP-UHFFFAOYSA-N -1 0 177.203 1.506 50 0 ADAARM Cc1cc(C(=O)[O-])c(F)cn1 82406836 343601738 /nfs/dbraw/zinc/60/17/38/343601738.db2.gz BSCAYVVPKICFFM-UHFFFAOYSA-N -1 0 155.128 1.227 50 0 ADAARM Cc1cc(C(=O)[O-])ns1 82409520 343602693 /nfs/dbraw/zinc/60/26/93/343602693.db2.gz QRHWGPSYZLZEMB-UHFFFAOYSA-N -1 0 143.167 1.150 50 0 in-vitro ADAARM Cc1ncsc1/C=C/C(=O)[O-] 82418895 343603117 /nfs/dbraw/zinc/60/31/17/343603117.db2.gz FMNDJJGIDWGPPY-NSCUHMNNSA-N -1 0 169.205 1.549 50 0 ADAARM CCc1[nH]ccc1C(=O)[O-] 82410561 343603263 /nfs/dbraw/zinc/60/32/63/343603263.db2.gz FMHIAUOYDVJJSH-UHFFFAOYSA-N -1 0 139.154 1.275 50 0 in-vitro ADAARM Cc1ncccc1CCC(=O)[O-] 82480628 343605009 /nfs/dbraw/zinc/60/50/09/343605009.db2.gz KDBNITMMYDMHGT-UHFFFAOYSA-N -1 0 165.192 1.407 50 0 in-vitro ADAARM Cc1nn2c(C)cccc2c1C(=O)[O-] 82530305 343605824 /nfs/dbraw/zinc/60/58/24/343605824.db2.gz WXKJDHVLAACWPF-UHFFFAOYSA-N -1 0 190.202 1.649 50 0 ADAARM Cc1csc(CCCC(=O)[O-])n1 82529887 343605843 /nfs/dbraw/zinc/60/58/43/343605843.db2.gz NWAALSZDAXHHCN-UHFFFAOYSA-N -1 0 185.248 1.859 50 0 in-vitro ADAARM Cc1cccc2c(C(=O)[O-])cnn12 82529373 343605913 /nfs/dbraw/zinc/60/59/13/343605913.db2.gz DKOIGMYINSXCJV-UHFFFAOYSA-N -1 0 176.175 1.341 50 0 ADAARM Cc1cc(C(=O)[O-])cn1C 82837336 343613411 /nfs/dbraw/zinc/61/34/11/343613411.db2.gz YFHWYDVJHRDYAP-UHFFFAOYSA-N -1 0 139.154 1.032 50 0 in-vitro ADAARM C[C@H](CC(=O)[O-])C1CCC1 82839044 343613589 /nfs/dbraw/zinc/61/35/89/343613589.db2.gz PRTZGMVAWPXGNA-ZCFIWIBFSA-N -1 0 142.198 1.897 50 0 ADAARM C[C@H](C(=O)[O-])c1nccs1 82845955 343613644 /nfs/dbraw/zinc/61/36/44/343613644.db2.gz HGPIZXJLSUAKDV-BYPYZUCNSA-N -1 0 157.194 1.331 50 0 ADAARM Cc1cc(C2(C(=O)[O-])CC2)on1 82852487 343613942 /nfs/dbraw/zinc/61/39/42/343613942.db2.gz IHAMPVALSBGFAB-UHFFFAOYSA-N -1 0 167.164 1.099 50 0 ADAARM Cc1cc(CC(=O)[O-])cc(C)n1 82851248 343613861 /nfs/dbraw/zinc/61/38/61/343613861.db2.gz UDZSKYLTWZYMSX-UHFFFAOYSA-N -1 0 165.192 1.326 50 0 ADAARM Cc1cncc(CCC(=O)[O-])c1 82851255 343613882 /nfs/dbraw/zinc/61/38/82/343613882.db2.gz XGXXQNPWMCFKOV-UHFFFAOYSA-N -1 0 165.192 1.407 50 0 in-vitro ADAARM Cc1csc([C@H](C)C(=O)[O-])n1 82855498 343614006 /nfs/dbraw/zinc/61/40/06/343614006.db2.gz NZFMOFBZGOYRGD-YFKPBYRVSA-N -1 0 171.221 1.640 50 0 in-vitro ADAARM Cc1cc(C)c(CC(=O)[O-])s1 82855076 343614164 /nfs/dbraw/zinc/61/41/64/343614164.db2.gz JHWOGQXJVAHIFI-UHFFFAOYSA-N -1 0 170.233 1.992 50 0 ADAARM Cc1csc([C@@H](C)C(=O)[O-])n1 82855497 343614189 /nfs/dbraw/zinc/61/41/89/343614189.db2.gz NZFMOFBZGOYRGD-RXMQYKEDSA-N -1 0 171.221 1.640 50 0 in-vitro ADAARM CN1CCc2ccc(C(=O)[O-])cc21 82869401 343614420 /nfs/dbraw/zinc/61/44/20/343614420.db2.gz LFRPPHGMTHMKPU-UHFFFAOYSA-N -1 0 177.203 1.377 50 0 in-vitro ADAARM CN1CCc2cccc(C(=O)[O-])c21 82869405 343614530 /nfs/dbraw/zinc/61/45/30/343614530.db2.gz PJFAEBNNBMCYHS-UHFFFAOYSA-N -1 0 177.203 1.377 50 0 ADAARM Cc1ccc(C2(C(=O)[O-])CC2)nc1 82869374 343614691 /nfs/dbraw/zinc/61/46/91/343614691.db2.gz LZPPKQSPNOZHJQ-UHFFFAOYSA-N -1 0 177.203 1.506 50 0 ADAARM Cc1cc(C(=O)[O-])c(N)c(Cl)n1 82879359 343614967 /nfs/dbraw/zinc/61/49/67/343614967.db2.gz VVQMHCJPACXIFX-UHFFFAOYSA-N -1 0 186.598 1.324 50 0 in-vitro ADAARM Cc1nn(C)c2ccc(C(=O)[O-])cc12 82882447 343615090 /nfs/dbraw/zinc/61/50/90/343615090.db2.gz WXWUVZHUFCCMGW-UHFFFAOYSA-N -1 0 190.202 1.580 50 0 ADAARM C[C@H](C(=O)[O-])c1cn2ccccc2n1 82885989 343615317 /nfs/dbraw/zinc/61/53/17/343615317.db2.gz SBLIWECNVKRHET-ZETCQYMHSA-N -1 0 190.202 1.522 50 0 ADAARM C[S@](=O)c1ccc(CC(=O)[O-])cc1 82990784 343615746 /nfs/dbraw/zinc/61/57/46/343615746.db2.gz CBUAZQVVFGAWMC-CYBMUJFWSA-N -1 0 198.243 1.051 50 0 in-vitro ADAARM C[C@H](CSC(F)F)C(=O)[O-] 83050833 343616402 /nfs/dbraw/zinc/61/64/02/343616402.db2.gz CVFNNXCEWFVNDT-GSVOUGTGSA-N -1 0 170.180 1.663 50 0 ADAARM CCc1ccc(CC(=O)[O-])nc1 83119852 343616609 /nfs/dbraw/zinc/61/66/09/343616609.db2.gz DJRLUSYHJSNOOD-UHFFFAOYSA-N -1 0 165.192 1.271 50 0 ADAARM C[C@H]1COc2ccc(C(=O)[O-])cc21 83256852 343617713 /nfs/dbraw/zinc/61/77/13/343617713.db2.gz QMXMIBODMIVZLU-LURJTMIESA-N -1 0 178.187 1.881 50 0 in-vitro ADAARM Cc1n[nH]c(C)c1[C@H](C)CC(=O)[O-] 83255293 343617845 /nfs/dbraw/zinc/61/78/45/343617845.db2.gz LIQQUKTZYMHVQM-RXMQYKEDSA-N -1 0 182.223 1.605 50 0 ADAARM Cc1ccc(C=O)cc1C(=O)[O-] 83269595 343618186 /nfs/dbraw/zinc/61/81/86/343618186.db2.gz MVVDVVGJOWHJMU-UHFFFAOYSA-N -1 0 164.160 1.506 50 0 in-vitro ADAARM CC[C@@]1(C(=O)[O-])C[C@@H]1F 83313324 343618253 /nfs/dbraw/zinc/61/82/53/343618253.db2.gz XUWLDAPAGCAOMG-UJURSFKZSA-N -1 0 132.134 1.209 50 0 ADAARM Cc1cccnc1C1(C(=O)[O-])CC1 83272631 343618447 /nfs/dbraw/zinc/61/84/47/343618447.db2.gz ONKZUEVCGRSCGM-UHFFFAOYSA-N -1 0 177.203 1.506 50 0 ADAARM CC[C@@]1(C(=O)[O-])C[C@H]1F 83313328 343618639 /nfs/dbraw/zinc/61/86/39/343618639.db2.gz XUWLDAPAGCAOMG-INEUFUBQSA-N -1 0 132.134 1.209 50 0 ADAARM CCSC1(C(=O)[O-])CC1 83484392 343620962 /nfs/dbraw/zinc/62/09/62/343620962.db2.gz JCUIHVDCEXBRMM-UHFFFAOYSA-N -1 0 146.211 1.357 50 0 in-vitro ADAARM C[C@]1(C(=O)[O-])CCc2ccccc21 83798360 343624081 /nfs/dbraw/zinc/62/40/81/343624081.db2.gz IJYVZCGPRUQYPX-NSHDSACASA-N -1 0 176.215 1.975 50 0 ADAARM CC(C)Oc1ccc(C(=O)[O-])nc1 83822553 343624545 /nfs/dbraw/zinc/62/45/45/343624545.db2.gz UMQXTTPXTATBGI-UHFFFAOYSA-N -1 0 181.191 1.567 50 0 in-vitro ADAARM Cc1cnccc1/C=C/C(=O)[O-] 83822785 343624709 /nfs/dbraw/zinc/62/47/09/343624709.db2.gz QGRZITAZKXBYKI-NSCUHMNNSA-N -1 0 163.176 1.488 50 0 ADAARM O=C([O-])c1ccnn1CC1CCC1 83839567 343625581 /nfs/dbraw/zinc/62/55/81/343625581.db2.gz BFRDIMSIOAGUSO-UHFFFAOYSA-N -1 0 180.207 1.381 50 0 in-vitro ADAARM Cc1nn(C(C)C)c(C)c1[O-] 83893160 343627369 /nfs/dbraw/zinc/62/73/69/343627369.db2.gz CRVAVBZCFKLSNJ-UHFFFAOYSA-N -1 0 154.213 1.786 50 0 ADAARM CC[C@](C)(Br)C(=O)[O-] 83964280 343628861 /nfs/dbraw/zinc/62/88/61/343628861.db2.gz QNNBTWOPPCYKOP-YFKPBYRVSA-N -1 0 181.029 1.635 50 0 ADAARM CC[C@@](C)(Br)C(=O)[O-] 83964281 343629103 /nfs/dbraw/zinc/62/91/03/343629103.db2.gz QNNBTWOPPCYKOP-RXMQYKEDSA-N -1 0 181.029 1.635 50 0 ADAARM CC(C)(C)N1CCC[C@H](C(=O)[O-])C1=O 83983855 343629296 /nfs/dbraw/zinc/62/92/96/343629296.db2.gz LKIONVRLBNWWGZ-ZETCQYMHSA-N -1 0 199.250 1.108 50 0 ADAARM CC(C)(C)N1CCC[C@@H](C(=O)[O-])C1=O 83983856 343629291 /nfs/dbraw/zinc/62/92/91/343629291.db2.gz LKIONVRLBNWWGZ-SSDOTTSWSA-N -1 0 199.250 1.108 50 0 ADAARM Cc1nc2ccnn2c(C)c1C(=O)[O-] 84019383 343629558 /nfs/dbraw/zinc/62/95/58/343629558.db2.gz CDQDQBOILOQEQG-UHFFFAOYSA-N -1 0 191.190 1.044 50 0 in-vitro ADAARM Cc1nc(CC2CC2)oc1C(=O)[O-] 84122705 343631016 /nfs/dbraw/zinc/63/10/16/343631016.db2.gz HSKDUEFPFDTNNT-UHFFFAOYSA-N -1 0 181.191 1.634 50 0 in-vitro ADAARM CC(C)[C@H]1OCCC[C@H]1C(=O)[O-] 84177433 343631500 /nfs/dbraw/zinc/63/15/00/343631500.db2.gz SNWATFVBWAQZGP-HTQZYQBOSA-N -1 0 172.224 1.522 50 0 in-vitro ADAARM CC(C)[C@@H]1OCCC[C@H]1C(=O)[O-] 84177434 343631573 /nfs/dbraw/zinc/63/15/73/343631573.db2.gz SNWATFVBWAQZGP-SFYZADRCSA-N -1 0 172.224 1.522 50 0 in-vitro ADAARM CC(C)[C@@H]1OCCC[C@@H]1C(=O)[O-] 84177436 343631726 /nfs/dbraw/zinc/63/17/26/343631726.db2.gz SNWATFVBWAQZGP-YUMQZZPRSA-N -1 0 172.224 1.522 50 0 in-vitro ADAARM CC(C)[C@H]1OCCC[C@@H]1C(=O)[O-] 84177435 343631793 /nfs/dbraw/zinc/63/17/93/343631793.db2.gz SNWATFVBWAQZGP-JGVFFNPUSA-N -1 0 172.224 1.522 50 0 in-vitro ADAARM Cc1nc(C(F)(F)F)c(C(=O)[O-])o1 84260788 343632934 /nfs/dbraw/zinc/63/29/34/343632934.db2.gz MUCHPEWZKWNIEW-UHFFFAOYSA-N -1 0 195.096 1.700 50 0 ADAARM Cc1nc(C(F)(F)F)oc1C(=O)[O-] 84262282 343633068 /nfs/dbraw/zinc/63/30/68/343633068.db2.gz ABMDYGGRGUSDEN-UHFFFAOYSA-N -1 0 195.096 1.700 50 0 in-vitro ADAARM CCc1[nH]c(C(=O)[O-])nc1Cl 84311363 343633574 /nfs/dbraw/zinc/63/35/74/343633574.db2.gz WBRFPIVOPOBICF-UHFFFAOYSA-N -1 0 174.587 1.324 50 0 ADAARM COc1cccn2ncc(C(=O)[O-])c12 84312717 343634195 /nfs/dbraw/zinc/63/41/95/343634195.db2.gz NGKLAWIJTZQXRV-UHFFFAOYSA-N -1 0 192.174 1.041 50 0 in-vitro ADAARM Cc1ccc(CCC(=O)[O-])cc1O 84446118 343636889 /nfs/dbraw/zinc/63/68/89/343636889.db2.gz YUAHOXOOEVYDTA-UHFFFAOYSA-N -1 0 180.203 1.718 50 0 ADAARM Cc1c(C(=O)[O-])ccn1C1CC1 84427910 343636900 /nfs/dbraw/zinc/63/69/00/343636900.db2.gz UCYRZTFPIWDEEI-UHFFFAOYSA-N -1 0 165.192 1.830 50 0 ADAARM CC1(C)[C@H]2CC[C@]1(C)C(=O)[C@H]2C(=O)[O-] 84952594 343638449 /nfs/dbraw/zinc/63/84/49/343638449.db2.gz XNMVAVGXJZFTEH-OKTBNZSVSA-N -1 0 196.246 1.712 50 0 in-vitro ADAARM CC(C)[C@H]1OCC[C@@H]1C(=O)[O-] 85137513 343639832 /nfs/dbraw/zinc/63/98/32/343639832.db2.gz UPQVLGYJZWGVBV-NKWVEPMBSA-N -1 0 158.197 1.132 50 0 in-vitro ADAARM CC(C)[C@H]1OCC[C@H]1C(=O)[O-] 85137511 343640114 /nfs/dbraw/zinc/64/01/14/343640114.db2.gz UPQVLGYJZWGVBV-RNFRBKRXSA-N -1 0 158.197 1.132 50 0 in-vitro ADAARM CC(C)[C@@H]1OCC[C@@H]1C(=O)[O-] 85137514 343640122 /nfs/dbraw/zinc/64/01/22/343640122.db2.gz UPQVLGYJZWGVBV-BQBZGAKWSA-N -1 0 158.197 1.132 50 0 in-vitro ADAARM CC(C)[C@@H]1OCC[C@H]1C(=O)[O-] 85137512 343640132 /nfs/dbraw/zinc/64/01/32/343640132.db2.gz UPQVLGYJZWGVBV-RQJHMYQMSA-N -1 0 158.197 1.132 50 0 in-vitro ADAARM Cc1cncc(F)c1C(=O)[O-] 85217636 343641290 /nfs/dbraw/zinc/64/12/90/343641290.db2.gz MTFOBDOIKWBSQO-UHFFFAOYSA-N -1 0 155.128 1.227 50 0 ADAARM CCCCOCC1(C(=O)[O-])CC1 85390282 343642678 /nfs/dbraw/zinc/64/26/78/343642678.db2.gz NJSHKJMEFQMVCG-UHFFFAOYSA-N -1 0 172.224 1.668 50 0 ADAARM C[C@H](c1ccccc1F)[C@@H](O)C(=O)[O-] 85446319 343644000 /nfs/dbraw/zinc/64/40/00/343644000.db2.gz OCIAOSDNXJPIPE-HZGVNTEJSA-N -1 0 198.193 1.375 50 0 ADAARM C[C@@H](c1ccccc1F)[C@@H](O)C(=O)[O-] 85446316 343644106 /nfs/dbraw/zinc/64/41/06/343644106.db2.gz OCIAOSDNXJPIPE-IMTBSYHQSA-N -1 0 198.193 1.375 50 0 ADAARM CC[C@H]1OCCC[C@H]1C(=O)[O-] 86245479 343650971 /nfs/dbraw/zinc/65/09/71/343650971.db2.gz JYHKRFNNNRNQIV-RNFRBKRXSA-N -1 0 158.197 1.276 50 0 in-vitro ADAARM CC[C@@H]1OCCC[C@@H]1C(=O)[O-] 86245482 343651017 /nfs/dbraw/zinc/65/10/17/343651017.db2.gz JYHKRFNNNRNQIV-BQBZGAKWSA-N -1 0 158.197 1.276 50 0 in-vitro ADAARM CC[C@H]1OCCC[C@@H]1C(=O)[O-] 86245481 343651079 /nfs/dbraw/zinc/65/10/79/343651079.db2.gz JYHKRFNNNRNQIV-NKWVEPMBSA-N -1 0 158.197 1.276 50 0 in-vitro ADAARM O=C([O-])C1(CC(F)F)CCC1 86350235 343651396 /nfs/dbraw/zinc/65/13/96/343651396.db2.gz YVDNLJJRPYJSCF-UHFFFAOYSA-N -1 0 164.151 1.897 50 0 ADAARM CC[C@@H](CC(F)F)C(=O)[O-] 86338853 343651464 /nfs/dbraw/zinc/65/14/64/343651464.db2.gz VMSVKYPZWCYAEQ-BYPYZUCNSA-N -1 0 152.140 1.752 50 0 ADAARM CC[C@H](CC(F)F)C(=O)[O-] 86338855 343651547 /nfs/dbraw/zinc/65/15/47/343651547.db2.gz VMSVKYPZWCYAEQ-SCSAIBSYSA-N -1 0 152.140 1.752 50 0 ADAARM O=C([O-])C(F)=C1CCC1 86717088 343653858 /nfs/dbraw/zinc/65/38/58/343653858.db2.gz SVHIKMGQQJWKHG-UHFFFAOYSA-N -1 0 130.118 1.479 50 0 ADAARM O=C([O-])C1(Cc2ccc(O)cc2)CC1 87179238 343658227 /nfs/dbraw/zinc/65/82/27/343658227.db2.gz OQMKXJVNYKABFC-UHFFFAOYSA-N -1 0 192.214 1.800 50 0 ADAARM Cc1cc(F)c(CC(=O)[O-])cc1F 87207068 343658484 /nfs/dbraw/zinc/65/84/84/343658484.db2.gz LRFVKQDMWWDUPG-UHFFFAOYSA-N -1 0 186.157 1.900 50 0 ADAARM CC(C)Oc1ccncc1C(=O)[O-] 88109073 343667910 /nfs/dbraw/zinc/66/79/10/343667910.db2.gz QJBSBDXRVMQICX-UHFFFAOYSA-N -1 0 181.191 1.567 50 0 ADAARM O=C([O-])[C@H](F)C1CCC1 88157889 343668211 /nfs/dbraw/zinc/66/82/11/343668211.db2.gz XKGQKFCBGVZWMG-RXMQYKEDSA-N -1 0 132.134 1.209 50 0 ADAARM O=C([O-])[C@@H](F)C1CCC1 88157888 343668228 /nfs/dbraw/zinc/66/82/28/343668228.db2.gz XKGQKFCBGVZWMG-YFKPBYRVSA-N -1 0 132.134 1.209 50 0 ADAARM O=C([O-])[C@H](F)C1CCCCC1 88157953 343668232 /nfs/dbraw/zinc/66/82/32/343668232.db2.gz IAJABJAETVLSRE-SSDOTTSWSA-N -1 0 160.188 1.989 50 0 ADAARM O=C([O-])[C@H](F)CC1CCC1 88157901 343668268 /nfs/dbraw/zinc/66/82/68/343668268.db2.gz UXNHEWYHMNASJU-ZCFIWIBFSA-N -1 0 146.161 1.599 50 0 ADAARM O=C([O-])[C@H](F)C1CCCC1 88157833 343668428 /nfs/dbraw/zinc/66/84/28/343668428.db2.gz YAVQIHQJYSZZQJ-ZCFIWIBFSA-N -1 0 146.161 1.599 50 0 ADAARM O=C([O-])[C@@H](F)CC1CCC1 88157900 343668433 /nfs/dbraw/zinc/66/84/33/343668433.db2.gz UXNHEWYHMNASJU-LURJTMIESA-N -1 0 146.161 1.599 50 0 ADAARM O=C([O-])[C@H](F)CC1CC1 88157359 343668459 /nfs/dbraw/zinc/66/84/59/343668459.db2.gz QNEMHYRUIHKRJB-RXMQYKEDSA-N -1 0 132.134 1.209 50 0 ADAARM O=C([O-])[C@@H](F)CC1CC1 88157358 343668469 /nfs/dbraw/zinc/66/84/69/343668469.db2.gz QNEMHYRUIHKRJB-YFKPBYRVSA-N -1 0 132.134 1.209 50 0 ADAARM O=C([O-])[C@@H](F)CC1CCCC1 88157608 343668473 /nfs/dbraw/zinc/66/84/73/343668473.db2.gz SRTRWKBSNUQMLB-ZETCQYMHSA-N -1 0 160.188 1.989 50 0 ADAARM O=C([O-])[C@@H](F)C1CCCC1 88157832 343668477 /nfs/dbraw/zinc/66/84/77/343668477.db2.gz YAVQIHQJYSZZQJ-LURJTMIESA-N -1 0 146.161 1.599 50 0 ADAARM O=C([O-])[C@@H](F)C1CCCCC1 88157952 343668487 /nfs/dbraw/zinc/66/84/87/343668487.db2.gz IAJABJAETVLSRE-ZETCQYMHSA-N -1 0 160.188 1.989 50 0 ADAARM Cc1cc(Cl)nc(C(=O)[O-])c1N 88189949 343668644 /nfs/dbraw/zinc/66/86/44/343668644.db2.gz UPAKKZSHZTWQKK-UHFFFAOYSA-N -1 0 186.598 1.324 50 0 ADAARM Cc1cnc(Cl)cc1C(=O)[O-] 88189840 343668989 /nfs/dbraw/zinc/66/89/89/343668989.db2.gz RFDAKGNAGCNTEI-UHFFFAOYSA-N -1 0 171.583 1.742 50 0 in-vitro ADAARM Cc1cncc(C(=O)[O-])c1Cl 88613844 343671778 /nfs/dbraw/zinc/67/17/78/343671778.db2.gz VLTQRNNEGLICJH-UHFFFAOYSA-N -1 0 171.583 1.742 50 0 ADAARM Cc1ccc2n[nH]cc2c1C(=O)[O-] 89196431 343672157 /nfs/dbraw/zinc/67/21/57/343672157.db2.gz BSZNJJXTCSVIAT-UHFFFAOYSA-N -1 0 176.175 1.570 50 0 ADAARM Cc1c(N)ccc(C(=O)[O-])c1F 90686130 343676078 /nfs/dbraw/zinc/67/60/78/343676078.db2.gz ODKRCZFHARCFGI-UHFFFAOYSA-N -1 0 169.155 1.415 50 0 ADAARM CC1(CC(=O)[O-])CCOCC1 90694085 343676335 /nfs/dbraw/zinc/67/63/35/343676335.db2.gz FWACHPKPHQQULO-UHFFFAOYSA-N -1 0 158.197 1.278 50 0 ADAARM Cc1cc(C(=O)[O-])c(N)cc1F 90685817 343676441 /nfs/dbraw/zinc/67/64/41/343676441.db2.gz CQITUOSOSGFGOS-UHFFFAOYSA-N -1 0 169.155 1.415 50 0 in-vitro ADAARM Cc1ccc2nc(C(=O)[O-])c(C)n2c1 91297014 343676909 /nfs/dbraw/zinc/67/69/09/343676909.db2.gz FCAKFFOHEXKACL-UHFFFAOYSA-N -1 0 190.202 1.649 50 0 in-vitro ADAARM Cc1ccc(C(=O)[O-])nc1F 91301452 343676923 /nfs/dbraw/zinc/67/69/23/343676923.db2.gz GXZVDBKRRFNZSN-UHFFFAOYSA-N -1 0 155.128 1.227 50 0 ADAARM CC1(C)CCc2c(C(=O)[O-])n[nH]c2C1 91366520 343677862 /nfs/dbraw/zinc/67/78/62/343677862.db2.gz OMXGCIRFKLMDNE-UHFFFAOYSA-N -1 0 194.234 1.623 50 0 in-vitro ADAARM CC(C)c1cc(C(=O)[O-])c(O)cc1O 91692978 343677902 /nfs/dbraw/zinc/67/79/02/343677902.db2.gz JAMMFVLHQOLNOP-UHFFFAOYSA-N -1 0 196.202 1.919 50 0 ADAARM Cc1nc2ccc([O-])cc2c(=O)o1 91692787 343678158 /nfs/dbraw/zinc/67/81/58/343678158.db2.gz NUTQQQZGXDLLMH-UHFFFAOYSA-N -1 0 177.159 1.202 50 0 in-vitro ADAARM Cc1cc(C(=O)[O-])nn1[C@@H](C)C1CC1 95218205 343682368 /nfs/dbraw/zinc/68/23/68/343682368.db2.gz DHYDNNBBTZBCNI-ZETCQYMHSA-N -1 0 194.234 1.861 50 0 in-vitro ADAARM Cc1cc(C(=O)[O-])nn1[C@H](C)C1CC1 95218207 343682377 /nfs/dbraw/zinc/68/23/77/343682377.db2.gz DHYDNNBBTZBCNI-SSDOTTSWSA-N -1 0 194.234 1.861 50 0 in-vitro ADAARM Cc1cc(C(=O)[O-])n2ncc(C)c2n1 95098633 343682472 /nfs/dbraw/zinc/68/24/72/343682472.db2.gz ORTJJHRRGGVNMN-UHFFFAOYSA-N -1 0 191.190 1.044 50 0 ADAARM Cc1cc(C(=O)[O-])ccc1C=O 95217921 343682640 /nfs/dbraw/zinc/68/26/40/343682640.db2.gz BYZMBPUNGJVBBA-UHFFFAOYSA-N -1 0 164.160 1.506 50 0 ADAARM CC[C@H](C)n1nc(C(=O)[O-])cc1C 95218203 343682692 /nfs/dbraw/zinc/68/26/92/343682692.db2.gz IQPMPJCZZSUXLA-LURJTMIESA-N -1 0 182.223 1.861 50 0 ADAARM Cc1ccc(F)cc1C(=O)C(=O)[O-] 95348004 343683065 /nfs/dbraw/zinc/68/30/65/343683065.db2.gz LRZITPKJNUMTPM-UHFFFAOYSA-N -1 0 182.150 1.401 50 0 in-vitro ADAARM Cc1cccnc1/C=C/C(=O)[O-] 95348073 343683351 /nfs/dbraw/zinc/68/33/51/343683351.db2.gz BTBTVPAYRMOTBK-SNAWJCMRSA-N -1 0 163.176 1.488 50 0 in-vitro ADAARM Cc1cc(C(=O)[O-])cc(C)c1C=O 95496300 343683755 /nfs/dbraw/zinc/68/37/55/343683755.db2.gz VJSOYWONAPNDHC-UHFFFAOYSA-N -1 0 178.187 1.814 50 0 in-vitro ADAARM CC1(c2ccc(C(=O)[O-])cc2)COC1 95635386 343684887 /nfs/dbraw/zinc/68/48/87/343684887.db2.gz BLUZXLDFYTYRSO-UHFFFAOYSA-N -1 0 192.214 1.673 50 0 in-vitro ADAARM Cc1ccc(N)c(C(=O)[O-])c1Cl 95635107 343685058 /nfs/dbraw/zinc/68/50/58/343685058.db2.gz LXMMULQDXBPFGB-UHFFFAOYSA-N -1 0 185.610 1.929 50 0 in-vitro ADAARM Cc1cc(C)c(C(=O)[O-])cc1C=O 95643098 343685422 /nfs/dbraw/zinc/68/54/22/343685422.db2.gz GJPWSEGIQWGQOB-UHFFFAOYSA-N -1 0 178.187 1.814 50 0 ADAARM Cc1c2ccc(C(=O)[O-])cc2nn1C 95707677 343685924 /nfs/dbraw/zinc/68/59/24/343685924.db2.gz LPCBXSICRRCTAU-UHFFFAOYSA-N -1 0 190.202 1.580 50 0 in-vitro ADAARM Cc1cnc(C(=O)[O-])c(F)c1 95708223 343685959 /nfs/dbraw/zinc/68/59/59/343685959.db2.gz WGICXIREDXATIL-UHFFFAOYSA-N -1 0 155.128 1.227 50 0 in-vitro ADAARM Cc1c2cc(C(=O)[O-])ccc2nn1C 95707571 343686036 /nfs/dbraw/zinc/68/60/36/343686036.db2.gz SCRFWXTZHPULSS-UHFFFAOYSA-N -1 0 190.202 1.580 50 0 ADAARM Cc1cnc(C(=O)[O-])cc1C 95761022 343687403 /nfs/dbraw/zinc/68/74/03/343687403.db2.gz BWRKTZNPOWQFRQ-UHFFFAOYSA-N -1 0 151.165 1.397 50 0 ADAARM Cc1cc(Cl)cc(N)c1C(=O)[O-] 95828983 343688031 /nfs/dbraw/zinc/68/80/31/343688031.db2.gz AIPNIMNDVSPACA-UHFFFAOYSA-N -1 0 185.610 1.929 50 0 in-vitro ADAARM CCc1ccc(C(=O)[O-])c(C)n1 95829323 343688093 /nfs/dbraw/zinc/68/80/93/343688093.db2.gz DMYKCTLRXVBYJP-UHFFFAOYSA-N -1 0 165.192 1.651 50 0 in-vitro ADAARM Cc1cc(C(=O)[O-])c(C)nc1C 95829483 343688124 /nfs/dbraw/zinc/68/81/24/343688124.db2.gz ILJQBLMFUBRXRX-UHFFFAOYSA-N -1 0 165.192 1.705 50 0 ADAARM CCc1nnc(C)cc1C(=O)[O-] 95829298 343688164 /nfs/dbraw/zinc/68/81/64/343688164.db2.gz XBZLFTAWIFTHNC-UHFFFAOYSA-N -1 0 166.180 1.046 50 0 in-vitro ADAARM Cc1c[nH]c2nc(C(=O)[O-])cc-2c1 95830280 343688285 /nfs/dbraw/zinc/68/82/85/343688285.db2.gz MLSMBSUFCMOUBM-UHFFFAOYSA-N -1 0 176.175 1.570 50 0 in-vitro ADAARM Cc1ccc2c(C(=O)[O-])c[nH]c2n1 95896282 343689119 /nfs/dbraw/zinc/68/91/19/343689119.db2.gz QDLZITJKHXRFDU-UHFFFAOYSA-N -1 0 176.175 1.570 50 0 in-vitro ADAARM Cc1cc2cc(C(=O)[O-])[nH]c2cn1 95919915 343689610 /nfs/dbraw/zinc/68/96/10/343689610.db2.gz NBCQHRXBLPIFNR-UHFFFAOYSA-N -1 0 176.175 1.570 50 0 in-vitro ADAARM CCC1OCC(CC)(C(=O)[O-])CO1 95919634 343689736 /nfs/dbraw/zinc/68/97/36/343689736.db2.gz RXWLQOIBFCYJQC-UHFFFAOYSA-N -1 0 188.223 1.250 50 0 ADAARM Cc1c(C(=O)[O-])nc2ccccn12 95920053 343690218 /nfs/dbraw/zinc/69/02/18/343690218.db2.gz ICTPQPHRSOIPGU-UHFFFAOYSA-N -1 0 176.175 1.341 50 0 in-vitro ADAARM CC1(CCC(=O)[O-])N=N1 96031780 343693407 /nfs/dbraw/zinc/69/34/07/343693407.db2.gz DSOGRJSLWCABBW-UHFFFAOYSA-N -1 0 128.131 1.033 50 0 in-vitro ADAARM C[S@](=O)c1ccccc1CC(=O)[O-] 96034587 343694573 /nfs/dbraw/zinc/69/45/73/343694573.db2.gz SDVMHTJFIXENIU-CYBMUJFWSA-N -1 0 198.243 1.051 50 0 in-vitro ADAARM CCC1=C(C(=O)[O-])CCCO1 96301148 343695653 /nfs/dbraw/zinc/69/56/53/343695653.db2.gz ZYTARHXIOFZCHV-UHFFFAOYSA-N -1 0 156.181 1.546 50 0 in-vitro ADAARM Cc1nn(C)c(C)c1CCCC(=O)[O-] 96511703 343697958 /nfs/dbraw/zinc/69/79/58/343697958.db2.gz OUXLLJYZDSMRDZ-UHFFFAOYSA-N -1 0 196.250 1.444 50 0 ADAARM Cc1cnc2nc(C)c(C(=O)[O-])n2c1 97447442 343701923 /nfs/dbraw/zinc/70/19/23/343701923.db2.gz FXQXVFFEGMKBJD-UHFFFAOYSA-N -1 0 191.190 1.044 50 0 ADAARM Cc1cn2cc(C(=O)[O-])ccc2n1 97840700 343703581 /nfs/dbraw/zinc/70/35/81/343703581.db2.gz NBYAZKTYJOAYDZ-UHFFFAOYSA-N -1 0 176.175 1.341 50 0 in-vitro ADAARM CC/C=C(\CC)[P@@](=O)([O-])O 98074328 343704746 /nfs/dbraw/zinc/70/47/46/343704746.db2.gz JSBJJJZRGVBXTJ-AATRIKPKSA-N -1 0 164.141 1.868 50 0 ADAARM C[C@H]1Cc2c[nH]nc2[C@@H](C(=O)[O-])C1 98096556 343705355 /nfs/dbraw/zinc/70/53/55/343705355.db2.gz DSTIDLFYXZXZTM-FSPLSTOPSA-N -1 0 180.207 1.160 50 0 in-vitro ADAARM C[C@H]1Cc2c[nH]nc2[C@H](C(=O)[O-])C1 98096554 343705575 /nfs/dbraw/zinc/70/55/75/343705575.db2.gz DSTIDLFYXZXZTM-CAHLUQPWSA-N -1 0 180.207 1.160 50 0 in-vitro ADAARM Cn1[n-]c(C2CCCC2)cc1=O 98209834 343707075 /nfs/dbraw/zinc/70/70/75/343707075.db2.gz BVTGKQZNXTYHFY-UHFFFAOYSA-N -1 0 166.224 1.395 50 0 in-vitro ADAARM Cc1ccc2ncn(CC(=O)[O-])c2c1 98209794 343707133 /nfs/dbraw/zinc/70/71/33/343707133.db2.gz WHDLPRXNUHRDFX-UHFFFAOYSA-N -1 0 190.202 1.429 50 0 in-vitro ADAARM CC(C)Cn1ccc(C(=O)[O-])cc1=O 98214089 343707762 /nfs/dbraw/zinc/70/77/62/343707762.db2.gz APFUPMUUCNGATQ-UHFFFAOYSA-N -1 0 195.218 1.203 50 0 ADAARM CCC1(CC(=O)[O-])CCOCC1 98213976 343707766 /nfs/dbraw/zinc/70/77/66/343707766.db2.gz RLCBBLMWDAUQQL-UHFFFAOYSA-N -1 0 172.224 1.668 50 0 ADAARM CC(C)n1ccc(C(=O)[O-])cc1=O 98214088 343707769 /nfs/dbraw/zinc/70/77/69/343707769.db2.gz FRMULVSYTSBJHX-UHFFFAOYSA-N -1 0 181.191 1.127 50 0 ADAARM CC1(C)CC(=O)C=C([O-])C1 100008249 343708362 /nfs/dbraw/zinc/70/83/62/343708362.db2.gz BADXJIPKFRBFOT-UHFFFAOYSA-N -1 0 140.182 1.335 50 0 in-vitro ADAARM CC1(C)C[C@H](C(=O)[O-])C(C)(C)N1O 100027813 343709328 /nfs/dbraw/zinc/70/93/28/343709328.db2.gz GEPIUTWNBHBHIO-ZCFIWIBFSA-N -1 0 186.231 1.296 50 0 ADAARM O=C1C=C([O-])CC2(CC2)C1 100038431 343709513 /nfs/dbraw/zinc/70/95/13/343709513.db2.gz ILINANKAWQCKOG-UHFFFAOYSA-N -1 0 138.166 1.089 50 0 in-vitro ADAARM Cc1c([O-])c2ccccc2oc1=O 100045999 343709555 /nfs/dbraw/zinc/70/95/55/343709555.db2.gz RBZSTMCKGZFSOH-UHFFFAOYSA-N -1 0 176.171 1.807 50 0 biogenic ADAARM C[C@H]1C[C@@H](C(=O)[O-])C1 100060803 343710170 /nfs/dbraw/zinc/71/01/70/343710170.db2.gz ZLXHOVJKNATDMT-URHBZAFASA-N -1 0 114.144 1.117 50 0 ADAARM Cc1cc(=O)n(-c2ccccn2)[n-]1 100139155 343711762 /nfs/dbraw/zinc/71/17/62/343711762.db2.gz UYJSZZFTYQECBI-UHFFFAOYSA-N -1 0 175.191 1.281 50 0 ADAARM Cc1cc(=O)n(Cc2ccccc2)[n-]1 100242126 343713546 /nfs/dbraw/zinc/71/35/46/343713546.db2.gz FQSMUDOPPUNPDW-UHFFFAOYSA-N -1 0 188.230 1.945 50 0 ADAARM Cc1cc(=O)n(C(C)(C)C)[n-]1 100251218 343714222 /nfs/dbraw/zinc/71/42/22/343714222.db2.gz VMHVYIKYDXQZGR-UHFFFAOYSA-N -1 0 154.213 1.393 50 0 in-vitro ADAARM Cc1cc(=O)n2[n-]c(C)cc2n1 100314541 343715456 /nfs/dbraw/zinc/71/54/56/343715456.db2.gz TYMREJTVWXQVHG-UHFFFAOYSA-N -1 0 163.180 1.052 50 0 ADAARM COc1ccccc1C([O-])=CC(C)=O 100348545 343715674 /nfs/dbraw/zinc/71/56/74/343715674.db2.gz PJLODCSPQGTOTJ-UHFFFAOYSA-N -1 0 192.214 1.857 50 0 in-vitro ADAARM Cc1cc(=O)n(-c2ccccc2F)[n-]1 100406976 343716439 /nfs/dbraw/zinc/71/64/39/343716439.db2.gz HPZVFVKXBQLABG-UHFFFAOYSA-N -1 0 192.193 1.938 50 0 ADAARM Cc1cc(=O)n(C(C)(C)C)[n-]1 100618056 343718962 /nfs/dbraw/zinc/71/89/62/343718962.db2.gz NNJLDGRQJJCNAA-UHFFFAOYSA-N -1 0 154.213 1.652 50 0 ADAARM CCc1c(C)nc2cc(C)[n-]n2c1=O 100642348 343719238 /nfs/dbraw/zinc/71/92/38/343719238.db2.gz IJSTVXZSKHWPMA-UHFFFAOYSA-N -1 0 191.234 1.614 50 0 ADAARM Cc1cc2nc(C)c(C)c(=O)n2[n-]1 100921616 343721148 /nfs/dbraw/zinc/72/11/48/343721148.db2.gz VXBNFHDLAYFRHA-UHFFFAOYSA-N -1 0 177.207 1.360 50 0 ADAARM CCC(=O)c1c([O-])oc(C)cc1=O 100953939 343721298 /nfs/dbraw/zinc/72/12/98/343721298.db2.gz FAWZRQXZYFUEKB-UHFFFAOYSA-N -1 0 182.175 1.247 50 0 ADAARM CNC(=O)C=C([O-])c1ccccc1 101007491 343721599 /nfs/dbraw/zinc/72/15/99/343721599.db2.gz FWELDKUNEDSJRL-VQHVLOKHSA-N -1 0 177.203 1.332 50 0 ADAARM C[C@H]1[C@H](C)C[C@@H](C(=O)[O-])[C@@H]1C 101131626 343722598 /nfs/dbraw/zinc/72/25/98/343722598.db2.gz OIYJXFRCEZUBTG-ULAWRXDQSA-N -1 0 156.225 1.999 50 0 ADAARM O=Cc1c[nH]c2cncc(C(=O)[O-])c12 101200874 343723117 /nfs/dbraw/zinc/72/31/17/343723117.db2.gz CXGFFXIDPOSHGE-UHFFFAOYSA-N -1 0 190.158 1.074 50 0 in-vitro ADAARM CC[C@@H]1C(=O)CC[C@H](C(=O)[O-])[C@@H]1C 101369206 343723537 /nfs/dbraw/zinc/72/35/37/343723537.db2.gz DQRYHACIWBOXLC-CSMHCCOUSA-N -1 0 184.235 1.712 50 0 ADAARM Cc1cc2nc(C)c(Cl)c(=O)n2[n-]1 101572313 343724030 /nfs/dbraw/zinc/72/40/30/343724030.db2.gz BMSSCVQLGKAMRH-UHFFFAOYSA-N -1 0 197.625 1.293 50 0 ADAARM CCc1cc(=O)n2[n-]c(C)cc2n1 102595314 343726267 /nfs/dbraw/zinc/72/62/67/343726267.db2.gz MALCPFNFBQYJIQ-UHFFFAOYSA-N -1 0 177.207 1.306 50 0 ADAARM Cc1cc2nc3c(c(=O)n2[n-]1)CCC3 102802569 343726314 /nfs/dbraw/zinc/72/63/14/343726314.db2.gz ZNLAHULGNSITJZ-UHFFFAOYSA-N -1 0 189.218 1.232 50 0 ADAARM CC[C@]1(O)C[C@@](C)(C(=O)[O-])C1 103536596 343726903 /nfs/dbraw/zinc/72/69/03/343726903.db2.gz UETHDRUFABRJDR-OCAPTIKFSA-N -1 0 158.197 1.012 50 0 ADAARM Nc1cccc2[nH]cc(C(=O)[O-])c12 104395759 343731634 /nfs/dbraw/zinc/73/16/34/343731634.db2.gz QPDGZZOFNGYZEM-UHFFFAOYSA-N -1 0 176.175 1.448 50 0 in-vitro ADAARM CCc1cc(C(=O)[O-])c(C)o1 104462822 343731777 /nfs/dbraw/zinc/73/17/77/343731777.db2.gz SDFNMLBCKQSQFN-UHFFFAOYSA-N -1 0 154.165 1.849 50 0 ADAARM Cn1[n-]c(-c2ccccc2F)cc1=O 104522154 343732570 /nfs/dbraw/zinc/73/25/70/343732570.db2.gz VSHYJUQMZDFLEE-UHFFFAOYSA-N -1 0 192.193 1.392 50 0 ADAARM CC1(CCCC(=O)[O-])N=N1 104705090 343735152 /nfs/dbraw/zinc/73/51/52/343735152.db2.gz GTNAKSVTKFGFQV-UHFFFAOYSA-N -1 0 142.158 1.423 50 0 in-vitro ADAARM CC(C)CC[C@@H](F)C(=O)[O-] 104698755 343735280 /nfs/dbraw/zinc/73/52/80/343735280.db2.gz ODIHSKPVAUZUKP-ZCFIWIBFSA-N -1 0 148.177 1.845 50 0 ADAARM CC(C)CC[C@H](F)C(=O)[O-] 104698753 343735330 /nfs/dbraw/zinc/73/53/30/343735330.db2.gz ODIHSKPVAUZUKP-LURJTMIESA-N -1 0 148.177 1.845 50 0 ADAARM Cc1cccc(C=O)c1C(=O)[O-] 104684686 343735345 /nfs/dbraw/zinc/73/53/45/343735345.db2.gz QCEQRNBCDJKUMU-UHFFFAOYSA-N -1 0 164.160 1.506 50 0 ADAARM Cc1coc(C(=O)[O-])c1C 104730395 343735854 /nfs/dbraw/zinc/73/58/54/343735854.db2.gz RGXGGXHUHMONMJ-UHFFFAOYSA-N -1 0 140.138 1.595 50 0 in-vitro ADAARM O=C([O-])c1ccc2c(n1)CCC2 107120190 343741358 /nfs/dbraw/zinc/74/13/58/343741358.db2.gz FEUPVWGCNFKFLK-UHFFFAOYSA-N -1 0 163.176 1.269 50 0 ADAARM C[C@H]1CCn2ncc(C(=O)[O-])c2C1 107127355 343742388 /nfs/dbraw/zinc/74/23/88/343742388.db2.gz DOQYIHDXXZIGCV-LURJTMIESA-N -1 0 180.207 1.164 50 0 ADAARM Cc1cccn2nc(C(=O)[O-])cc12 107125325 343742403 /nfs/dbraw/zinc/74/24/03/343742403.db2.gz DYKULYAUGGINBQ-UHFFFAOYSA-N -1 0 176.175 1.341 50 0 ADAARM O=C([O-])c1cccc2sncc12 107126692 343742416 /nfs/dbraw/zinc/74/24/16/343742416.db2.gz XSWJXMIWKAYUKN-UHFFFAOYSA-N -1 0 179.200 1.995 50 0 ADAARM Cc1n[nH]c2c(C(=O)[O-])cccc12 107125313 343742495 /nfs/dbraw/zinc/74/24/95/343742495.db2.gz DRAQPPGTKCREIS-UHFFFAOYSA-N -1 0 176.175 1.570 50 0 ADAARM CCOC1CCC(C(=O)[O-])CC1 107163759 343745727 /nfs/dbraw/zinc/74/57/27/343745727.db2.gz FAPLLKWIEFADCF-UHFFFAOYSA-N -1 0 172.224 1.666 50 0 ADAARM CCn1ccc(C(=O)[O-])c1C 108236041 343750759 /nfs/dbraw/zinc/75/07/59/343750759.db2.gz HNRQYYDXOAZYMG-UHFFFAOYSA-N -1 0 153.181 1.515 50 0 ADAARM Cc1[nH]c2ncccc2c1C(=O)[O-] 108265897 343750835 /nfs/dbraw/zinc/75/08/35/343750835.db2.gz GLFUOZIJJSLQTD-UHFFFAOYSA-N -1 0 176.175 1.570 50 0 ADAARM C[C@](F)(C(=O)[O-])c1ccccn1 108287754 343751759 /nfs/dbraw/zinc/75/17/59/343751759.db2.gz ROJZXQCTBKAYCU-MRVPVSSYSA-N -1 0 169.155 1.351 50 0 ADAARM O=C([O-])C[C@@H]1Cc2ccc(O)cc2O1 108373709 343752903 /nfs/dbraw/zinc/75/29/03/343752903.db2.gz HRUHFEQNMWANCD-QMMMGPOBSA-N -1 0 194.186 1.170 50 0 ADAARM O=C([O-])C[C@H]1Cc2ccc(O)cc2O1 108373711 343752960 /nfs/dbraw/zinc/75/29/60/343752960.db2.gz HRUHFEQNMWANCD-MRVPVSSYSA-N -1 0 194.186 1.170 50 0 ADAARM Cc1ccnc(C(C)(C)C(=O)[O-])c1 113189699 343757252 /nfs/dbraw/zinc/75/72/52/343757252.db2.gz CLVIVANVHDUWCV-UHFFFAOYSA-N -1 0 179.219 1.752 50 0 ADAARM O=c1cccc2cn[n-]cc1-2 113463181 343758863 /nfs/dbraw/zinc/75/88/63/343758863.db2.gz FJXUDJZWIPEMKR-UHFFFAOYSA-N -1 0 146.149 1.335 50 0 ADAARM Cc1c(O)ccc2c1COC2=O 113484982 343759282 /nfs/dbraw/zinc/75/92/82/343759282.db2.gz XCLSUJASPNFYRV-UHFFFAOYSA-N -1 0 164.160 1.371 50 0 ADAARM CCn1[n-]c(C2CC2)cc1=O 114160126 343761438 /nfs/dbraw/zinc/76/14/38/343761438.db2.gz IIZVXMDGIIZALS-UHFFFAOYSA-N -1 0 152.197 1.486 50 0 ADAARM Cc1c([N+](=O)[O-])ccc(F)c1C(=O)[O-] 114060790 343761513 /nfs/dbraw/zinc/76/15/13/343761513.db2.gz DEPIFWRMRCNBGQ-UHFFFAOYSA-N -1 0 199.137 1.741 50 0 in-vitro ADAARM CCSc1ccc(O)cn1 114706162 343764143 /nfs/dbraw/zinc/76/41/43/343764143.db2.gz KZBUEVIAKMOBGK-UHFFFAOYSA-N -1 0 155.222 1.899 50 0 ADAARM CC1(C)CCc2nc[nH]c(=O)c2C1 114716230 343764163 /nfs/dbraw/zinc/76/41/63/343764163.db2.gz RWGUWCZFILHUIU-UHFFFAOYSA-N -1 0 178.235 1.285 50 0 in-vitro ADAARM Cc1csc([N-]c2ncccn2)n1 114854503 343764898 /nfs/dbraw/zinc/76/48/98/343764898.db2.gz WWLBRNDSESTXEA-UHFFFAOYSA-N -1 0 192.247 1.985 50 0 ADAARM Nc1ccc(C(=O)[O-])c(Cl)c1F 115050244 343765455 /nfs/dbraw/zinc/76/54/55/343765455.db2.gz NHDBDTBRXKRBQV-UHFFFAOYSA-N -1 0 189.573 1.760 50 0 ADAARM O=c1[nH]cc(C(F)(F)F)cc1O 115001786 343765595 /nfs/dbraw/zinc/76/55/95/343765595.db2.gz OOFGZDCVYPUSBJ-UHFFFAOYSA-N -1 0 179.097 1.099 50 0 ADAARM Nc1cc(Cl)cc(F)c1C(=O)[O-] 116069420 343768206 /nfs/dbraw/zinc/76/82/06/343768206.db2.gz KEHJRQSZDZOFHU-UHFFFAOYSA-N -1 0 189.573 1.760 50 0 ADAARM CCc1cccc(C(=O)[O-])c1[N+](=O)[O-] 116430306 343769557 /nfs/dbraw/zinc/76/95/57/343769557.db2.gz JFOWATROJMCOHF-UHFFFAOYSA-N -1 0 195.174 1.855 50 0 ADAARM CCn1[n-]c(C(C)(C)C)cc1=O 116396819 343769566 /nfs/dbraw/zinc/76/95/66/343769566.db2.gz CJRMUYLZFHONNQ-UHFFFAOYSA-N -1 0 168.240 1.906 50 0 ADAARM O=[S@]([O-])c1ccc2ncsc2c1 116864168 343770622 /nfs/dbraw/zinc/77/06/22/343770622.db2.gz HLHPQIKDBOUDKN-UHFFFAOYSA-N -1 0 199.256 1.877 50 0 ADAARM O=c1cc([O-])c2cc(F)ccc2o1 117712260 343773132 /nfs/dbraw/zinc/77/31/32/343773132.db2.gz NBJLVCCKHBVDLN-UHFFFAOYSA-N -1 0 180.134 1.318 50 0 ADAARM CO[C@H]1CC[C@@H](C(=O)[O-])CC1 117692953 343773186 /nfs/dbraw/zinc/77/31/86/343773186.db2.gz WKILSRYNRQGRMA-LJGSYFOKSA-N -1 0 158.197 1.276 50 0 ADAARM CCOc1cc(O)cc(F)c1 118802356 343776772 /nfs/dbraw/zinc/77/67/72/343776772.db2.gz ANSHAHGDBRCIIS-UHFFFAOYSA-N -1 0 156.156 1.930 50 0 ADAARM CO[C@H]1CC[C@H](C(=O)[O-])CC1 118912170 343777455 /nfs/dbraw/zinc/77/74/55/343777455.db2.gz WKILSRYNRQGRMA-KNVOCYPGSA-N -1 0 158.197 1.276 50 0 ADAARM Cc1cc(F)c([S@@](=O)[O-])cc1F 125992713 343792775 /nfs/dbraw/zinc/79/27/75/343792775.db2.gz UVOKHXWNNIQCNQ-UHFFFAOYSA-N -1 0 192.186 1.854 50 0 ADAARM CCNc1cccnc1C(=O)[O-] 131832496 343889321 /nfs/dbraw/zinc/88/93/21/343889321.db2.gz TXBDJUNRUMBYJU-UHFFFAOYSA-N -1 0 166.180 1.212 50 0 ADAARM O=C([O-])/C=C(/Cl)C1CC1 134152382 343935074 /nfs/dbraw/zinc/93/50/74/343935074.db2.gz YYSKDSYNQGEULQ-HWKANZROSA-N -1 0 146.573 1.604 50 0 ADAARM CC1(C)CO[C@H](CCC(=O)[O-])C1 136267527 343978502 /nfs/dbraw/zinc/97/85/02/343978502.db2.gz QPJLDEFMRCZCEW-SSDOTTSWSA-N -1 0 172.224 1.666 50 0 ADAARM CC1(C)CO[C@@H](CCC(=O)[O-])C1 136267485 343978514 /nfs/dbraw/zinc/97/85/14/343978514.db2.gz QPJLDEFMRCZCEW-ZETCQYMHSA-N -1 0 172.224 1.666 50 0 ADAARM C[C@H]1COc2c(C(=O)[O-])cccc21 136823108 343982339 /nfs/dbraw/zinc/98/23/39/343982339.db2.gz DACOAIIJQVVQAQ-LURJTMIESA-N -1 0 178.187 1.881 50 0 in-vitro ADAARM Cc1ccc(OC(C)(C)C(=O)[O-])nc1 137797682 343986825 /nfs/dbraw/zinc/98/68/25/343986825.db2.gz XZUOBGLBJOWLIV-UHFFFAOYSA-N -1 0 195.218 1.632 50 0 ADAARM O=C([O-])[C@@H](F)CC(F)(F)F 138109024 343988199 /nfs/dbraw/zinc/98/81/99/343988199.db2.gz OEVPZAWBFKDWSI-REOHCLBHSA-N -1 0 160.066 1.362 50 0 ADAARM O=C([O-])[C@H](F)CC(F)(F)F 138109138 343988208 /nfs/dbraw/zinc/98/82/08/343988208.db2.gz OEVPZAWBFKDWSI-UWTATZPHSA-N -1 0 160.066 1.362 50 0 ADAARM Cc1ccccc1CC(=O)CC(=O)[O-] 138479299 343988758 /nfs/dbraw/zinc/98/87/58/343988758.db2.gz DYBQQSLTYOCZGK-UHFFFAOYSA-N -1 0 192.214 1.581 50 0 ADAARM O=C([O-])c1ccc2c(=O)cccc-2[nH]1 138782249 343990481 /nfs/dbraw/zinc/99/04/81/343990481.db2.gz DDCUUPPERJQQSK-UHFFFAOYSA-N -1 0 189.170 1.178 50 0 ADAARM Cc1cccc(C[S@@](=O)[O-])c1 139347305 343994258 /nfs/dbraw/zinc/99/42/58/343994258.db2.gz ONVKJLGKCWBMEI-UHFFFAOYSA-N -1 0 170.233 1.717 50 0 ADAARM O=C([O-])c1ccnc(C(F)F)c1F 140394749 343999990 /nfs/dbraw/zinc/99/99/90/343999990.db2.gz VLJWMPUMFULRAR-UHFFFAOYSA-N -1 0 191.108 1.857 50 0 ADAARM O=C([O-])[C@@H]1C[C@@H]2CCC[C@H](C1)C2=O 140502080 344000666 /nfs/dbraw/zinc/00/06/66/344000666.db2.gz CVPZZAZDFKAPMM-JIGDXULJSA-N -1 0 182.219 1.466 50 0 ADAARM CCCC([O-])=C1C(=O)CCCC1=O 141170010 344004019 /nfs/dbraw/zinc/00/40/19/344004019.db2.gz DDDFSNSXTSYLBZ-UHFFFAOYSA-N -1 0 182.219 1.294 50 0 ADAARM CC(C)(C)C([O-])=C1C(=O)CCCC1=O 141166899 344004161 /nfs/dbraw/zinc/00/41/61/344004161.db2.gz ODQLVYOBNXCOJQ-UHFFFAOYSA-N -1 0 196.246 1.540 50 0 ADAARM COc1cc(C=O)cc(OC)c1[S-] 141264665 344004862 /nfs/dbraw/zinc/00/48/62/344004862.db2.gz DPCJJVDRQBZPOE-UHFFFAOYSA-N -1 0 198.243 1.805 50 0 ADAARM Cc1c(F)ccc(N)c1C(=O)[O-] 142206746 344010752 /nfs/dbraw/zinc/01/07/52/344010752.db2.gz ISXJYNZLKZTCQE-UHFFFAOYSA-N -1 0 169.155 1.415 50 0 ADAARM Nc1cc(F)c(C(=O)[O-])cc1Cl 142388037 344012349 /nfs/dbraw/zinc/01/23/49/344012349.db2.gz UBVUOMYWOMBBGJ-UHFFFAOYSA-N -1 0 189.573 1.760 50 0 ADAARM Nc1cc(O)cc(C(=O)[O-])c1Cl 142504333 344013093 /nfs/dbraw/zinc/01/30/93/344013093.db2.gz ZOWHGRWSBXZLFA-UHFFFAOYSA-N -1 0 187.582 1.326 50 0 in-vitro ADAARM CC(C)n1ccc(C(=O)[O-])c1 142680047 344013901 /nfs/dbraw/zinc/01/39/01/344013901.db2.gz COJDHINVTNJJMQ-UHFFFAOYSA-N -1 0 153.181 1.767 50 0 ADAARM Cn1ccc2ccc(C(=O)[O-])nc21 142870566 344015312 /nfs/dbraw/zinc/01/53/12/344015312.db2.gz SQWBWWKSKVGXAC-UHFFFAOYSA-N -1 0 176.175 1.272 50 0 ADAARM C[C@]1(C(=O)[O-])CC[C@H](O)CC1 143906455 344023026 /nfs/dbraw/zinc/02/30/26/344023026.db2.gz NRJADRDKYOBCKH-FKQCQYRASA-N -1 0 158.197 1.012 50 0 ADAARM O=C([O-])c1ccc(CO)c(Cl)c1 144358276 344026171 /nfs/dbraw/zinc/02/61/71/344026171.db2.gz FPXVJBXREBFMGY-UHFFFAOYSA-N -1 0 186.594 1.531 50 0 in-vitro ADAARM CC(C)CCS(=O)[O-] 144693765 344029158 /nfs/dbraw/zinc/02/91/58/344029158.db2.gz VMOJXADNUCNCRK-UHFFFAOYSA-N -1 0 136.216 1.254 50 0 ADAARM Cc1cccc(CC(=O)CC(=O)[O-])c1 145357470 344033048 /nfs/dbraw/zinc/03/30/48/344033048.db2.gz IZDDCUZJSPPHPL-UHFFFAOYSA-N -1 0 192.214 1.581 50 0 ADAARM COc1cc(Cl)c(C=O)cc1O 146025367 344037759 /nfs/dbraw/zinc/03/77/59/344037759.db2.gz GCWUQIASOQMXGR-UHFFFAOYSA-N -1 0 186.594 1.867 50 0 in-vitro ADAARM C[C@]1(F)C[C@H](C(=O)[O-])C1 147153072 344043359 /nfs/dbraw/zinc/04/33/59/344043359.db2.gz ZABOQQDLGWHBIE-DTXYKFKXSA-N -1 0 132.134 1.209 50 0 ADAARM C[C@]1(F)C[C@@H](C(=O)[O-])C1 147216939 344043638 /nfs/dbraw/zinc/04/36/38/344043638.db2.gz ZABOQQDLGWHBIE-SJEUGXSHSA-N -1 0 132.134 1.209 50 0 ADAARM O=C([O-])CC(=O)Cc1ccc(F)cc1 147486865 344044335 /nfs/dbraw/zinc/04/43/35/344044335.db2.gz SBXIFEOZYJGWGK-UHFFFAOYSA-N -1 0 196.177 1.412 50 0 ADAARM CN(C)C(=O)c1cccc([S-])c1 147474046 344044366 /nfs/dbraw/zinc/04/43/66/344044366.db2.gz RYOIXDSPWWGLIW-UHFFFAOYSA-N -1 0 181.260 1.677 50 0 ADAARM CCO[C@@H](C(=O)[O-])C1CCCC1 147897731 344045357 /nfs/dbraw/zinc/04/53/57/344045357.db2.gz YDFIWJFDKIVAOJ-MRVPVSSYSA-N -1 0 172.224 1.666 50 0 in-vitro ADAARM CCO[C@H](C(=O)[O-])C1CCCC1 147897554 344045519 /nfs/dbraw/zinc/04/55/19/344045519.db2.gz YDFIWJFDKIVAOJ-QMMMGPOBSA-N -1 0 172.224 1.666 50 0 in-vitro ADAARM Cc1cc(C(=O)[O-])cc(C=O)c1O 148124314 344048907 /nfs/dbraw/zinc/04/89/07/344048907.db2.gz ZCLRACWELYCDDI-UHFFFAOYSA-N -1 0 180.159 1.211 50 0 ADAARM C[C@H](COCC(=O)[O-])c1ccccc1 148366126 344053783 /nfs/dbraw/zinc/05/37/83/344053783.db2.gz USYWNHKVZFGJLS-SECBINFHSA-N -1 0 194.230 1.891 50 0 ADAARM CC(=O)c1ccc(C(=O)[O-])c(N)c1 149297460 344064146 /nfs/dbraw/zinc/06/41/46/344064146.db2.gz FXVWSOCGDWHQCS-UHFFFAOYSA-N -1 0 179.175 1.170 50 0 ADAARM CC(C)n1cc([S@](=O)[O-])cn1 150024076 344075513 /nfs/dbraw/zinc/07/55/13/344075513.db2.gz DNWUEGDVTLRWMY-UHFFFAOYSA-N -1 0 174.225 1.045 50 0 ADAARM CCCCn1cc([O-])cn1 150092615 344076813 /nfs/dbraw/zinc/07/68/13/344076813.db2.gz WUKPKOYUFRYXNT-UHFFFAOYSA-N -1 0 140.186 1.389 50 0 ADAARM CCCCOC(=O)[C@H]1C[C@H]1C(=O)[O-] 150226178 344078550 /nfs/dbraw/zinc/07/85/50/344078550.db2.gz DJSPVAXZXBCUSV-RQJHMYQMSA-N -1 0 186.207 1.050 50 0 ADAARM Cc1cccc2[n-]c(=S)[nH]c(=O)c12 160267360 344161718 /nfs/dbraw/zinc/16/17/18/344161718.db2.gz LOEKVKRQGIANPP-UHFFFAOYSA-N -1 0 192.243 1.520 50 0 ADAARM Cc1c(F)cccc1[S@@](=O)[O-] 162612900 344211161 /nfs/dbraw/zinc/21/11/61/344211161.db2.gz DTWOHYMZGBIGBX-UHFFFAOYSA-N -1 0 174.196 1.715 50 0 ADAARM Cc1oc(C=O)cc1C(=O)[O-] 165769308 344269382 /nfs/dbraw/zinc/26/93/82/344269382.db2.gz FSEZQVUZNUMBDP-UHFFFAOYSA-N -1 0 154.121 1.099 50 0 ADAARM Cc1ccc(C(=O)[O-])c(C2CC2)n1 166645200 344286302 /nfs/dbraw/zinc/28/63/02/344286302.db2.gz BFGQMHNOBZWPQZ-UHFFFAOYSA-N -1 0 177.203 1.966 50 0 ADAARM CC1(/C=C\C(=O)[O-])CCOCC1 166726260 344287758 /nfs/dbraw/zinc/28/77/58/344287758.db2.gz HKIOWCXWEADEPM-IHWYPQMZSA-N -1 0 170.208 1.444 50 0 ADAARM N#C[C@H]1CC[C@@H](C(=O)[O-])CC1 167408297 344304487 /nfs/dbraw/zinc/30/44/87/344304487.db2.gz KJZWYCAIEUYAIW-LJGSYFOKSA-N -1 0 153.181 1.401 50 0 ADAARM O=C([O-])[C@H]1C[C@@H]2CCC[C@H](C1)C2=O 168315327 344327863 /nfs/dbraw/zinc/32/78/63/344327863.db2.gz CVPZZAZDFKAPMM-RNLVFQAGSA-N -1 0 182.219 1.466 50 0 ADAARM O=C([O-])CC1CC(F)C1 219160098 344420667 /nfs/dbraw/zinc/42/06/67/344420667.db2.gz SNOWFIWGEAGSLB-UHFFFAOYSA-N -1 0 132.134 1.209 50 0 ADAARM O=c1[nH]c(C(F)(F)F)cc([O-])c1F 169064255 344343483 /nfs/dbraw/zinc/34/34/83/344343483.db2.gz REYZQQUOECVQSY-UHFFFAOYSA-N -1 0 197.087 1.651 50 0 ADAARM C[C@H](C(=O)[O-])n1cnc2ccccc21 169616123 344351235 /nfs/dbraw/zinc/35/12/35/344351235.db2.gz KPWHLUYPAQJXFJ-SSDOTTSWSA-N -1 0 190.202 1.682 50 0 ADAARM CCc1oc(C(=O)[O-])cc1C(=O)OC 170620399 344354365 /nfs/dbraw/zinc/35/43/65/344354365.db2.gz QOQSZLGLNAOSHU-UHFFFAOYSA-N -1 0 198.174 1.327 50 0 ADAARM CC(C)c1ccc(CC(=O)[O-])nc1 202781794 344367648 /nfs/dbraw/zinc/36/76/48/344367648.db2.gz DQXZYQNESFLSHV-UHFFFAOYSA-N -1 0 179.219 1.832 50 0 ADAARM Cc1c[nH]c2ncc(C(=O)[O-])cc12 206019829 344375094 /nfs/dbraw/zinc/37/50/94/344375094.db2.gz WZWMYWSNNVONBA-UHFFFAOYSA-N -1 0 176.175 1.570 50 0 ADAARM Cc1c[nH]c2nc(C(=O)[O-])ccc12 206023559 344375132 /nfs/dbraw/zinc/37/51/32/344375132.db2.gz GWKGSDOEYYOGJU-UHFFFAOYSA-N -1 0 176.175 1.570 50 0 ADAARM CCc1cc(F)ccc1OCC(=O)[O-] 211815672 344378986 /nfs/dbraw/zinc/37/89/86/344378986.db2.gz UPPZHASXHZLDGO-UHFFFAOYSA-N -1 0 198.193 1.852 50 0 ADAARM CC(F)(F)C1(C(=O)[O-])CC1 211848353 344379032 /nfs/dbraw/zinc/37/90/32/344379032.db2.gz AXZPPINNVGZENV-UHFFFAOYSA-N -1 0 150.124 1.506 50 0 ADAARM O=C([O-])C[C@@H]1CC[C@@H]2C[C@@H]2C1 211931748 344379173 /nfs/dbraw/zinc/37/91/73/344379173.db2.gz NJGZYXPJPARJDI-PRJMDXOYSA-N -1 0 154.209 1.897 50 0 ADAARM O=C([O-])C[C@@H]1CC[C@H]2C[C@H]2C1 211931967 344379177 /nfs/dbraw/zinc/37/91/77/344379177.db2.gz NJGZYXPJPARJDI-GJMOJQLCSA-N -1 0 154.209 1.897 50 0 ADAARM O=C([O-])c1cc(C(F)F)on1 212143739 344379422 /nfs/dbraw/zinc/37/94/22/344379422.db2.gz KZIBZKQKQUTVFS-UHFFFAOYSA-N -1 0 163.079 1.310 50 0 ADAARM Nc1noc2cccc(C(=O)[O-])c12 212742207 344380366 /nfs/dbraw/zinc/38/03/66/344380366.db2.gz FCIMKUURFDDBAB-UHFFFAOYSA-N -1 0 178.147 1.108 50 0 in-vitro ADAARM O=C([O-])c1c[nH]c(C(F)(F)F)c1 212788107 344380436 /nfs/dbraw/zinc/38/04/36/344380436.db2.gz DBYKUYDFJNYQBH-UHFFFAOYSA-N -1 0 179.097 1.732 50 0 in-vitro ADAARM O=C([O-])Cc1cccc(C(F)F)n1 213272653 344380722 /nfs/dbraw/zinc/38/07/22/344380722.db2.gz AXLVTJFSGFISNE-UHFFFAOYSA-N -1 0 187.145 1.646 50 0 ADAARM O=C([O-])Cc1ncccc1C(F)F 213272990 344380901 /nfs/dbraw/zinc/38/09/01/344380901.db2.gz WCLSMEYRMWEWFN-UHFFFAOYSA-N -1 0 187.145 1.646 50 0 ADAARM Cc1cc(N)c(F)c(C(=O)[O-])c1F 213273596 344380918 /nfs/dbraw/zinc/38/09/18/344380918.db2.gz OYZFWPNMRPSOHG-UHFFFAOYSA-N -1 0 187.145 1.554 50 0 in-vitro ADAARM O=C([O-])c1cc(C(F)F)ccn1 214044028 344381949 /nfs/dbraw/zinc/38/19/49/344381949.db2.gz LBKZMIRLIORABF-UHFFFAOYSA-N -1 0 173.118 1.717 50 0 ADAARM O=C([O-])C1(C(F)F)CCOCC1 214231509 344382413 /nfs/dbraw/zinc/38/24/13/344382413.db2.gz BURNFJAFMBAGBV-UHFFFAOYSA-N -1 0 180.150 1.133 50 0 in-vitro ADAARM O=C([O-])Cn1cnc2c(F)cccc21 214759485 344383283 /nfs/dbraw/zinc/38/32/83/344383283.db2.gz JBKKJXMSTOTXQD-UHFFFAOYSA-N -1 0 194.165 1.260 50 0 ADAARM CO[C@]12CCC[C@@]1(C(=O)[O-])CCO2 215569369 344390306 /nfs/dbraw/zinc/39/03/06/344390306.db2.gz UKFIPDSPAFECBJ-IUCAKERBSA-N -1 0 186.207 1.004 50 0 ADAARM CCC1(C(=O)[O-])COC(C)(C)OC1 216710761 344399293 /nfs/dbraw/zinc/39/92/93/344399293.db2.gz PPCPSAJTFINMRX-UHFFFAOYSA-N -1 0 188.223 1.250 50 0 ADAARM Cc1cn2nc(C(=O)[O-])cc2c(C)n1 216707476 344399339 /nfs/dbraw/zinc/39/93/39/344399339.db2.gz UKDFQTCSCQMWRQ-UHFFFAOYSA-N -1 0 191.190 1.044 50 0 ADAARM CC(C)Cn1ccc(CC(=O)[O-])n1 219004985 344419157 /nfs/dbraw/zinc/41/91/57/344419157.db2.gz ONFSRDNEVCPTBV-UHFFFAOYSA-N -1 0 182.223 1.166 50 0 ADAARM Cc1csc(S(=O)(=O)[O-])c1 219624866 344426025 /nfs/dbraw/zinc/42/60/25/344426025.db2.gz LXDGMRMARWMVOM-UHFFFAOYSA-N -1 0 178.234 1.303 50 0 ADAARM CC(F)(F)c1ccc(C(=O)[O-])cn1 220223255 344430858 /nfs/dbraw/zinc/43/08/58/344430858.db2.gz MWUXSHOLOAZGOK-UHFFFAOYSA-N -1 0 187.145 1.892 50 0 ADAARM Cc1cc(C(=O)[O-])nn1CC1CCC1 221452995 344443135 /nfs/dbraw/zinc/44/31/35/344443135.db2.gz VHCDXUPQHLKNTI-UHFFFAOYSA-N -1 0 194.234 1.690 50 0 ADAARM Cc1cc(C(=O)[O-])nn1CC1CC1 221453082 344443182 /nfs/dbraw/zinc/44/31/82/344443182.db2.gz ZLKUVPVYLAOHPN-UHFFFAOYSA-N -1 0 180.207 1.300 50 0 ADAARM O=C([O-])CCC1CC(F)(F)C1 222115871 344448958 /nfs/dbraw/zinc/44/89/58/344448958.db2.gz CYFCVCHDGLSVMB-UHFFFAOYSA-N -1 0 164.151 1.897 50 0 ADAARM C[S@@](=N)(=O)c1cccc(C(=O)[O-])c1 222098980 344448960 /nfs/dbraw/zinc/44/89/60/344448960.db2.gz LUKGLCOJCPIZRG-CYBMUJFWSA-N -1 0 199.231 1.420 50 0 ADAARM C[S@](=N)(=O)c1cccc(C(=O)[O-])c1 222099030 344449138 /nfs/dbraw/zinc/44/91/38/344449138.db2.gz LUKGLCOJCPIZRG-ZDUSSCGKSA-N -1 0 199.231 1.420 50 0 ADAARM CCCCOC(=O)c1[n-]cnc1C=O 222894550 344455171 /nfs/dbraw/zinc/45/51/71/344455171.db2.gz INPDRFQWCFSDSM-UHFFFAOYSA-N -1 0 196.206 1.179 50 0 ADAARM COC1(C(=O)[O-])CCC(F)(F)CC1 222992258 344455423 /nfs/dbraw/zinc/45/54/23/344455423.db2.gz XOQMXORNKWECKC-UHFFFAOYSA-N -1 0 194.177 1.666 50 0 ADAARM Nc1cc(C(=O)[O-])cc(O)c1Cl 223156318 344457220 /nfs/dbraw/zinc/45/72/20/344457220.db2.gz ACTUKDWAVAPWJI-UHFFFAOYSA-N -1 0 187.582 1.326 50 0 ADAARM Nc1ccc(C(=O)[O-])c2cccnc12 223316439 344459423 /nfs/dbraw/zinc/45/94/23/344459423.db2.gz UOFVSVFITPSQBG-UHFFFAOYSA-N -1 0 188.186 1.515 50 0 ADAARM CC(C)(C)C1=NO[C@H](C(=O)[O-])C1 226083881 344491984 /nfs/dbraw/zinc/49/19/84/344491984.db2.gz IASVWRHPZYFHDU-YFKPBYRVSA-N -1 0 171.196 1.262 50 0 ADAARM C[C@@H]1CC[C@H]([C@@H](F)C(=O)[O-])C1 224643242 344471447 /nfs/dbraw/zinc/47/14/47/344471447.db2.gz JQTABXDOYGJXEH-DSYKOEDSSA-N -1 0 160.188 1.845 50 0 ADAARM C[C@@H]1CC[C@@H]([C@@H](F)C(=O)[O-])C1 224643134 344471522 /nfs/dbraw/zinc/47/15/22/344471522.db2.gz JQTABXDOYGJXEH-FSDSQADBSA-N -1 0 160.188 1.845 50 0 ADAARM Nc1ccc(O)c(C(F)(F)F)n1 225792752 344487040 /nfs/dbraw/zinc/48/70/40/344487040.db2.gz FZOCOQLLNZJMPF-UHFFFAOYSA-N -1 0 178.113 1.388 50 0 ADAARM CC(C)(C)C1=NO[C@@H](C(=O)[O-])C1 226083872 344492104 /nfs/dbraw/zinc/49/21/04/344492104.db2.gz IASVWRHPZYFHDU-RXMQYKEDSA-N -1 0 171.196 1.262 50 0 ADAARM O=C([O-])C1=C[C@@H]2C=C[C@@H]3C=C[C@@H]1[C@H]32 230110876 344626735 /nfs/dbraw/zinc/62/67/35/344626735.db2.gz IQTLWVGPDBQIMN-CHIQAWFVSA-N -1 0 174.199 1.615 50 0 ADAARM CCOC1CC2(C1)C[C@@H]2C(=O)[O-] 233733788 344703832 /nfs/dbraw/zinc/70/38/32/344703832.db2.gz JXHHGQSEZADPBM-KDIYEYIXSA-N -1 0 170.208 1.276 50 0 ADAARM CCOC1CC2(C1)C[C@H]2C(=O)[O-] 233734017 344704012 /nfs/dbraw/zinc/70/40/12/344704012.db2.gz JXHHGQSEZADPBM-CRMOQAEOSA-N -1 0 170.208 1.276 50 0 ADAARM O=C([O-])C1(COCC(F)(F)F)CC1 236410760 344784953 /nfs/dbraw/zinc/78/49/53/344784953.db2.gz UHLVTONDWVQQAM-UHFFFAOYSA-N -1 0 198.140 1.430 50 0 ADAARM CCCC[C@H](CC)[C@@H]1NC(=O)NC1=O 238207713 344795733 /nfs/dbraw/zinc/79/57/33/344795733.db2.gz PYBXKONSLVMNPE-YUMQZZPRSA-N -1 0 198.266 1.411 50 0 ADAARM CCCC[C@H](CC)[C@H]1NC(=O)NC1=O 238208967 344795769 /nfs/dbraw/zinc/79/57/69/344795769.db2.gz PYBXKONSLVMNPE-JGVFFNPUSA-N -1 0 198.266 1.411 50 0 ADAARM CCCC[C@@H](CC)[C@@H]1NC(=O)NC1=O 238209074 344795820 /nfs/dbraw/zinc/79/58/20/344795820.db2.gz PYBXKONSLVMNPE-SFYZADRCSA-N -1 0 198.266 1.411 50 0 ADAARM CCCC[C@@H](CC)[C@H]1NC(=O)NC1=O 238210023 344795956 /nfs/dbraw/zinc/79/59/56/344795956.db2.gz PYBXKONSLVMNPE-HTQZYQBOSA-N -1 0 198.266 1.411 50 0 ADAARM Cc1cccc2c1C[C@@H](C(=O)[O-])N2 238447309 344807143 /nfs/dbraw/zinc/80/71/43/344807143.db2.gz PMMSMDXONJUVOL-VIFPVBQESA-N -1 0 177.203 1.416 50 0 in-vitro ADAARM Cc1cccc2c1C[C@H](C(=O)[O-])N2 238447168 344807170 /nfs/dbraw/zinc/80/71/70/344807170.db2.gz PMMSMDXONJUVOL-SECBINFHSA-N -1 0 177.203 1.416 50 0 in-vitro ADAARM C[C@]1(Br)C[C@@H]1C(=O)[O-] 238453288 344807456 /nfs/dbraw/zinc/80/74/56/344807456.db2.gz NYZUJAVLSSPOKR-WUJLRWPWSA-N -1 0 179.013 1.245 50 0 ADAARM C[C@]1(Br)C[C@H]1C(=O)[O-] 238453351 344807559 /nfs/dbraw/zinc/80/75/59/344807559.db2.gz NYZUJAVLSSPOKR-UCORVYFPSA-N -1 0 179.013 1.245 50 0 ADAARM Cc1cc(C(=O)[O-])c2nccn2c1 238476850 344808284 /nfs/dbraw/zinc/80/82/84/344808284.db2.gz LJWXRPLMLUTZOQ-UHFFFAOYSA-N -1 0 176.175 1.341 50 0 in-vitro ADAARM Cc1ccc(F)c(F)c1C(=O)[O-] 238490123 344809087 /nfs/dbraw/zinc/80/90/87/344809087.db2.gz FNSPXPNNYPCQFR-UHFFFAOYSA-N -1 0 172.130 1.971 50 0 in-vitro ADAARM Cc1cc(=O)n(C2CC2)[n-]1 238495580 344809437 /nfs/dbraw/zinc/80/94/37/344809437.db2.gz BQYNFDQBNFRKMD-UHFFFAOYSA-N -1 0 138.170 1.232 50 0 ADAARM Cc1cc(C(=O)[O-])c(Cl)cc1N 238526507 344810780 /nfs/dbraw/zinc/81/07/80/344810780.db2.gz TZZDMHQYJWDAME-UHFFFAOYSA-N -1 0 185.610 1.929 50 0 ADAARM O=C([O-])C1CC[C@H]2C[C@@H]2CC1 238598774 344815010 /nfs/dbraw/zinc/81/50/10/344815010.db2.gz SYZCVZHKNRHROQ-YUMQZZPRSA-N -1 0 154.209 1.897 50 0 ADAARM O=C([O-])C1CC[C@@H]2C[C@H]2CC1 238598745 344815040 /nfs/dbraw/zinc/81/50/40/344815040.db2.gz SYZCVZHKNRHROQ-HTQZYQBOSA-N -1 0 154.209 1.897 50 0 ADAARM C#CCCC1(CCC(=O)[O-])N=N1 238618548 344816131 /nfs/dbraw/zinc/81/61/31/344816131.db2.gz JRNSKSYASHYNCM-UHFFFAOYSA-N -1 0 166.180 1.427 50 0 ADAARM O=C([O-])c1ccc(Cl)c(F)c1O 238665924 344817625 /nfs/dbraw/zinc/81/76/25/344817625.db2.gz VMGOWVXQNVKYON-UHFFFAOYSA-N -1 0 190.557 1.883 50 0 ADAARM O=C([O-])c1nc2cccc(O)c2s1 238680915 344818675 /nfs/dbraw/zinc/81/86/75/344818675.db2.gz DNMSNSJIKUFAHB-UHFFFAOYSA-N -1 0 195.199 1.700 50 0 ADAARM O=C([O-])C1CCC2(CC1)N=N2 238687778 344818981 /nfs/dbraw/zinc/81/89/81/344818981.db2.gz PYHDUXONODREIA-UHFFFAOYSA-N -1 0 154.169 1.423 50 0 ADAARM O=c1cc(F)[n-]c(C(F)(F)F)c1 238699904 344820189 /nfs/dbraw/zinc/82/01/89/344820189.db2.gz UJCUTUPLSYALPK-UHFFFAOYSA-N -1 0 181.088 1.945 50 0 ADAARM O=c1cc(O)c(C(F)(F)F)c[nH]1 238705400 344820599 /nfs/dbraw/zinc/82/05/99/344820599.db2.gz BFIILGATXITSJB-UHFFFAOYSA-N -1 0 179.097 1.512 50 0 ADAARM O=c1[nH]ccc(C(F)(F)F)c1[O-] 238709931 344821098 /nfs/dbraw/zinc/82/10/98/344821098.db2.gz FIVYTWKWSFJIIG-UHFFFAOYSA-N -1 0 179.097 1.512 50 0 ADAARM [O-]c1ccc(F)nc1C(F)(F)F 238718878 344821438 /nfs/dbraw/zinc/82/14/38/344821438.db2.gz GINPZULSVZTVBT-UHFFFAOYSA-N -1 0 181.088 1.945 50 0 ADAARM [O-]c1c(C(F)(F)F)ccnc1F 238724764 344822079 /nfs/dbraw/zinc/82/20/79/344822079.db2.gz KSRZJYRAPJWIIX-UHFFFAOYSA-N -1 0 181.088 1.945 50 0 ADAARM [O-]c1c(F)ccnc1C(F)(F)F 238724124 344822162 /nfs/dbraw/zinc/82/21/62/344822162.db2.gz KOQVCKBMMIHYAS-UHFFFAOYSA-N -1 0 181.088 1.945 50 0 ADAARM CC(C)n1ncc(C(=O)[O-])c1F 238854019 344823958 /nfs/dbraw/zinc/82/39/58/344823958.db2.gz MCWWNHCOEUXJLJ-UHFFFAOYSA-N -1 0 172.159 1.301 50 0 ADAARM C[C@H]1C[C@H](C(=O)[O-])C[C@@H](C)O1 238854914 344823997 /nfs/dbraw/zinc/82/39/97/344823997.db2.gz PMKAHDGEZAFUAW-KVSKUHBBSA-N -1 0 158.197 1.275 50 0 ADAARM CC(C)n1nccc1[C@@H]1C[C@@H]1C(=O)[O-] 242522216 344824962 /nfs/dbraw/zinc/82/49/62/344824962.db2.gz IMNOPXLYIQUOMX-SFYZADRCSA-N -1 0 194.234 1.652 50 0 ADAARM CC(C)n1nccc1[C@H]1C[C@@H]1C(=O)[O-] 242522217 344825027 /nfs/dbraw/zinc/82/50/27/344825027.db2.gz IMNOPXLYIQUOMX-YUMQZZPRSA-N -1 0 194.234 1.652 50 0 ADAARM CC(C)n1nccc1[C@@H]1C[C@H]1C(=O)[O-] 242522214 344825180 /nfs/dbraw/zinc/82/51/80/344825180.db2.gz IMNOPXLYIQUOMX-HTQZYQBOSA-N -1 0 194.234 1.652 50 0 ADAARM O=C([O-])c1ccc(C=NO)cc1 254486347 344936054 /nfs/dbraw/zinc/93/60/54/344936054.db2.gz UYCPLAQBBAOCGQ-UHFFFAOYSA-N -1 0 165.148 1.193 50 0 ADAARM Cc1cc(F)c(F)c(CC(=O)[O-])c1 257977130 344943563 /nfs/dbraw/zinc/94/35/63/344943563.db2.gz DKBDPJXLGHWIGL-UHFFFAOYSA-N -1 0 186.157 1.900 50 0 ADAARM Cc1cc(CC(=O)[O-])cc(F)c1F 258155572 344944357 /nfs/dbraw/zinc/94/43/57/344944357.db2.gz UQNASUZYJQRHLK-UHFFFAOYSA-N -1 0 186.157 1.900 50 0 ADAARM O=C([O-])[C@H]1CCC12CCOCC2 258609608 344944926 /nfs/dbraw/zinc/94/49/26/344944926.db2.gz VSUDUEXOJXIRID-SSDOTTSWSA-N -1 0 170.208 1.278 50 0 ADAARM O=C([O-])[C@@H]1CCC12CCOCC2 258609611 344944951 /nfs/dbraw/zinc/94/49/51/344944951.db2.gz VSUDUEXOJXIRID-ZETCQYMHSA-N -1 0 170.208 1.278 50 0 ADAARM CC(C)OC1(C(=O)[O-])CCC1 259103449 344947684 /nfs/dbraw/zinc/94/76/84/344947684.db2.gz DWJSFQKWPSTEJW-UHFFFAOYSA-N -1 0 158.197 1.419 50 0 ADAARM O=C([O-])[C@@H]1CC[C@@H]2CCCC[C@H]2[C@H]1O 260194176 344952260 /nfs/dbraw/zinc/95/22/60/344952260.db2.gz TVGCUGDKKSUOOU-SGIHWFKDSA-N -1 0 198.262 1.648 50 0 ADAARM O=C([O-])[C@@H]1CC[C@@H]2CCCC[C@H]2[C@@H]1O 260194173 344952430 /nfs/dbraw/zinc/95/24/30/344952430.db2.gz TVGCUGDKKSUOOU-JLIMGVALSA-N -1 0 198.262 1.648 50 0 ADAARM O=C([O-])[C@@H]1CC[C@@H]2CCCC[C@@H]2[C@H]1O 260194170 344952691 /nfs/dbraw/zinc/95/26/91/344952691.db2.gz TVGCUGDKKSUOOU-AXTSPUMRSA-N -1 0 198.262 1.648 50 0 ADAARM O=C([O-])[C@]1(c2ccccc2)C[C@@H]1F 261361490 344955922 /nfs/dbraw/zinc/95/59/22/344955922.db2.gz ZEIXTIGKLVQADU-WPRPVWTQSA-N -1 0 180.178 1.751 50 0 ADAARM Cc1cc(F)cc(CC(=O)[O-])c1F 263625268 344956948 /nfs/dbraw/zinc/95/69/48/344956948.db2.gz YFMPAEHGKAROGW-UHFFFAOYSA-N -1 0 186.157 1.900 50 0 ADAARM O=C([O-])c1ocnc1C(F)F 306169425 345060533 /nfs/dbraw/zinc/06/05/33/345060533.db2.gz GHVXGPSXLSMPMA-UHFFFAOYSA-N -1 0 163.079 1.310 50 0 ADAARM Cc1nnc(Cl)c(C(=O)[O-])c1C 306477085 345342950 /nfs/dbraw/zinc/34/29/50/345342950.db2.gz ZYYMZKOJCPTLBV-UHFFFAOYSA-N -1 0 186.598 1.445 50 0 ADAARM O=C([O-])C(F)(F)c1cscn1 307370987 346000892 /nfs/dbraw/zinc/00/08/92/346000892.db2.gz PKVCEXAQBNSEPP-UHFFFAOYSA-N -1 0 179.147 1.320 50 0 ADAARM O=C([O-])[C@@H]1CC[C@H]2C[C@H]2CC1 307451776 346048723 /nfs/dbraw/zinc/04/87/23/346048723.db2.gz SYZCVZHKNRHROQ-RNLVFQAGSA-N -1 0 154.209 1.897 50 0 ADAARM O=C([O-])[C@@]1(C2CC2)CCCO1 307465992 346057757 /nfs/dbraw/zinc/05/77/57/346057757.db2.gz JLMIJMLDLMEMJU-QMMMGPOBSA-N -1 0 156.181 1.030 50 0 ADAARM O=C([O-])[C@]1(C2CC2)CCCO1 307465991 346057817 /nfs/dbraw/zinc/05/78/17/346057817.db2.gz JLMIJMLDLMEMJU-MRVPVSSYSA-N -1 0 156.181 1.030 50 0 ADAARM Fc1ccccc1[N-]c1nnco1 307581123 346126705 /nfs/dbraw/zinc/12/67/05/346126705.db2.gz BVBCPRMLCJGGFV-UHFFFAOYSA-N -1 0 179.154 1.952 50 0 ADAARM O=C([O-])[C@@H]1CCO[C@H](C(F)(F)F)C1 307593299 346134861 /nfs/dbraw/zinc/13/48/61/346134861.db2.gz HDOJXQGRYABIKO-UHNVWZDZSA-N -1 0 198.140 1.429 50 0 ADAARM C[C@@H]1O[C@H](C)[C@H](C(=O)[O-])[C@H]1C 307750908 346219999 /nfs/dbraw/zinc/21/99/99/346219999.db2.gz LSYSGNQGDADILK-VWDOSNQTSA-N -1 0 158.197 1.131 50 0 ADAARM C[C@@H]1O[C@H](C)[C@H](C(=O)[O-])[C@@H]1C 307750909 346220041 /nfs/dbraw/zinc/22/00/41/346220041.db2.gz LSYSGNQGDADILK-XZBKPIIZSA-N -1 0 158.197 1.131 50 0 ADAARM C[C@@H]1O[C@H](C)[C@@H](C(=O)[O-])[C@@H]1C 307750907 346220290 /nfs/dbraw/zinc/22/02/90/346220290.db2.gz LSYSGNQGDADILK-UCROKIRRSA-N -1 0 158.197 1.131 50 0 ADAARM C[C@@H]1O[C@H](C)[C@@H](C(=O)[O-])[C@H]1C 307750910 346220338 /nfs/dbraw/zinc/22/03/38/346220338.db2.gz LSYSGNQGDADILK-YTLHQDLWSA-N -1 0 158.197 1.131 50 0 ADAARM C[C@]1(CC(=O)[O-])C[C@@H]1F 328579619 346325621 /nfs/dbraw/zinc/32/56/21/346325621.db2.gz RMDVXDZPYNTAPL-UJURSFKZSA-N -1 0 132.134 1.209 50 0 ADAARM O=C([O-])C1C[C@@H]2CC[C@H](C1)S2 403614894 346637352 /nfs/dbraw/zinc/63/73/52/346637352.db2.gz PANGBUJATBMORQ-DGUCWDHESA-N -1 0 172.249 1.745 50 0 ADAARM O=C([O-])c1scnc1C(F)F 498036591 346709492 /nfs/dbraw/zinc/70/94/92/346709492.db2.gz NORMLSCFTVVMDX-UHFFFAOYSA-N -1 0 179.147 1.779 50 0 in-vitro ADAARM O=C([O-])Cc1ccc(C2CCC2)cn1 521396052 346709927 /nfs/dbraw/zinc/70/99/27/346709927.db2.gz NYFVPQGCHLJTNX-UHFFFAOYSA-N -1 0 191.230 1.976 50 0 ADAARM O=C([O-])Cc1ncccc1C1CCC1 521396040 346709972 /nfs/dbraw/zinc/70/99/72/346709972.db2.gz KVGFRSJVNNNHBK-UHFFFAOYSA-N -1 0 191.230 1.976 50 0 ADAARM Cc1csc2c(C(=O)[O-])ncnc12 521400514 346710334 /nfs/dbraw/zinc/71/03/34/346710334.db2.gz LCRHGGQKONIOLN-UHFFFAOYSA-N -1 0 194.215 1.698 50 0 ADAARM C[C@H](CC(=O)[O-])C[C@H](N)C(F)(F)F 521402107 346711089 /nfs/dbraw/zinc/71/10/89/346711089.db2.gz YUCFYPLAIDETEB-WHFBIAKZSA-N -1 0 199.172 1.377 50 0 ADAARM C[C@@H](CC(=O)[O-])C[C@H](N)C(F)(F)F 521402106 346711119 /nfs/dbraw/zinc/71/11/19/346711119.db2.gz YUCFYPLAIDETEB-UHNVWZDZSA-N -1 0 199.172 1.377 50 0 ADAARM C[C@H](CC(=O)[O-])C[C@@H](N)C(F)(F)F 521402104 346711136 /nfs/dbraw/zinc/71/11/36/346711136.db2.gz YUCFYPLAIDETEB-CRCLSJGQSA-N -1 0 199.172 1.377 50 0 ADAARM C[C@@H](CC(=O)[O-])C[C@@H](N)C(F)(F)F 521402105 346711181 /nfs/dbraw/zinc/71/11/81/346711181.db2.gz YUCFYPLAIDETEB-RFZPGFLSSA-N -1 0 199.172 1.377 50 0 ADAARM C[C@@H]1C[C@@H]1[C@H]1C[C@H]1C(=O)[O-] 575568414 346715860 /nfs/dbraw/zinc/71/58/60/346715860.db2.gz DSTDHBHQZMEDCT-XZBKPIIZSA-N -1 0 140.182 1.363 50 0 in-vitro ADAARM C[C@@H]1C[C@@H]1[C@H]1C[C@@H]1C(=O)[O-] 575568413 346716044 /nfs/dbraw/zinc/71/60/44/346716044.db2.gz DSTDHBHQZMEDCT-UCROKIRRSA-N -1 0 140.182 1.363 50 0 in-vitro ADAARM C[C@@H]1C[C@@H]1[C@@H]1C[C@H]1C(=O)[O-] 575568412 346716050 /nfs/dbraw/zinc/71/60/50/346716050.db2.gz DSTDHBHQZMEDCT-JRTVQGFMSA-N -1 0 140.182 1.363 50 0 in-vitro ADAARM O=C([O-])C1([C@H]2CCCCO2)CCC1 584880069 346747053 /nfs/dbraw/zinc/74/70/53/346747053.db2.gz BZTPDHUXMKUOMZ-MRVPVSSYSA-N -1 0 184.235 1.810 50 0 ADAARM O=C([O-])C1([C@@H]2CCCCO2)CCC1 584880070 346747166 /nfs/dbraw/zinc/74/71/66/346747166.db2.gz BZTPDHUXMKUOMZ-QMMMGPOBSA-N -1 0 184.235 1.810 50 0 ADAARM C[C@H](C(=O)[O-])C12CC(C1)C2 584884020 346752204 /nfs/dbraw/zinc/75/22/04/346752204.db2.gz ILZXKLHDGDEIBM-SDUJUNFKSA-N -1 0 140.182 1.507 50 0 ADAARM C[C@@H](C(=O)[O-])C12CC(C1)C2 584884019 346752306 /nfs/dbraw/zinc/75/23/06/346752306.db2.gz ILZXKLHDGDEIBM-BHZOKHGKSA-N -1 0 140.182 1.507 50 0 ADAARM O=C([O-])C[C@@H]1CCC2(CCC2)CO1 585139469 346753019 /nfs/dbraw/zinc/75/30/19/346753019.db2.gz MFSUARVATREQOU-QMMMGPOBSA-N -1 0 184.235 1.810 50 0 ADAARM O=C([O-])C[C@H]1CCC2(CCC2)CO1 585139468 346753032 /nfs/dbraw/zinc/75/30/32/346753032.db2.gz MFSUARVATREQOU-MRVPVSSYSA-N -1 0 184.235 1.810 50 0 ADAARM O=[S@]([O-])c1cc(Cl)ccn1 585672502 346760566 /nfs/dbraw/zinc/76/05/66/346760566.db2.gz HYHIWEFQQYVADT-UHFFFAOYSA-N -1 0 177.612 1.316 50 0 ADAARM O=[S@]([O-])c1ncccc1Cl 585672442 346760639 /nfs/dbraw/zinc/76/06/39/346760639.db2.gz BREHSSLBKGMJQU-UHFFFAOYSA-N -1 0 177.612 1.316 50 0 ADAARM O=[S@]([O-])c1cccc(Cl)n1 585672444 346760713 /nfs/dbraw/zinc/76/07/13/346760713.db2.gz CACFPGIJUYEXRM-UHFFFAOYSA-N -1 0 177.612 1.316 50 0 ADAARM O=C([O-])COCC1=CC=C(F)CC1 601008673 346918446 /nfs/dbraw/zinc/91/84/46/346918446.db2.gz HMEKRCYLIIKQBU-UHFFFAOYSA-N -1 0 186.182 1.661 50 0 ADAARM CC(C)c1cnc2n1C[C@H](C(=O)[O-])C2 601012629 346918712 /nfs/dbraw/zinc/91/87/12/346918712.db2.gz UFHDAFBTRZDFBR-SSDOTTSWSA-N -1 0 194.234 1.263 50 0 ADAARM CC(C)c1cnc2n1C[C@@H](C(=O)[O-])C2 601012630 346918829 /nfs/dbraw/zinc/91/88/29/346918829.db2.gz UFHDAFBTRZDFBR-ZETCQYMHSA-N -1 0 194.234 1.263 50 0 ADAARM COC(OC)c1ccc(C(=O)[O-])nc1 606241643 346974301 /nfs/dbraw/zinc/97/43/01/346974301.db2.gz NIVAWYDAIGRWKW-UHFFFAOYSA-N -1 0 197.190 1.071 50 0 ADAARM O=c1ccnc2c(Cl)c[n-]n12 616568430 347095501 /nfs/dbraw/zinc/09/55/01/347095501.db2.gz QRPVSNOHEATKPP-UHFFFAOYSA-N -1 0 169.571 1.088 50 0 ADAARM CCOP(=O)(CC(=O)[O-])OCC 1561171 351287227 /nfs/dbraw/zinc/28/72/27/351287227.db2.gz DVQMPWOLBFKUMM-UHFFFAOYSA-N -1 0 196.139 1.337 50 0 ADAARM O=c1cc([O-])c2sccc2[nH]1 80290 351269134 /nfs/dbraw/zinc/26/91/34/351269134.db2.gz VHXFEWNGLCHCOX-UHFFFAOYSA-N -1 0 167.189 1.295 50 0 ADAARM C[C@@H]1C(=O)N=C([O-])N1c1ccccc1 78217 351269248 /nfs/dbraw/zinc/26/92/48/351269248.db2.gz ZCAXVIHEALTJJY-SSDOTTSWSA-N -1 0 190.202 1.131 50 0 in-vitro ADAARM CCOc1ccccc1OCC(=O)[O-] 80659 351269276 /nfs/dbraw/zinc/26/92/76/351269276.db2.gz MZQTVOLNWAPPBT-UHFFFAOYSA-N -1 0 196.202 1.549 50 0 in-vitro ADAARM CCOc1ccsc1C(=O)[O-] 82778 351269447 /nfs/dbraw/zinc/26/94/47/351269447.db2.gz FTKDCOINUAYGTC-UHFFFAOYSA-N -1 0 172.205 1.845 50 0 in-vitro ADAARM CCSc1ncccc1C(=O)[O-] 91770 351269500 /nfs/dbraw/zinc/26/95/00/351269500.db2.gz LYHPPDODTUEXAN-UHFFFAOYSA-N -1 0 183.232 1.892 50 0 in-vitro ADAARM O=Cc1cc(Cl)ccc1O 152645 351270281 /nfs/dbraw/zinc/27/02/81/351270281.db2.gz FUGKCSRLAQKUHG-UHFFFAOYSA-N -1 0 156.568 1.858 50 0 ADAARM CC[C@@H](C)Cn1c(=O)[nH][nH]c1=S 127779 351270726 /nfs/dbraw/zinc/27/07/26/351270726.db2.gz AKGVWZSXUPKWRF-RXMQYKEDSA-N -1 0 187.268 1.280 50 0 ADAARM [O-]c1cccnc1Br 157191 351271760 /nfs/dbraw/zinc/27/17/60/351271760.db2.gz YKHQFTANTNMYPP-UHFFFAOYSA-N -1 0 173.997 1.550 50 0 in-vitro ADAARM O=Cc1ccc([O-])c(C=O)c1 163443 351272532 /nfs/dbraw/zinc/27/25/32/351272532.db2.gz FEUATHOQKVGPEK-UHFFFAOYSA-N -1 0 150.133 1.017 50 0 in-vitro ADAARM [O-]c1cccnc1Cl 164485 351272590 /nfs/dbraw/zinc/27/25/90/351272590.db2.gz RSOPTYAZDFSMTN-UHFFFAOYSA-N -1 0 129.546 1.441 50 0 in-vitro ADAARM O=Cc1c[nH]c2c(C(=O)[O-])cccc12 164975 351273324 /nfs/dbraw/zinc/27/33/24/351273324.db2.gz HABYJDPNVBUDGD-UHFFFAOYSA-N -1 0 189.170 1.679 50 0 biogenic,in-vitro ADAARM O=Cc1c([O-])c2ccccc2oc1=O 269817 351273996 /nfs/dbraw/zinc/27/39/96/351273996.db2.gz WNIIGYLAWCFYOW-UHFFFAOYSA-N -1 0 190.154 1.311 50 0 biogenic,in-vitro ADAARM CC(=O)C[C@@H]1[C@H](CC(=O)[O-])C1(C)C 248494 351274296 /nfs/dbraw/zinc/27/42/96/351274296.db2.gz HNYVTLBCQRGBRV-SFYZADRCSA-N -1 0 184.235 1.712 50 0 biogenic ADAARM [O-]c1cnn(-c2ccccc2)c1 270752 351274570 /nfs/dbraw/zinc/27/45/70/351274570.db2.gz PAIIFXHEHLRVNC-UHFFFAOYSA-N -1 0 160.176 1.578 50 0 in-vitro ADAARM CC(=O)C[C@@H]1[C@@H](CC(=O)[O-])C1(C)C 248492 351274698 /nfs/dbraw/zinc/27/46/98/351274698.db2.gz HNYVTLBCQRGBRV-HTQZYQBOSA-N -1 0 184.235 1.712 50 0 biogenic ADAARM O=Cc1cc(C(=O)[O-])cs1 334109 351275248 /nfs/dbraw/zinc/27/52/48/351275248.db2.gz DZWLJMCEXWXWRY-UHFFFAOYSA-N -1 0 156.162 1.259 50 0 in-vitro ADAARM CCSc1cncc(C(=O)[O-])n1 333046 351275286 /nfs/dbraw/zinc/27/52/86/351275286.db2.gz FRMBIAOUEAWTMH-UHFFFAOYSA-N -1 0 184.220 1.287 50 0 in-vitro ADAARM CCOc1ccc(C(=O)[O-])cc1OC 335431 351275969 /nfs/dbraw/zinc/27/59/69/351275969.db2.gz LBYKODYNFRCBIR-UHFFFAOYSA-N -1 0 196.202 1.792 50 0 biogenic,in-vitro ADAARM CCSc1ccc(C(=O)[O-])cn1 335060 351276178 /nfs/dbraw/zinc/27/61/78/351276178.db2.gz PZQGEXFLCREFKL-UHFFFAOYSA-N -1 0 183.232 1.892 50 0 in-vitro ADAARM O=C([O-])CC1CCCC1 388161 351276871 /nfs/dbraw/zinc/27/68/71/351276871.db2.gz YVHAIVPPUIZFBA-UHFFFAOYSA-N -1 0 128.171 1.651 50 0 in-vitro ADAARM S=C([S-])N1CCCC1 388258 351276920 /nfs/dbraw/zinc/27/69/20/351276920.db2.gz VSWDORGPIHIGNW-UHFFFAOYSA-N -1 0 147.268 1.297 50 0 investigational ADAARM CCOc1ccccc1C(=O)[O-] 388283 351276954 /nfs/dbraw/zinc/27/69/54/351276954.db2.gz XDZMPRGFOOFSBL-UHFFFAOYSA-N -1 0 166.176 1.784 50 0 ADAARM CC(C)CC(=O)[O-] 388188 351277308 /nfs/dbraw/zinc/27/73/08/351277308.db2.gz GWYFCOCPABKNJV-UHFFFAOYSA-N -1 0 102.133 1.117 50 0 endogenous,in-man ADAARM C[C@@H](Oc1ccc(O)cc1)C(=O)[O-] 389527 351277605 /nfs/dbraw/zinc/27/76/05/351277605.db2.gz AQIHDXGKQHFBNW-ZCFIWIBFSA-N -1 0 182.175 1.244 50 0 in-vitro ADAARM [O-]c1cc(F)cc(F)c1F 389682 351277729 /nfs/dbraw/zinc/27/77/29/351277729.db2.gz JNZQXSIWHRRMNO-UHFFFAOYSA-N -1 0 148.083 1.810 50 0 ADAARM C[C@@H]1CCCC[C@@H]1C(=O)[O-] 389538 351277752 /nfs/dbraw/zinc/27/77/52/351277752.db2.gz VSKXJRZPVDLHFY-RQJHMYQMSA-N -1 0 142.198 1.897 50 0 in-vitro ADAARM C[C@@H]1CCCC[C@H]1C(=O)[O-] 389536 351277807 /nfs/dbraw/zinc/27/78/07/351277807.db2.gz VSKXJRZPVDLHFY-RNFRBKRXSA-N -1 0 142.198 1.897 50 0 in-vitro ADAARM CC[C@@H](C)C(=O)[O-] 391202 351277822 /nfs/dbraw/zinc/27/78/22/351277822.db2.gz WLAMNBDJUVNPJU-SCSAIBSYSA-N -1 0 102.133 1.117 50 0 endogenous,in-man ADAARM CCOc1ccc(C(=O)[O-])c(O)c1 394631 351278468 /nfs/dbraw/zinc/27/84/68/351278468.db2.gz DVZPQHRWOUXUPU-UHFFFAOYSA-N -1 0 182.175 1.489 50 0 in-vitro ADAARM COC(=O)[C@@H]1CCCC[C@H]1C(=O)[O-] 401955 351278853 /nfs/dbraw/zinc/27/88/53/351278853.db2.gz BOVPVRGRPPYECC-RNFRBKRXSA-N -1 0 186.207 1.050 50 0 in-vitro ADAARM c1ccc([N-]c2nnns2)cc1 401042 351279288 /nfs/dbraw/zinc/27/92/88/351279288.db2.gz WBIAWXNTQCZGMO-UHFFFAOYSA-N -1 0 178.220 1.677 50 0 in-vitro ADAARM CCOc1cccc(C(=O)[O-])c1 403460 351280072 /nfs/dbraw/zinc/28/00/72/351280072.db2.gz DTFQMPQJMDEWKJ-UHFFFAOYSA-N -1 0 166.176 1.784 50 0 in-vitro ADAARM C[C@@]1(C(=O)[O-])CCCCCC[C@@H]1O 478223 351280696 /nfs/dbraw/zinc/28/06/96/351280696.db2.gz BGGPGJVAVXLMBC-WCBMZHEXSA-N -1 0 186.251 1.792 50 0 ADAARM C[C@@H]1Oc2ccccc2O[C@@H]1C(=O)[O-] 477611 351280980 /nfs/dbraw/zinc/28/09/80/351280980.db2.gz PBEHOGACXXHTFO-RCOVLWMOSA-N -1 0 194.186 1.300 50 0 in-vitro ADAARM C[C@@H]1Oc2ccccc2O[C@H]1C(=O)[O-] 477613 351281302 /nfs/dbraw/zinc/28/13/02/351281302.db2.gz PBEHOGACXXHTFO-IMTBSYHQSA-N -1 0 194.186 1.300 50 0 in-vitro ADAARM C[C@@]1(C(=O)[O-])CCCCCC[C@H]1O 478220 351281504 /nfs/dbraw/zinc/28/15/04/351281504.db2.gz BGGPGJVAVXLMBC-PSASIEDQSA-N -1 0 186.251 1.792 50 0 ADAARM C[C@@H]1CCc2onc(C(=O)[O-])c2C1 818996 351282475 /nfs/dbraw/zinc/28/24/75/351282475.db2.gz JEQXRRWEGDTRIC-RXMQYKEDSA-N -1 0 181.191 1.498 50 0 in-vitro ADAARM C[C@@]1(C(=O)[O-])C[C@H]2C=C[C@@H]1C2 1043430 351284112 /nfs/dbraw/zinc/28/41/12/351284112.db2.gz JIHFJSOMLKXSSQ-LKEWCRSYSA-N -1 0 152.193 1.673 50 0 ADAARM O=Cc1cc(Cl)cc(C=O)c1[O-] 1081410 351284407 /nfs/dbraw/zinc/28/44/07/351284407.db2.gz MYHXSDYZVOKOAT-UHFFFAOYSA-N -1 0 184.578 1.671 50 0 ADAARM C[C@@H]1CCC[C@@H]1CC(=O)[O-] 1442751 351285051 /nfs/dbraw/zinc/28/50/51/351285051.db2.gz LTGYZEGVCXVRLE-RNFRBKRXSA-N -1 0 142.198 1.897 50 0 in-vitro ADAARM C[C@@H]1CCC[C@H]1CC(=O)[O-] 1442749 351285212 /nfs/dbraw/zinc/28/52/12/351285212.db2.gz LTGYZEGVCXVRLE-RQJHMYQMSA-N -1 0 142.198 1.897 50 0 in-vitro ADAARM CCO[C@@H]1C[C@H](C)SC(=S)[N-]1 1409967 351285232 /nfs/dbraw/zinc/28/52/32/351285232.db2.gz IHXUKHMHAOKDFT-NTSWFWBYSA-N -1 0 191.321 1.749 50 0 ADAARM CCO[C@H]1C[C@@H](C)SC(=S)[N-]1 1409964 351285452 /nfs/dbraw/zinc/28/54/52/351285452.db2.gz IHXUKHMHAOKDFT-RITPCOANSA-N -1 0 191.321 1.749 50 0 ADAARM O=Cc1c([S-])nc2sccn12 1384864 351285292 /nfs/dbraw/zinc/28/52/92/351285292.db2.gz DSINZPVCOKCEGT-UHFFFAOYSA-N -1 0 184.245 1.497 50 0 ADAARM O=Cc1ccnc2c(O)cccc12 1526836 351286295 /nfs/dbraw/zinc/28/62/95/351286295.db2.gz PYOVEJVKZRJJQK-UHFFFAOYSA-N -1 0 173.171 1.753 50 0 ADAARM O=P([O-])([O-])Oc1ccccc1 1529512 351286367 /nfs/dbraw/zinc/28/63/67/351286367.db2.gz CMPQUABWPXYYSH-UHFFFAOYSA-N -1 0 174.092 1.158 50 0 in-vivo ADAARM O=S(=O)([O-])/C=C/c1ccccc1 1561886 351287049 /nfs/dbraw/zinc/28/70/49/351287049.db2.gz AGBXYHCHUYARJY-VOTSOKGWSA-N -1 0 184.216 1.545 50 0 in-vitro ADAARM CC(C)C(=O)CCC(=O)[O-] 1575049 351288546 /nfs/dbraw/zinc/28/85/46/351288546.db2.gz GQWLYLDUDAANSJ-UHFFFAOYSA-N -1 0 144.170 1.076 50 0 ADAARM S=c1[n-]cnc2ncncc12 1590038 351289306 /nfs/dbraw/zinc/28/93/06/351289306.db2.gz QFLIYZSAUNUZEX-UHFFFAOYSA-N -1 0 164.193 1.082 50 0 ADAARM O=S(=O)([O-])Cc1ccccc1 1593155 351289311 /nfs/dbraw/zinc/28/93/11/351289311.db2.gz NIXKBAZVOQAHGC-UHFFFAOYSA-N -1 0 172.205 1.074 50 0 in-vivo ADAARM C[C@@H](Oc1ccc(CO)cc1)C(=O)[O-] 1605580 351289772 /nfs/dbraw/zinc/28/97/72/351289772.db2.gz JAGQEBFPJYEGCS-SSDOTTSWSA-N -1 0 196.202 1.031 50 0 ADAARM O=S(=O)([O-])CCc1ccccc1 1604315 351290148 /nfs/dbraw/zinc/29/01/48/351290148.db2.gz ZTJLYUVAFAMUKO-UHFFFAOYSA-N -1 0 186.232 1.117 50 0 ADAARM C[C@@H]1CCC[C@H]1C(=O)[O-] 1602498 351290278 /nfs/dbraw/zinc/29/02/78/351290278.db2.gz YDUMDNFZGQAOJB-PHDIDXHHSA-N -1 0 128.171 1.507 50 0 in-vitro ADAARM O=Cc1ccc(/C=C/C(=O)[O-])cc1 1620999 351290636 /nfs/dbraw/zinc/29/06/36/351290636.db2.gz LBOUHDMYVURTMA-AATRIKPKSA-N -1 0 176.171 1.597 50 0 in-vitro ADAARM CC[C@@H](C(=O)[O-])c1ccc(N)cc1 1641465 351291466 /nfs/dbraw/zinc/29/14/66/351291466.db2.gz WAPLXGPARWRGJO-SECBINFHSA-N -1 0 179.219 1.847 50 0 in-vitro ADAARM CCOc1ccccc1CC(=O)[O-] 1648958 351291571 /nfs/dbraw/zinc/29/15/71/351291571.db2.gz ABROWERIMKBDEW-UHFFFAOYSA-N -1 0 180.203 1.712 50 0 in-vitro ADAARM O=S(=O)([O-])c1ccc(F)cc1 1675809 351293220 /nfs/dbraw/zinc/29/32/20/351293220.db2.gz WVSYONICNIDYBE-UHFFFAOYSA-N -1 0 176.168 1.072 50 0 in-vitro ADAARM O=S(=O)([O-])c1ccc2c(c1)CCC2 1691219 351294716 /nfs/dbraw/zinc/29/47/16/351294716.db2.gz AILKKOPVJSGLJK-UHFFFAOYSA-N -1 0 198.243 1.422 50 0 ADAARM CC(=O)Nc1cccc(C(=O)[O-])c1O 1701208 351296105 /nfs/dbraw/zinc/29/61/05/351296105.db2.gz QTFUPIICBHXPRL-UHFFFAOYSA-N -1 0 195.174 1.049 50 0 ADAARM O=S(=O)([O-])c1ccc(Cl)cc1 1700242 351296135 /nfs/dbraw/zinc/29/61/35/351296135.db2.gz RJWBTWIBUIGANW-UHFFFAOYSA-N -1 0 192.623 1.587 50 0 in-vitro ADAARM CCO[C@@H](C(=O)[O-])c1ccccc1 1707323 351296718 /nfs/dbraw/zinc/29/67/18/351296718.db2.gz XBLYVSAKBBNYDO-SECBINFHSA-N -1 0 180.203 1.849 50 0 in-vitro ADAARM O=Cc1ccc([O-])c2ncccc12 1711209 351296878 /nfs/dbraw/zinc/29/68/78/351296878.db2.gz LIADJWREMDHKHQ-UHFFFAOYSA-N -1 0 173.171 1.753 50 0 in-vitro ADAARM S=c1[n-]nnn1C1CCCCC1 1720655 351297626 /nfs/dbraw/zinc/29/76/26/351297626.db2.gz UFYPTOJTJONMJG-UHFFFAOYSA-N -1 0 184.268 1.467 50 0 ADAARM O=[P@@]([O-])(O)CCc1ccccc1 1725600 351297634 /nfs/dbraw/zinc/29/76/34/351297634.db2.gz BFDYSJCMAFSRDH-UHFFFAOYSA-N -1 0 186.147 1.407 50 0 ADAARM C[C@@]1(C(=O)[O-])O[C@H]1c1ccccc1 1733942 351298505 /nfs/dbraw/zinc/29/85/05/351298505.db2.gz UPEAOFCHTFWNFG-WCBMZHEXSA-N -1 0 178.187 1.601 50 0 in-vitro ADAARM CCOCc1ccc(C(=O)[O-])cc1 1745801 351298560 /nfs/dbraw/zinc/29/85/60/351298560.db2.gz XSNKLGMYKSJLHQ-UHFFFAOYSA-N -1 0 180.203 1.921 50 0 in-vitro ADAARM C[C@@]1(C(=O)[O-])O[C@@H]1c1ccccc1 1733940 351298591 /nfs/dbraw/zinc/29/85/91/351298591.db2.gz UPEAOFCHTFWNFG-PSASIEDQSA-N -1 0 178.187 1.601 50 0 in-vitro ADAARM CC(C)C[C@H](F)C(=O)[O-] 1736846 351298771 /nfs/dbraw/zinc/29/87/71/351298771.db2.gz XJSHQHONRQJNKY-YFKPBYRVSA-N -1 0 134.150 1.455 50 0 ADAARM CC(C)(O)c1ccc(C(=O)[O-])cc1 1733943 351298781 /nfs/dbraw/zinc/29/87/81/351298781.db2.gz SLFZJKUFAVHARP-UHFFFAOYSA-N -1 0 180.203 1.612 50 0 ADAARM CC[C@@H](C)CCC(=O)[O-] 1767965 351299462 /nfs/dbraw/zinc/29/94/62/351299462.db2.gz DIVCBWJKVSFZKJ-ZCFIWIBFSA-N -1 0 130.187 1.897 50 0 in-vitro ADAARM CC[C@@H](C(=O)[O-])C1(O)CCCCC1 1842749 351300399 /nfs/dbraw/zinc/30/03/99/351300399.db2.gz NIVFTEMPSCMWDE-QMMMGPOBSA-N -1 0 186.251 1.792 50 0 in-man ADAARM O=S(=O)([O-])c1nc2ccccc2o1 1896412 351300414 /nfs/dbraw/zinc/30/04/14/351300414.db2.gz ZZMLJFHHPQXEQR-UHFFFAOYSA-N -1 0 199.187 1.075 50 0 ADAARM CC(C)COC(=S)[S-] 2019878 351301084 /nfs/dbraw/zinc/30/10/84/351301084.db2.gz KOVPITHBHSZRLT-UHFFFAOYSA-N -1 0 150.268 1.874 50 0 ADAARM CC(C)C1CC(C(=O)[O-])C1 2019680 351301494 /nfs/dbraw/zinc/30/14/94/351301494.db2.gz SIDXWUAGUXXTNA-UHFFFAOYSA-N -1 0 142.198 1.753 50 0 ADAARM C[C@@H](OCc1ccccc1)C(=O)[O-] 2044339 351303068 /nfs/dbraw/zinc/30/30/68/351303068.db2.gz XWAVPOFYNPXXEL-MRVPVSSYSA-N -1 0 180.203 1.676 50 0 in-vitro ADAARM C[C@@]1(C(=O)[O-])CC1(Cl)Cl 2140843 351304003 /nfs/dbraw/zinc/30/40/03/351304003.db2.gz BIUUWIKPBYWKEQ-BYPYZUCNSA-N -1 0 169.007 1.655 50 0 in-vitro ADAARM O=[P@@]([O-])(O)Cc1ccccc1 2168364 351304228 /nfs/dbraw/zinc/30/42/28/351304228.db2.gz OGBVRMYSNSKIEF-UHFFFAOYSA-N -1 0 172.120 1.364 50 0 in-vitro ADAARM CCOc1cccc(CC(=O)[O-])c1 2149648 351304556 /nfs/dbraw/zinc/30/45/56/351304556.db2.gz HRFLULLBPLPBSW-UHFFFAOYSA-N -1 0 180.203 1.712 50 0 ADAARM Cc1ccc(CC(=O)[O-])cc1F 2382217 351306168 /nfs/dbraw/zinc/30/61/68/351306168.db2.gz YECYDEGFKJWADM-UHFFFAOYSA-N -1 0 168.167 1.761 50 0 in-vitro ADAARM Cc1ccc(F)cc1CC(=O)[O-] 2382208 351306208 /nfs/dbraw/zinc/30/62/08/351306208.db2.gz BPWHUOQJJZVQLO-UHFFFAOYSA-N -1 0 168.167 1.761 50 0 in-vitro ADAARM Cc1ccc(C(=O)[O-])c(F)c1F 2382363 351306267 /nfs/dbraw/zinc/30/62/67/351306267.db2.gz ANVIYYKETYLSRV-UHFFFAOYSA-N -1 0 172.130 1.971 50 0 in-vitro ADAARM [O-]c1cc(F)cnc1Cl 2384091 351306355 /nfs/dbraw/zinc/30/63/55/351306355.db2.gz QGIBCEFTNKAIAZ-UHFFFAOYSA-N -1 0 147.536 1.580 50 0 in-vitro ADAARM Cc1ccc(CC(=O)[O-])c(F)c1F 2382371 351306403 /nfs/dbraw/zinc/30/64/03/351306403.db2.gz XYMLKJRXFGXFCJ-UHFFFAOYSA-N -1 0 186.157 1.900 50 0 ADAARM S=c1[n-]nc(Cc2ccccc2)o1 2379869 351306574 /nfs/dbraw/zinc/30/65/74/351306574.db2.gz ARGIBMBTIISQNH-UHFFFAOYSA-N -1 0 192.243 1.949 50 0 in-vivo ADAARM OCc1ccc([S-])cc1 2390228 351307329 /nfs/dbraw/zinc/30/73/29/351307329.db2.gz XBKHQENGCLDART-UHFFFAOYSA-N -1 0 140.207 1.468 50 0 in-vitro ADAARM O=Cc1ccc([O-])cc1Cl 2510171 351308186 /nfs/dbraw/zinc/30/81/86/351308186.db2.gz ZMOMCILMBYEGLD-UHFFFAOYSA-N -1 0 156.568 1.858 50 0 ADAARM C[C@@H](Oc1ccccc1C=O)C(=O)[O-] 2522310 351308373 /nfs/dbraw/zinc/30/83/73/351308373.db2.gz UHVYCNOOAXDXHZ-SSDOTTSWSA-N -1 0 194.186 1.351 50 0 in-vitro ADAARM O=Cc1cc(F)cc(F)c1[O-] 2525741 351308984 /nfs/dbraw/zinc/30/89/84/351308984.db2.gz QGSAZWCEHUYVMW-UHFFFAOYSA-N -1 0 158.103 1.483 50 0 in-vitro ADAARM O=Cc1cc(F)cc(Cl)c1[O-] 2525788 351309571 /nfs/dbraw/zinc/30/95/71/351309571.db2.gz VHXIEGGPMOEWNK-UHFFFAOYSA-N -1 0 174.558 1.997 50 0 in-vitro ADAARM C[C@@](O)(Cc1ccccc1)C(=O)[O-] 2547645 351309951 /nfs/dbraw/zinc/30/99/51/351309951.db2.gz IBIBMVNOBCIJNU-SNVBAGLBSA-N -1 0 180.203 1.065 50 0 in-vitro ADAARM OCc1cc(F)ccc1[S-] 2539089 351310042 /nfs/dbraw/zinc/31/00/42/351310042.db2.gz IGEXHILBHGLPBB-UHFFFAOYSA-N -1 0 158.197 1.607 50 0 ADAARM O=Cc1cc([O-])c(F)c(F)c1 2539968 351310062 /nfs/dbraw/zinc/31/00/62/351310062.db2.gz AHLQVIZDRGIKHH-UHFFFAOYSA-N -1 0 158.103 1.483 50 0 in-vitro ADAARM C[C@@](O)(C(=O)[O-])c1ccc(F)cc1 2547703 351310073 /nfs/dbraw/zinc/31/00/73/351310073.db2.gz ZZCVUIWOTANGSM-VIFPVBQESA-N -1 0 184.166 1.118 50 0 ADAARM O=Cc1ccc(F)c(C(=O)[O-])c1 2540323 351310414 /nfs/dbraw/zinc/31/04/14/351310414.db2.gz XZUFXXPSLGVLFC-UHFFFAOYSA-N -1 0 168.123 1.336 50 0 in-vitro ADAARM OCc1ccc(O)cc1Cl 2561213 351310975 /nfs/dbraw/zinc/31/09/75/351310975.db2.gz BDQASBWZSSWBCP-UHFFFAOYSA-N -1 0 158.584 1.538 50 0 in-vitro ADAARM CCOc1cc(C(=O)[O-])ccc1OC 2565004 351311922 /nfs/dbraw/zinc/31/19/22/351311922.db2.gz DMSAIFTWQMXOBE-UHFFFAOYSA-N -1 0 196.202 1.792 50 0 in-vitro ADAARM CCOc1cc(CC(=O)[O-])ccc1O 2566065 351312372 /nfs/dbraw/zinc/31/23/72/351312372.db2.gz QVXSHYZATYQYGE-UHFFFAOYSA-N -1 0 196.202 1.418 50 0 in-vitro ADAARM CCOc1ccc(O)c(C(=O)[O-])c1 2566004 351312412 /nfs/dbraw/zinc/31/24/12/351312412.db2.gz ZZKFPIOJAOEMQL-UHFFFAOYSA-N -1 0 182.175 1.489 50 0 ADAARM O=Cc1ccc([O-])c(F)c1 2566026 351312418 /nfs/dbraw/zinc/31/24/18/351312418.db2.gz QSBHJTCAPWOIIE-UHFFFAOYSA-N -1 0 140.113 1.344 50 0 in-vitro ADAARM C[C@@H](OC(=O)c1ccccc1)C(=O)[O-] 2566181 351312435 /nfs/dbraw/zinc/31/24/35/351312435.db2.gz GGHUPYLTAYIGHK-SSDOTTSWSA-N -1 0 194.186 1.317 50 0 ADAARM CC(C)C[C@H](C)C(=O)[O-] 2578837 351313393 /nfs/dbraw/zinc/31/33/93/351313393.db2.gz XMKDPSQQDXTCCK-LURJTMIESA-N -1 0 130.187 1.753 50 0 in-vitro ADAARM CC[C@@H](C)[C@H](C)C(=O)[O-] 2578836 351313453 /nfs/dbraw/zinc/31/34/53/351313453.db2.gz LBUDVZDSWKZABS-RITPCOANSA-N -1 0 130.187 1.753 50 0 in-vitro,metabolite ADAARM O=[P@@]([O-])(O)[C@H]1C=Cc2ccccc21 2573720 351313507 /nfs/dbraw/zinc/31/35/07/351313507.db2.gz OFFLJKPNVQXOFL-VIFPVBQESA-N -1 0 196.142 1.932 50 0 ADAARM CC[C@@H](C(=O)[O-])n1cc(Cl)cn1 2731941 351313983 /nfs/dbraw/zinc/31/39/83/351313983.db2.gz NQGXFNDVJVYKNU-LURJTMIESA-N -1 0 188.614 1.572 50 0 ADAARM CC(C)CC(=O)c1c[nH]c(C(=O)[O-])c1 2597301 351314339 /nfs/dbraw/zinc/31/43/39/351314339.db2.gz DIEDQONRVPGUNR-UHFFFAOYSA-N -1 0 195.218 1.942 50 0 ADAARM CCOc1ncccc1C(=O)[O-] 2582031 351314625 /nfs/dbraw/zinc/31/46/25/351314625.db2.gz XCMJQQOMGWGGSI-UHFFFAOYSA-N -1 0 167.164 1.179 50 0 in-vitro ADAARM CC(C)C(=O)NOC(C)(C)C 3132393 351316822 /nfs/dbraw/zinc/31/68/22/351316822.db2.gz LMVCSHFTGRYQNW-UHFFFAOYSA-N -1 0 159.229 1.489 50 0 ADAARM CCO[C@](F)(C(=O)[O-])C(F)(F)F 3121679 351317015 /nfs/dbraw/zinc/31/70/15/351317015.db2.gz OAPYPQDPSHYGHN-SCSAIBSYSA-N -1 0 190.092 1.336 50 0 ADAARM C[C@@H]1C=CCC[C@@H]1C(=O)[O-] 3641954 351317976 /nfs/dbraw/zinc/31/79/76/351317976.db2.gz YEOSVLLFIBOGLI-RQJHMYQMSA-N -1 0 140.182 1.673 50 0 ADAARM C[C@@H]1C=CCC[C@H]1C(=O)[O-] 3641952 351318526 /nfs/dbraw/zinc/31/85/26/351318526.db2.gz YEOSVLLFIBOGLI-RNFRBKRXSA-N -1 0 140.182 1.673 50 0 ADAARM CCO[C@H]1C[C@H](C)SC(=S)[N-]1 3764773 351320122 /nfs/dbraw/zinc/32/01/22/351320122.db2.gz IHXUKHMHAOKDFT-WDSKDSINSA-N -1 0 191.321 1.749 50 0 ADAARM CCO[C@@H]1C[C@@H](C)SC(=S)[N-]1 3764772 351320775 /nfs/dbraw/zinc/32/07/75/351320775.db2.gz IHXUKHMHAOKDFT-PHDIDXHHSA-N -1 0 191.321 1.749 50 0 ADAARM CCOc1ccc(C(=O)[O-])cn1 3883049 351322676 /nfs/dbraw/zinc/32/26/76/351322676.db2.gz RAMUDXNFZBUNHO-UHFFFAOYSA-N -1 0 167.164 1.179 50 0 in-vitro ADAARM O=NN(CC(=O)[O-])c1ccccc1 3882962 351322783 /nfs/dbraw/zinc/32/27/83/351322783.db2.gz YSEVGCXYIMMVIS-UHFFFAOYSA-N -1 0 180.163 1.259 50 0 ADAARM CCOc1cc(CCC(=O)[O-])on1 3883046 351322834 /nfs/dbraw/zinc/32/28/34/351322834.db2.gz OUVVIQHZCFTFQQ-UHFFFAOYSA-N -1 0 185.179 1.091 50 0 ADAARM O=Cc1c(F)cc([O-])cc1F 3880149 351322849 /nfs/dbraw/zinc/32/28/49/351322849.db2.gz ROAQMGJHSNIROA-UHFFFAOYSA-N -1 0 158.103 1.483 50 0 in-vitro ADAARM O=Cc1c(C(=O)[O-])[nH]c2ccccc12 3913669 351323548 /nfs/dbraw/zinc/32/35/48/351323548.db2.gz PRFDLSPESODVAW-UHFFFAOYSA-N -1 0 189.170 1.679 50 0 biogenic,in-vitro ADAARM C[C@@H](Oc1ccc(C=O)cc1)C(=O)[O-] 4045207 351323637 /nfs/dbraw/zinc/32/36/37/351323637.db2.gz OIQBPASRUVCUAN-SSDOTTSWSA-N -1 0 194.186 1.351 50 0 biogenic,in-vitro ADAARM C[C@H](Oc1ccc(C=O)cc1)C(=O)[O-] 4045206 351324188 /nfs/dbraw/zinc/32/41/88/351324188.db2.gz OIQBPASRUVCUAN-ZETCQYMHSA-N -1 0 194.186 1.351 50 0 biogenic,in-vitro ADAARM CCOc1ccc(-c2nn[nH]n2)cc1 4130132 351324694 /nfs/dbraw/zinc/32/46/94/351324694.db2.gz UGEDNALQDLACLM-UHFFFAOYSA-N -1 0 190.206 1.265 50 0 in-vitro ADAARM C[C@@H](Sc1cnccn1)C(=O)[O-] 4110175 351325056 /nfs/dbraw/zinc/32/50/56/351325056.db2.gz UNBFGTANPGWUAR-RXMQYKEDSA-N -1 0 184.220 1.042 50 0 ADAARM S=c1[nH]sc(=S)[nH]1 4170603 351325077 /nfs/dbraw/zinc/32/50/77/351325077.db2.gz OTNSJAUBOYWVEB-UHFFFAOYSA-N -1 0 150.253 1.116 50 0 ADAARM C[C@@H](Oc1ccc(F)cc1)C(=O)[O-] 4204323 351325628 /nfs/dbraw/zinc/32/56/28/351325628.db2.gz WIVLMXDHGGRLMP-ZCFIWIBFSA-N -1 0 184.166 1.678 50 0 in-vitro ADAARM O=Cc1cc(C(=O)[O-])ccc1F 4287726 351326645 /nfs/dbraw/zinc/32/66/45/351326645.db2.gz SKPWEADPCJMLID-UHFFFAOYSA-N -1 0 168.123 1.336 50 0 in-vitro ADAARM [O-]c1cc(F)c(F)cc1F 4262384 351326811 /nfs/dbraw/zinc/32/68/11/351326811.db2.gz ODGMYCITQAIRCI-UHFFFAOYSA-N -1 0 148.083 1.810 50 0 in-vitro ADAARM O=Cc1cc(Cl)c(F)cc1[O-] 4290823 351327660 /nfs/dbraw/zinc/32/76/60/351327660.db2.gz FNSUKVJZMKQSNJ-UHFFFAOYSA-N -1 0 174.558 1.997 50 0 in-vitro ADAARM CCOc1cc(C(=O)[O-])ccn1 4362879 351328860 /nfs/dbraw/zinc/32/88/60/351328860.db2.gz ZGGJYLYCHXPTRY-UHFFFAOYSA-N -1 0 167.164 1.179 50 0 ADAARM CC[C@@H](C(=O)[O-])n1nc(C)cc1C 4553272 351329961 /nfs/dbraw/zinc/32/99/61/351329961.db2.gz CONQUOLOKOQXAX-QMMMGPOBSA-N -1 0 182.223 1.536 50 0 ADAARM CO[C@@H]1C[C@H](C)SC(=S)[N-]1 4555291 351330087 /nfs/dbraw/zinc/33/00/87/351330087.db2.gz AMXBQGMKLKWSLI-CRCLSJGQSA-N -1 0 177.294 1.359 50 0 ADAARM CO[C@H]1C[C@H](C)SC(=S)[N-]1 4555289 351330165 /nfs/dbraw/zinc/33/01/65/351330165.db2.gz AMXBQGMKLKWSLI-WHFBIAKZSA-N -1 0 177.294 1.359 50 0 ADAARM C[C@@H]1C[C@@H](C(=O)[O-])[C@H](C)[C@@H]1C 4565835 351330914 /nfs/dbraw/zinc/33/09/14/351330914.db2.gz OIYJXFRCEZUBTG-WCTZXXKLSA-N -1 0 156.225 1.999 50 0 ADAARM CC(C)CCNC(=O)CCC(=O)[O-] 4598973 351330918 /nfs/dbraw/zinc/33/09/18/351330918.db2.gz VBFPOSUAMHHPHD-UHFFFAOYSA-N -1 0 187.239 1.014 50 0 ADAARM C[C@@]1(C2CC2)C[C@@H]1C(=O)[O-] 4844037 351334107 /nfs/dbraw/zinc/33/41/07/351334107.db2.gz UEHLZRCCIWVHBH-SVRRBLITSA-N -1 0 140.182 1.507 50 0 ADAARM C[C@@H]1Cc2cccc(C(=O)[O-])c2O1 4974779 351336469 /nfs/dbraw/zinc/33/64/69/351336469.db2.gz HWCCVMGTQFWJSS-ZCFIWIBFSA-N -1 0 178.187 1.708 50 0 in-vitro ADAARM C[C@@]1(C(=O)[O-])C=CCCC1 5211586 351340657 /nfs/dbraw/zinc/34/06/57/351340657.db2.gz WMAUMTLIDVHITM-MRVPVSSYSA-N -1 0 140.182 1.817 50 0 ADAARM O=c1ccnc(Nc2ccccc2)[nH]1 5286386 351341188 /nfs/dbraw/zinc/34/11/88/351341188.db2.gz LUXZSFUVMDGVNE-UHFFFAOYSA-N -1 0 187.202 1.514 50 0 ADAARM Oc1cccc2[nH]cnc12 5286233 351341624 /nfs/dbraw/zinc/34/16/24/351341624.db2.gz DODRSIDSXPMYQJ-UHFFFAOYSA-N -1 0 134.138 1.269 50 0 in-vitro ADAARM S=c1[n-][nH]c(=S)s1 5425387 351343334 /nfs/dbraw/zinc/34/33/34/351343334.db2.gz BIGYLAKFCGVRAN-UHFFFAOYSA-N -1 0 150.253 1.116 50 0 in-vitro ADAARM S=c1[n-]nc2ccc(Cl)nn12 5580487 351345039 /nfs/dbraw/zinc/34/50/39/351345039.db2.gz SRYFICSQNBECGO-UHFFFAOYSA-N -1 0 186.627 1.066 50 0 ADAARM CCO[C@H](C(=O)[O-])c1ccccc1 5576085 351345345 /nfs/dbraw/zinc/34/53/45/351345345.db2.gz XBLYVSAKBBNYDO-VIFPVBQESA-N -1 0 180.203 1.849 50 0 in-vitro ADAARM CCSc1n[n-]c(=S)s1 5550023 351345443 /nfs/dbraw/zinc/34/54/43/351345443.db2.gz JLJYQXMUUKOBBO-UHFFFAOYSA-N -1 0 178.307 1.939 50 0 in-vitro ADAARM C[C@@H]1[C@H](C(=O)[O-])C[C@@H](C)[C@H]1C 5673584 351346119 /nfs/dbraw/zinc/34/61/19/351346119.db2.gz OIYJXFRCEZUBTG-OOJXKGFFSA-N -1 0 156.225 1.999 50 0 ADAARM CC(C)CNC(=O)CCCC(=O)[O-] 5907835 351347195 /nfs/dbraw/zinc/34/71/95/351347195.db2.gz IRBQUWHUOVDRPR-UHFFFAOYSA-N -1 0 187.239 1.014 50 0 ADAARM O=S(=O)([O-])C1CCCCC1 5840601 351347311 /nfs/dbraw/zinc/34/73/11/351347311.db2.gz ZHGASCUQXLPSDT-UHFFFAOYSA-N -1 0 164.226 1.207 50 0 ADAARM C[C@@H]1C[C@]2(C)C[C@@H](C(=O)O2)[C@@H]1C(=O)[O-] 5912343 351347401 /nfs/dbraw/zinc/34/74/01/351347401.db2.gz BTIKJPRUQUGBSU-DAGMQNCNSA-N -1 0 198.218 1.049 50 0 biogenic ADAARM O=c1nc(-c2ccccc2)[n-]o1 5934504 351348473 /nfs/dbraw/zinc/34/84/73/351348473.db2.gz LMBDRBXGTCUBIH-UHFFFAOYSA-N -1 0 162.148 1.442 50 0 in-vitro ADAARM O=c1ccoc2cc([O-])ccc12 6093697 351349778 /nfs/dbraw/zinc/34/97/78/351349778.db2.gz WVJCRTSTRGRJJT-UHFFFAOYSA-N -1 0 162.144 1.499 50 0 in-vitro ADAARM O=c1cc([O-])c2ccccc2s1 6117570 351349835 /nfs/dbraw/zinc/34/98/35/351349835.db2.gz OSIDMAJZERBPOJ-UHFFFAOYSA-N -1 0 178.212 1.967 50 0 in-vitro ADAARM O=c1ccoc2cc([O-])cc(O)c12 6119185 351350137 /nfs/dbraw/zinc/35/01/37/351350137.db2.gz NYCXYKOXLNBYID-UHFFFAOYSA-N -1 0 178.143 1.204 50 0 endogenous,in-man ADAARM CC(C)=C1SC([O-])=NC1=O 6606343 351352874 /nfs/dbraw/zinc/35/28/74/351352874.db2.gz QOWVABKYNPDNIM-UHFFFAOYSA-N -1 0 157.194 1.263 50 0 ADAARM C[C@@H](Oc1ccccc1F)C(=O)[O-] 6678534 351353488 /nfs/dbraw/zinc/35/34/88/351353488.db2.gz MMWXPDDADHYFFS-ZCFIWIBFSA-N -1 0 184.166 1.678 50 0 in-vitro ADAARM CCOCc1ccc(C(=O)[O-])o1 6844522 351354107 /nfs/dbraw/zinc/35/41/07/351354107.db2.gz WIVYCKXKKLJCNZ-UHFFFAOYSA-N -1 0 170.164 1.514 50 0 ADAARM O=c1cc([O-])c2cc(F)ccc2[nH]1 6666846 351353602 /nfs/dbraw/zinc/35/36/02/351353602.db2.gz ZFBAAIYKVIMWHY-UHFFFAOYSA-N -1 0 179.150 1.785 50 0 ADAARM S=c1[n-]nnn1Cc1cccs1 7715470 351354734 /nfs/dbraw/zinc/35/47/34/351354734.db2.gz YCUWTEKMYZRDRR-UHFFFAOYSA-N -1 0 198.276 1.072 50 0 ADAARM S=c1[n-]nnn1C1CCCCCC1 7717043 351355069 /nfs/dbraw/zinc/35/50/69/351355069.db2.gz RYUHBXNDCNGGGW-UHFFFAOYSA-N -1 0 198.295 1.857 50 0 ADAARM CC(C)(O)c1cccc(C(=O)[O-])c1 7023250 351355261 /nfs/dbraw/zinc/35/52/61/351355261.db2.gz ODJJXKURUDQRLO-UHFFFAOYSA-N -1 0 180.203 1.612 50 0 in-vitro ADAARM CCOc1ccc(C=O)cc1C(=O)[O-] 8324454 351355394 /nfs/dbraw/zinc/35/53/94/351355394.db2.gz SDCWUCAYRRYQTN-UHFFFAOYSA-N -1 0 194.186 1.596 50 0 in-vitro ADAARM S=c1[n-]nnn1C1CCCC1 6880578 351355433 /nfs/dbraw/zinc/35/54/33/351355433.db2.gz QAKFYVPOKBWZRH-UHFFFAOYSA-N -1 0 170.241 1.077 50 0 in-vitro ADAARM O=c1ccnc(C(F)(F)F)[n-]1 8615585 351356103 /nfs/dbraw/zinc/35/61/03/351356103.db2.gz PDCVDVCPQWFGAX-UHFFFAOYSA-N -1 0 164.086 1.201 50 0 in-vitro ADAARM C[C@@H](Sc1ncccn1)C(=O)[O-] 8362792 351356229 /nfs/dbraw/zinc/35/62/29/351356229.db2.gz BQWWSBHXZPBHMY-RXMQYKEDSA-N -1 0 184.220 1.042 50 0 in-vitro ADAARM CCOc1ccc(C(=O)[O-])cc1N 8703659 351357496 /nfs/dbraw/zinc/35/74/96/351357496.db2.gz HDUINBMMWMTTLC-UHFFFAOYSA-N -1 0 181.191 1.366 50 0 in-vitro ADAARM CC(C)(Nc1ccccc1)C(=O)[O-] 8702849 351357485 /nfs/dbraw/zinc/35/74/85/351357485.db2.gz VPCYMDCQKGJWDO-UHFFFAOYSA-N -1 0 179.219 1.962 50 0 in-vitro ADAARM CCOc1ccc(N)cc1C(=O)[O-] 9239594 351358347 /nfs/dbraw/zinc/35/83/47/351358347.db2.gz KKAGCLHBZFYBOP-UHFFFAOYSA-N -1 0 181.191 1.366 50 0 in-vitro ADAARM CCOCc1cccc(C(=O)[O-])c1 8730757 351358601 /nfs/dbraw/zinc/35/86/01/351358601.db2.gz HUTOBBBKUSLNIF-UHFFFAOYSA-N -1 0 180.203 1.921 50 0 ADAARM O=c1cc(Cl)s[n-]1 9226750 351358825 /nfs/dbraw/zinc/35/88/25/351358825.db2.gz XFIPRDRBFGJGIZ-UHFFFAOYSA-N -1 0 135.575 1.502 50 0 in-vitro ADAARM O=c1[nH]c2ccccc2cc1[O-] 9592675 351359886 /nfs/dbraw/zinc/35/98/86/351359886.db2.gz BERPCVULMUPOER-UHFFFAOYSA-N -1 0 161.160 1.234 50 0 in-vitro ADAARM CC(C)C(=O)N1CCCC[C@@H]1C(=O)[O-] 11638395 351361186 /nfs/dbraw/zinc/36/11/86/351361186.db2.gz MQRWLGCCLNOSLL-MRVPVSSYSA-N -1 0 199.250 1.108 50 0 in-vitro ADAARM CC(C)C(=O)N1CCCC[C@H]1C(=O)[O-] 11638396 351361246 /nfs/dbraw/zinc/36/12/46/351361246.db2.gz MQRWLGCCLNOSLL-QMMMGPOBSA-N -1 0 199.250 1.108 50 0 in-vitro ADAARM C[C@@H]1Cc2cc(CC(=O)[O-])ccc2O1 11729968 351361274 /nfs/dbraw/zinc/36/12/74/351361274.db2.gz BPMMAGXJCCLHSC-SSDOTTSWSA-N -1 0 192.214 1.637 50 0 in-vitro ADAARM O=Cc1c[nH]c2cccc(C(=O)[O-])c12 11919633 351362156 /nfs/dbraw/zinc/36/21/56/351362156.db2.gz GLURRHBQBOQINO-UHFFFAOYSA-N -1 0 189.170 1.679 50 0 biogenic,in-vitro ADAARM CC[C@@H](C)n1nccc1C(=O)[O-] 12357786 351362843 /nfs/dbraw/zinc/36/28/43/351362843.db2.gz KCQPLWZBEBFRJF-ZCFIWIBFSA-N -1 0 168.196 1.552 50 0 ADAARM CCOc1c(OC)cccc1C(=O)[O-] 11955203 351363159 /nfs/dbraw/zinc/36/31/59/351363159.db2.gz NIJJATDBRVDGBE-UHFFFAOYSA-N -1 0 196.202 1.792 50 0 ADAARM O=Cc1ccc([O-])cc1F 12359165 351364038 /nfs/dbraw/zinc/36/40/38/351364038.db2.gz ONRPXRPUBXXCCM-UHFFFAOYSA-N -1 0 140.113 1.344 50 0 in-vitro ADAARM CC[C@@H](C(=O)[O-])n1nccc1C 12396413 351365387 /nfs/dbraw/zinc/36/53/87/351365387.db2.gz KUVOMGRDUQKIEG-ZETCQYMHSA-N -1 0 168.196 1.227 50 0 ADAARM O=[S@]([O-])c1ccc(F)cc1 12403041 351365683 /nfs/dbraw/zinc/36/56/83/351365683.db2.gz SEEUPVOHHNMWEG-UHFFFAOYSA-N -1 0 160.169 1.406 50 0 in-vitro ADAARM O=[S@]([O-])Cc1ccccc1 12503424 351366557 /nfs/dbraw/zinc/36/65/57/351366557.db2.gz NVSONFIVLCXXDH-UHFFFAOYSA-N -1 0 156.206 1.408 50 0 in-vivo ADAARM O=c1[n-]c(=S)[nH]n1-c1ccccc1 12582999 351366613 /nfs/dbraw/zinc/36/66/13/351366613.db2.gz XKXUYBHAJOBULC-UHFFFAOYSA-N -1 0 193.231 1.223 50 0 ADAARM O=c1cc([O-])c2ccc(O)cc2o1 13130109 351367863 /nfs/dbraw/zinc/36/78/63/351367863.db2.gz CYSRKZFPSNZSCS-UHFFFAOYSA-N -1 0 178.143 1.204 50 0 endogenous,in-man ADAARM [O-]C1=C(O)c2nc3ccccc3nc21 13477895 351368601 /nfs/dbraw/zinc/36/86/01/351368601.db2.gz KQYCKLYTVAUTRI-UHFFFAOYSA-N -1 0 186.170 1.885 50 0 ADAARM O=c1nc(-c2ccc(F)cc2)[n-]o1 13534238 351369626 /nfs/dbraw/zinc/36/96/26/351369626.db2.gz ZBECIGMDRLTGJI-UHFFFAOYSA-N -1 0 180.138 1.581 50 0 ADAARM C[C@@](O)(C(=O)[O-])c1cccc(F)c1 13547170 351369774 /nfs/dbraw/zinc/36/97/74/351369774.db2.gz YRQHJHMZTAVAGK-VIFPVBQESA-N -1 0 184.166 1.118 50 0 in-vitro ADAARM CC(C)C[C@@H](C)C(=O)[O-] 13516905 351370042 /nfs/dbraw/zinc/37/00/42/351370042.db2.gz XMKDPSQQDXTCCK-ZCFIWIBFSA-N -1 0 130.187 1.753 50 0 in-vitro ADAARM O=[P@@]([O-])(O)Cc1cccc(F)c1 13542365 351370048 /nfs/dbraw/zinc/37/00/48/351370048.db2.gz FEASAQQGBIZVJR-UHFFFAOYSA-N -1 0 190.110 1.503 50 0 ADAARM C[C@@H]1CCCC[C@H]1C(=O)NCC(=O)[O-] 13609478 351370786 /nfs/dbraw/zinc/37/07/86/351370786.db2.gz ZZWQSFOCJWXTNU-HTQZYQBOSA-N -1 0 199.250 1.014 50 0 ADAARM C[C@@H]1CCCC[C@@H]1C(=O)NCC(=O)[O-] 13609469 351371657 /nfs/dbraw/zinc/37/16/57/351371657.db2.gz ZZWQSFOCJWXTNU-SFYZADRCSA-N -1 0 199.250 1.014 50 0 ADAARM O=C([O-])c1nccc2[nH]ccc12 14401200 351373269 /nfs/dbraw/zinc/37/32/69/351373269.db2.gz KDGNDVIFEUMRNO-UHFFFAOYSA-N -1 0 162.148 1.261 50 0 in-vitro ADAARM CCOc1ccncc1C(=O)[O-] 14507819 351373365 /nfs/dbraw/zinc/37/33/65/351373365.db2.gz AJROXNAIZAXDDR-UHFFFAOYSA-N -1 0 167.164 1.179 50 0 ADAARM CCOCc1ccccc1C(=O)[O-] 14488781 351373622 /nfs/dbraw/zinc/37/36/22/351373622.db2.gz ATDOHRXCJDZRNJ-UHFFFAOYSA-N -1 0 180.203 1.921 50 0 ADAARM O=C([O-])[C@@](F)(Cl)C(F)(F)F 14628551 351374781 /nfs/dbraw/zinc/37/47/81/351374781.db2.gz HHPGRVJNNAIZAR-REOHCLBHSA-N -1 0 180.484 1.538 50 0 ADAARM O=C([O-])[C@](F)(Cl)C(F)(F)F 14628552 351375016 /nfs/dbraw/zinc/37/50/16/351375016.db2.gz HHPGRVJNNAIZAR-UWTATZPHSA-N -1 0 180.484 1.538 50 0 ADAARM O=Cc1ccc([O-])c(F)c1F 14982654 351375576 /nfs/dbraw/zinc/37/55/76/351375576.db2.gz KTGPDDPEVRJSFY-UHFFFAOYSA-N -1 0 158.103 1.483 50 0 in-vitro ADAARM [O-]c1cnccc1Br 14982272 351375928 /nfs/dbraw/zinc/37/59/28/351375928.db2.gz YCVSFCXUHPVAFH-UHFFFAOYSA-N -1 0 173.997 1.550 50 0 in-vitro ADAARM O=Cc1cc(Cl)nc(Cl)c1[O-] 14982620 351376269 /nfs/dbraw/zinc/37/62/69/351376269.db2.gz HPCFBIVANWQGDD-UHFFFAOYSA-N -1 0 192.001 1.907 50 0 ADAARM O=Cc1n[nH]c2ccc(C(=O)[O-])cc12 14984574 351376948 /nfs/dbraw/zinc/37/69/48/351376948.db2.gz MAPWHWRNFRJKFI-UHFFFAOYSA-N -1 0 190.158 1.074 50 0 in-vitro ADAARM O=Cc1n[nH]c2cccc(C(=O)[O-])c12 14984559 351377159 /nfs/dbraw/zinc/37/71/59/351377159.db2.gz DAPWQPGPGVUFLB-UHFFFAOYSA-N -1 0 190.158 1.074 50 0 in-vitro ADAARM C[C@@H](O)c1ccccc1C(=O)[O-] 14989410 351377200 /nfs/dbraw/zinc/37/72/00/351377200.db2.gz GPBOXVCIWMHAJH-ZCFIWIBFSA-N -1 0 166.176 1.438 50 0 ADAARM O=c1cc([O-])c2cc(O)ccc2o1 15047082 351378170 /nfs/dbraw/zinc/37/81/70/351378170.db2.gz ORMYACLDZGAWNY-UHFFFAOYSA-N -1 0 178.143 1.204 50 0 ADAARM O=Cc1c(F)ccc(F)c1[O-] 15444622 351378942 /nfs/dbraw/zinc/37/89/42/351378942.db2.gz PWGMIHBQTCIAKM-UHFFFAOYSA-N -1 0 158.103 1.483 50 0 in-vitro ADAARM CCSc1n[nH]c(=O)[n-]c1=S 16927020 351380174 /nfs/dbraw/zinc/38/01/74/351380174.db2.gz GOVDUFODILYHMW-UHFFFAOYSA-N -1 0 189.265 1.352 50 0 ADAARM O=[S@]([O-])c1cccs1 16932695 351380931 /nfs/dbraw/zinc/38/09/31/351380931.db2.gz AUPDIWFBUOVUGO-UHFFFAOYSA-N -1 0 148.208 1.329 50 0 ADAARM CC(C)Cc1c([O-])[nH]c(=O)[nH]c1=O 17044381 351382800 /nfs/dbraw/zinc/38/28/00/351382800.db2.gz CZERPPISCPPWRA-UHFFFAOYSA-N -1 0 184.195 1.059 50 0 ADAARM S=c1[n-]nnn1Cc1ccccc1 18056483 351383838 /nfs/dbraw/zinc/38/38/38/351383838.db2.gz KPUKRKAPMFWIBV-UHFFFAOYSA-N -1 0 192.247 1.010 50 0 in-vitro ADAARM O=c1cc([O-])c2ccccc2o1 18154848 351385172 /nfs/dbraw/zinc/38/51/72/351385172.db2.gz VXIXUWQIVKSKSA-UHFFFAOYSA-N -1 0 162.144 1.499 50 0 biogenic,in-vivo ADAARM CCSc1ncc(F)c(=O)[n-]1 18155441 351385387 /nfs/dbraw/zinc/38/53/87/351385387.db2.gz LEXFFTVGUGUSMN-UHFFFAOYSA-N -1 0 174.200 1.021 50 0 ADAARM CC(C)(C)O[C@@H]1C[C@H]1C(=O)[O-] 18670204 351386050 /nfs/dbraw/zinc/38/60/50/351386050.db2.gz DDPPJEZOTLIJIK-PHDIDXHHSA-N -1 0 158.197 1.275 50 0 ADAARM C[C@@]1(C(=O)[O-])CCCCO1 19090865 351386874 /nfs/dbraw/zinc/38/68/74/351386874.db2.gz KUHXTIPLGHIAGK-ZETCQYMHSA-N -1 0 144.170 1.030 50 0 in-vitro ADAARM CCS[C@H](C)C(=O)[O-] 19092900 351387391 /nfs/dbraw/zinc/38/73/91/351387391.db2.gz QSPCCDNHTPQDKL-SCSAIBSYSA-N -1 0 134.200 1.213 50 0 in-vitro ADAARM CCS[C@@H](C)C(=O)[O-] 19092898 351387546 /nfs/dbraw/zinc/38/75/46/351387546.db2.gz QSPCCDNHTPQDKL-BYPYZUCNSA-N -1 0 134.200 1.213 50 0 in-vitro ADAARM CC(C)COc1ncccc1C(=O)[O-] 19275077 351388505 /nfs/dbraw/zinc/38/85/05/351388505.db2.gz IYUQLJBOKGMHHS-UHFFFAOYSA-N -1 0 195.218 1.815 50 0 in-vitro ADAARM CC(C)COc1ccc(C(=O)[O-])cn1 19396538 351389662 /nfs/dbraw/zinc/38/96/62/351389662.db2.gz IGGUZPKESUQARQ-UHFFFAOYSA-N -1 0 195.218 1.815 50 0 in-vitro ADAARM C[C@@H](OCC(F)(F)F)C(=O)[O-] 19505934 351390803 /nfs/dbraw/zinc/39/08/03/351390803.db2.gz WLVIHEZFLDLAON-GSVOUGTGSA-N -1 0 172.102 1.038 50 0 in-vitro ADAARM CC(C)CCO[C@@H](C)C(=O)[O-] 19472939 351391227 /nfs/dbraw/zinc/39/12/27/351391227.db2.gz VQNVWLSAOXQIGS-ZETCQYMHSA-N -1 0 160.213 1.522 50 0 in-vitro ADAARM CCO[C@@H](C(=O)[O-])C(C)C 19477714 351391619 /nfs/dbraw/zinc/39/16/19/351391619.db2.gz CXAZWYHOXPIWOA-ZCFIWIBFSA-N -1 0 146.186 1.132 50 0 ADAARM CCO[C@H](C(=O)[O-])C(C)C 19477712 351391622 /nfs/dbraw/zinc/39/16/22/351391622.db2.gz CXAZWYHOXPIWOA-LURJTMIESA-N -1 0 146.186 1.132 50 0 ADAARM CC(C)CCO[C@H](C)C(=O)[O-] 19472941 351391796 /nfs/dbraw/zinc/39/17/96/351391796.db2.gz VQNVWLSAOXQIGS-SSDOTTSWSA-N -1 0 160.213 1.522 50 0 in-vitro ADAARM CC(C)CSCCC(=O)[O-] 19515661 351392130 /nfs/dbraw/zinc/39/21/30/351392130.db2.gz MXMBQSVJABXGDK-UHFFFAOYSA-N -1 0 162.254 1.850 50 0 in-vitro ADAARM C[C@@H]1CCCC[C@H]1OCC(=O)[O-] 19514204 351392163 /nfs/dbraw/zinc/39/21/63/351392163.db2.gz BASUHQLZULYDMP-HTQZYQBOSA-N -1 0 172.224 1.666 50 0 in-vitro ADAARM C[C@@H]1CCCC[C@@H]1OCC(=O)[O-] 19514200 351392188 /nfs/dbraw/zinc/39/21/88/351392188.db2.gz BASUHQLZULYDMP-SFYZADRCSA-N -1 0 172.224 1.666 50 0 in-vitro ADAARM C[C@@H](OC[C@@H]1CCCCO1)C(=O)[O-] 19517900 351392366 /nfs/dbraw/zinc/39/23/66/351392366.db2.gz IRLQQMAIHXIZDR-SFYZADRCSA-N -1 0 188.223 1.045 50 0 in-vitro ADAARM CC(C)CSCC(=O)[O-] 19687378 351393169 /nfs/dbraw/zinc/39/31/69/351393169.db2.gz LVFVEZIBIWUEBW-UHFFFAOYSA-N -1 0 148.227 1.460 50 0 in-vitro ADAARM Oc1ccc([S-])cc1 19735431 351393835 /nfs/dbraw/zinc/39/38/35/351393835.db2.gz BXAVKNRWVKUTLY-UHFFFAOYSA-N -1 0 126.180 1.681 50 0 ADAARM CC(C)CNc1ncccc1C(=O)[O-] 19770004 351394506 /nfs/dbraw/zinc/39/45/06/351394506.db2.gz FGTRGMFIJRDUIB-UHFFFAOYSA-N -1 0 194.234 1.848 50 0 in-vitro ADAARM CC[C@@H](C)Nc1cc(C(=O)[O-])ccn1 19844596 351395482 /nfs/dbraw/zinc/39/54/82/351395482.db2.gz UJINVBFLHIOPES-SSDOTTSWSA-N -1 0 194.234 1.990 50 0 ADAARM CC(C)CNc1cc(C(=O)[O-])ccn1 19844610 351395526 /nfs/dbraw/zinc/39/55/26/351395526.db2.gz VFDQHMAPBJAVSK-UHFFFAOYSA-N -1 0 194.234 1.848 50 0 ADAARM CCS[C@H](C(=O)[O-])C(C)C 19869539 351395556 /nfs/dbraw/zinc/39/55/56/351395556.db2.gz ZKDBUJGDZNEGSV-LURJTMIESA-N -1 0 162.254 1.849 50 0 in-vitro ADAARM CC[C@@H](C)Nc1ncccc1C(=O)[O-] 19844604 351395694 /nfs/dbraw/zinc/39/56/94/351395694.db2.gz JOLIDJBLKCREBS-SSDOTTSWSA-N -1 0 194.234 1.990 50 0 ADAARM O=[S@]([O-])c1ccc(Cl)cc1 19864790 351395833 /nfs/dbraw/zinc/39/58/33/351395833.db2.gz AOQYAMDZQAEDLO-UHFFFAOYSA-N -1 0 176.624 1.921 50 0 in-vitro ADAARM CCS[C@@H](C(=O)[O-])C(C)C 19869540 351395934 /nfs/dbraw/zinc/39/59/34/351395934.db2.gz ZKDBUJGDZNEGSV-ZCFIWIBFSA-N -1 0 162.254 1.849 50 0 in-vitro ADAARM CCSc1cc(C(=O)[O-])ccn1 19869577 351396437 /nfs/dbraw/zinc/39/64/37/351396437.db2.gz KWHSFDDEONYSOT-UHFFFAOYSA-N -1 0 183.232 1.892 50 0 in-vitro ADAARM O=Cc1ccsc1C(=O)[O-] 20032365 351399844 /nfs/dbraw/zinc/39/98/44/351399844.db2.gz RUNMORKVPCSMTK-UHFFFAOYSA-N -1 0 156.162 1.259 50 0 in-vitro ADAARM O=[P@@]([O-])(O)/C=C/c1ccccc1 20057751 351399959 /nfs/dbraw/zinc/39/99/59/351399959.db2.gz PGKQTZHDCHKDQK-VOTSOKGWSA-N -1 0 184.131 1.835 50 0 ADAARM CCOc1ccc(C(=O)[O-])cc1F 20080381 351400307 /nfs/dbraw/zinc/40/03/07/351400307.db2.gz PRBYLMBZCTVHIP-UHFFFAOYSA-N -1 0 184.166 1.923 50 0 ADAARM CCOc1cccc(C(=O)[O-])n1 20357740 351403546 /nfs/dbraw/zinc/40/35/46/351403546.db2.gz FKYXIGUDCJRHRB-UHFFFAOYSA-N -1 0 167.164 1.179 50 0 ADAARM OCc1cccc([S-])c1 20358114 351404298 /nfs/dbraw/zinc/40/42/98/351404298.db2.gz IIPCTBAMTPCGJK-UHFFFAOYSA-N -1 0 140.207 1.468 50 0 ADAARM C[C@@H]1c2ccccc2O[C@@H]1C(=O)[O-] 20596553 351406131 /nfs/dbraw/zinc/40/61/31/351406131.db2.gz BBZMHDNOSCPOHD-MUWHJKNJSA-N -1 0 178.187 1.636 50 0 in-vitro ADAARM Cc1noc(C)c1[C@@H](C)CC(=O)[O-] 20446395 351406346 /nfs/dbraw/zinc/40/63/46/351406346.db2.gz ONAWUTCMNICGKO-YFKPBYRVSA-N -1 0 183.207 1.870 50 0 ADAARM Cc1noc(C)c1[C@H](C)CC(=O)[O-] 20446399 351406006 /nfs/dbraw/zinc/40/60/06/351406006.db2.gz ONAWUTCMNICGKO-RXMQYKEDSA-N -1 0 183.207 1.870 50 0 ADAARM CCOc1cccc(C(=O)[O-])c1O 20593692 351406018 /nfs/dbraw/zinc/40/60/18/351406018.db2.gz PKYUNJWBVAXPMG-UHFFFAOYSA-N -1 0 182.175 1.489 50 0 in-vitro ADAARM C[C@@H]1c2ccccc2O[C@H]1C(=O)[O-] 20596555 351406047 /nfs/dbraw/zinc/40/60/47/351406047.db2.gz BBZMHDNOSCPOHD-HZGVNTEJSA-N -1 0 178.187 1.636 50 0 in-vitro ADAARM C[C@@H](OCCc1ccccc1)C(=O)[O-] 20506718 351406113 /nfs/dbraw/zinc/40/61/13/351406113.db2.gz XGYPBLQQQYXRFN-SECBINFHSA-N -1 0 194.230 1.719 50 0 ADAARM CCc1nc(C)ncc1C(=O)[O-] 20446319 351406150 /nfs/dbraw/zinc/40/61/50/351406150.db2.gz XQRXSIZGVKLXKW-UHFFFAOYSA-N -1 0 166.180 1.046 50 0 in-vitro ADAARM C[C@@H]1CCC[C@H](OCC(=O)[O-])C1 20506762 351406248 /nfs/dbraw/zinc/40/62/48/351406248.db2.gz IWUPRZKKCJLIEJ-SFYZADRCSA-N -1 0 172.224 1.666 50 0 in-vitro ADAARM Cc1cc([S-])ccc1O 21303064 351407413 /nfs/dbraw/zinc/40/74/13/351407413.db2.gz UMJGOCMSBZWCNY-UHFFFAOYSA-N -1 0 140.207 1.989 50 0 in-vitro ADAARM [O-]c1cc(Cl)cnc1F 21981949 351408568 /nfs/dbraw/zinc/40/85/68/351408568.db2.gz OHFSMJDOYAPSOY-UHFFFAOYSA-N -1 0 147.536 1.580 50 0 in-vitro ADAARM [O-]c1ccc2[nH]cnc2c1Cl 21982444 351409183 /nfs/dbraw/zinc/40/91/83/351409183.db2.gz PFMZEDSHSHUKKF-UHFFFAOYSA-N -1 0 168.583 1.922 50 0 in-vitro ADAARM C[C@@H](O)c1cccc(C(=O)[O-])c1 21994820 351409725 /nfs/dbraw/zinc/40/97/25/351409725.db2.gz YKTWYBWPBDPIQI-ZCFIWIBFSA-N -1 0 166.176 1.438 50 0 in-vitro ADAARM CC(C)C/C=C/C(=O)[O-] 21997294 351409955 /nfs/dbraw/zinc/40/99/55/351409955.db2.gz FTHUQCQZQRXJLF-HWKANZROSA-N -1 0 128.171 1.673 50 0 in-vitro ADAARM O=Cc1cc(Cl)c([O-])cc1O 22129866 351412301 /nfs/dbraw/zinc/41/23/01/351412301.db2.gz IPOSHVWRFQTHGK-UHFFFAOYSA-N -1 0 172.567 1.564 50 0 ADAARM CN(C)c1ccc(C(=O)[O-])cc1N 22124338 351412423 /nfs/dbraw/zinc/41/24/23/351412423.db2.gz PGLQAQBVQZBKGD-UHFFFAOYSA-N -1 0 180.207 1.033 50 0 in-vitro ADAARM C[C@@H](Sc1nncs1)C(=O)[O-] 22202919 351413596 /nfs/dbraw/zinc/41/35/96/351413596.db2.gz SFHYUQDITCVKIT-GSVOUGTGSA-N -1 0 190.249 1.103 50 0 in-vitro ADAARM C[C@@H]1[C@@H](C(=O)[O-])[C@@H]1C1CC1 23841096 351416308 /nfs/dbraw/zinc/41/63/08/351416308.db2.gz AIEKCBPJFJEROH-JSKYLQRQSA-N -1 0 140.182 1.363 50 0 ADAARM O=Cc1c[nH]c2cc(C(=O)[O-])ccc12 26423466 351418234 /nfs/dbraw/zinc/41/82/34/351418234.db2.gz SZRGKSIBZRFCBG-UHFFFAOYSA-N -1 0 189.170 1.679 50 0 biogenic,in-vitro ADAARM O=Cc1cccc(/C=C/C(=O)[O-])c1 26544701 351419711 /nfs/dbraw/zinc/41/97/11/351419711.db2.gz PQXAPANLBKXEKT-SNAWJCMRSA-N -1 0 176.171 1.597 50 0 ADAARM CCSCc1cc(C(=O)[O-])no1 26547885 351419842 /nfs/dbraw/zinc/41/98/42/351419842.db2.gz ROUKISNVBXHMEZ-UHFFFAOYSA-N -1 0 187.220 1.626 50 0 in-vitro ADAARM O=Cc1c(F)c(F)c([O-])c(F)c1F 30677900 351421746 /nfs/dbraw/zinc/42/17/46/351421746.db2.gz TVPXYVRDACHTAD-UHFFFAOYSA-N -1 0 194.083 1.761 50 0 in-vitro ADAARM C[C@@H](c1ccccc1)[C@H](O)C(=O)[O-] 31170147 351423113 /nfs/dbraw/zinc/42/31/13/351423113.db2.gz QLCVGHRWKIOGCM-CBAPKCEASA-N -1 0 180.203 1.236 50 0 in-vitro ADAARM C[C@@H](c1ccccc1)[C@@H](O)C(=O)[O-] 31170141 351423408 /nfs/dbraw/zinc/42/34/08/351423408.db2.gz QLCVGHRWKIOGCM-IONNQARKSA-N -1 0 180.203 1.236 50 0 in-vitro ADAARM C[C@@](O)(CC(=O)[O-])c1ccccc1 32007397 351424672 /nfs/dbraw/zinc/42/46/72/351424672.db2.gz ZCLPSJAOEAKMPO-SNVBAGLBSA-N -1 0 180.203 1.369 50 0 in-vitro ADAARM O=Cc1ccc(F)c([O-])c1F 32192857 351427282 /nfs/dbraw/zinc/42/72/82/351427282.db2.gz NDEDPHKYSOYQOY-UHFFFAOYSA-N -1 0 158.103 1.483 50 0 in-vitro ADAARM O=c1cc([O-])c2cnccc2[nH]1 32201476 351427651 /nfs/dbraw/zinc/42/76/51/351427651.db2.gz CBNDBUJADLVUBV-UHFFFAOYSA-N -1 0 162.148 1.041 50 0 ADAARM O=S([O-])C1CCCCC1 33403964 351430560 /nfs/dbraw/zinc/43/05/60/351430560.db2.gz RVAUVEOTZNLMQL-UHFFFAOYSA-N -1 0 148.227 1.541 50 0 ADAARM O=c1cc([O-])c2ccsc2[nH]1 34068796 351434364 /nfs/dbraw/zinc/43/43/64/351434364.db2.gz WZKFAAIOEBUBFO-UHFFFAOYSA-N -1 0 167.189 1.295 50 0 in-vitro ADAARM C[C@@H](OC1CCCCC1)C(=O)[O-] 34160059 351435671 /nfs/dbraw/zinc/43/56/71/351435671.db2.gz XXSOJJJQCLCSPI-SSDOTTSWSA-N -1 0 172.224 1.809 50 0 in-vitro ADAARM O=[S@@]([O-])c1ccc(F)c(F)c1 34165033 351435785 /nfs/dbraw/zinc/43/57/85/351435785.db2.gz ADGIGZMIEUUTJF-UHFFFAOYSA-N -1 0 178.159 1.545 50 0 ADAARM S=C([S-])NCc1ccco1 34252786 351437133 /nfs/dbraw/zinc/43/71/33/351437133.db2.gz CTWFQNNUJKTUTD-UHFFFAOYSA-N -1 0 173.262 1.584 50 0 ADAARM C[C@@]1(C(=O)[O-])CC1(F)F 34347221 351438927 /nfs/dbraw/zinc/43/89/27/351438927.db2.gz HLFLYOQLHYYNLT-BYPYZUCNSA-N -1 0 136.097 1.116 50 0 in-vitro ADAARM C[C@@]1(C(=O)[O-])C[C@]1(F)Cl 34348300 351439146 /nfs/dbraw/zinc/43/91/46/351439146.db2.gz SNBFEECZTLYGBU-CRCLSJGQSA-N -1 0 152.552 1.386 50 0 in-vitro ADAARM O=[P@@]([O-])(O)Cc1ccc(F)cc1 34410480 351439925 /nfs/dbraw/zinc/43/99/25/351439925.db2.gz RHUKKXTWNWQHJT-UHFFFAOYSA-N -1 0 190.110 1.503 50 0 ADAARM Cc1c(Cl)ccnc1C(=O)[O-] 34454691 351440506 /nfs/dbraw/zinc/44/05/06/351440506.db2.gz ASZXAHFQIARKCC-UHFFFAOYSA-N -1 0 171.583 1.742 50 0 ADAARM O=S(=O)([O-])c1cccc(Cl)c1 34496508 351441328 /nfs/dbraw/zinc/44/13/28/351441328.db2.gz IQOJIHIRSVQTJJ-UHFFFAOYSA-N -1 0 192.623 1.587 50 0 ADAARM O=Cc1c[nH]c2ccc(C(=O)[O-])cc12 34497108 351441504 /nfs/dbraw/zinc/44/15/04/351441504.db2.gz TUXSUQLMUWDUDS-UHFFFAOYSA-N -1 0 189.170 1.679 50 0 biogenic ADAARM O=Cc1c(O)ccc2n[nH]cc12 34558577 351442652 /nfs/dbraw/zinc/44/26/52/351442652.db2.gz VNDOZSGMSABEDX-UHFFFAOYSA-N -1 0 162.148 1.081 50 0 ADAARM O=[S@@]([O-])c1ccc(F)cc1F 34567689 351442664 /nfs/dbraw/zinc/44/26/64/351442664.db2.gz ISBNNCOYCCZBQP-UHFFFAOYSA-N -1 0 178.159 1.545 50 0 ADAARM OCc1ccc2oc(=S)[n-]c2c1 34925149 351445970 /nfs/dbraw/zinc/44/59/70/351445970.db2.gz XSTFYMGUAGPERN-UHFFFAOYSA-N -1 0 181.216 1.609 50 0 ADAARM O=Cc1cc(C(=O)[O-])c(F)cc1F 35570453 351451150 /nfs/dbraw/zinc/45/11/50/351451150.db2.gz YHYYHMVYTOLOLJ-UHFFFAOYSA-N -1 0 186.113 1.476 50 0 in-vitro ADAARM O=[S@@]([O-])c1ccccc1F 36437022 351456652 /nfs/dbraw/zinc/45/66/52/351456652.db2.gz IQBZKCNTYYYQIX-UHFFFAOYSA-N -1 0 160.169 1.406 50 0 ADAARM O=[S@@]([O-])c1cccc(F)c1 36533496 351457407 /nfs/dbraw/zinc/45/74/07/351457407.db2.gz SEFXPGUSSHQBKV-UHFFFAOYSA-N -1 0 160.169 1.406 50 0 in-vitro ADAARM O=Cc1c(Cl)cccc1C(=O)[O-] 36532699 351457505 /nfs/dbraw/zinc/45/75/05/351457505.db2.gz OJIYUFAIWHJJNL-UHFFFAOYSA-N -1 0 184.578 1.851 50 0 ADAARM C[C@@](F)(Br)C(=O)[O-] 36455917 351457509 /nfs/dbraw/zinc/45/75/09/351457509.db2.gz ZTEGOWVITUUIFA-VKHMYHEASA-N -1 0 170.965 1.152 50 0 in-vitro ADAARM O=Cc1ccc(F)c(F)c1[O-] 36533623 351457732 /nfs/dbraw/zinc/45/77/32/351457732.db2.gz ZIDMZOAQFCFSHA-UHFFFAOYSA-N -1 0 158.103 1.483 50 0 in-vitro ADAARM CC(C)CCc1cc(C(=O)[O-])n[nH]1 36473263 351457778 /nfs/dbraw/zinc/45/77/78/351457778.db2.gz CTBFZIBBKPFHDW-UHFFFAOYSA-N -1 0 182.223 1.697 50 0 ADAARM CC(C)C(=O)c1c[nH]c(C(=O)[O-])c1 36945832 351461353 /nfs/dbraw/zinc/46/13/53/351461353.db2.gz ZIKLYMPLUPYUGU-UHFFFAOYSA-N -1 0 181.191 1.552 50 0 ADAARM CCOc1cc(C(=O)[O-])ccc1N 37289498 351465565 /nfs/dbraw/zinc/46/55/65/351465565.db2.gz ZSXBMWHEQHCCRP-UHFFFAOYSA-N -1 0 181.191 1.366 50 0 in-vitro ADAARM CCOc1cccc(C(=O)[O-])c1N 37475574 351468869 /nfs/dbraw/zinc/46/88/69/351468869.db2.gz XAMRRIIZJBMPND-UHFFFAOYSA-N -1 0 181.191 1.366 50 0 ADAARM O=C([O-])C1(Br)CCCC1 37629046 351470870 /nfs/dbraw/zinc/47/08/70/351470870.db2.gz MUSCLEBGQGXIBI-UHFFFAOYSA-N -1 0 193.040 1.779 50 0 in-vitro ADAARM O=C([O-])CCc1nnc(C(F)F)o1 37729297 351472910 /nfs/dbraw/zinc/47/29/10/351472910.db2.gz KOBXYOAENUITRX-UHFFFAOYSA-N -1 0 192.121 1.024 50 0 ADAARM CC(C)(C)NC(=S)[S-] 38223296 351480257 /nfs/dbraw/zinc/48/02/57/351480257.db2.gz QFFINZFFTYSGSI-UHFFFAOYSA-N -1 0 149.284 1.589 50 0 ADAARM CCOc1cccc(C(=O)[O-])c1F 38537028 351482205 /nfs/dbraw/zinc/48/22/05/351482205.db2.gz CQWCJEMORPCATH-UHFFFAOYSA-N -1 0 184.166 1.923 50 0 in-vitro ADAARM C[C@@H]1CC[C@H](C(=O)[O-])C1 39117858 351493590 /nfs/dbraw/zinc/49/35/90/351493590.db2.gz LHJUMZACQNBHRC-RITPCOANSA-N -1 0 128.171 1.507 50 0 in-vitro ADAARM C[C@@H]1CC[C@@H](C(=O)[O-])C1 39117859 351493765 /nfs/dbraw/zinc/49/37/65/351493765.db2.gz LHJUMZACQNBHRC-PHDIDXHHSA-N -1 0 128.171 1.507 50 0 in-vitro ADAARM O=c1[nH]ccc2cc([O-])c(F)cc12 39128418 351494532 /nfs/dbraw/zinc/49/45/32/351494532.db2.gz UMMHPVHCEPFMFM-UHFFFAOYSA-N -1 0 179.150 1.373 50 0 in-vitro ADAARM O=Cc1csc(C(=O)[O-])c1 39200414 351497664 /nfs/dbraw/zinc/49/76/64/351497664.db2.gz NUIXLPFZDJBSRX-UHFFFAOYSA-N -1 0 156.162 1.259 50 0 ADAARM C[C@@H]1CC[C@@H](CC(=O)[O-])C1 39218326 351497899 /nfs/dbraw/zinc/49/78/99/351497899.db2.gz BXPUDAKSSKGBHP-RNFRBKRXSA-N -1 0 142.198 1.897 50 0 in-vitro ADAARM C[C@@H]1CC(=O)CC[C@H]1C(=O)[O-] 39246949 351499216 /nfs/dbraw/zinc/49/92/16/351499216.db2.gz HUZUVHCSCARZQU-IYSWYEEDSA-N -1 0 156.181 1.076 50 0 in-vitro ADAARM C[C@@H]1C=C(C(=O)[O-])CC1 39284750 351500016 /nfs/dbraw/zinc/50/00/16/351500016.db2.gz BHXYEQYQQGUQDU-YFKPBYRVSA-N -1 0 126.155 1.427 50 0 in-vitro ADAARM CCOc1ccc(C(=O)[O-])c(F)c1 39566095 351503038 /nfs/dbraw/zinc/50/30/38/351503038.db2.gz WVXNAAKJFTYOCN-UHFFFAOYSA-N -1 0 184.166 1.923 50 0 ADAARM O=Cc1c(F)cc(C(=O)[O-])cc1F 39953720 351504470 /nfs/dbraw/zinc/50/44/70/351504470.db2.gz FRAXEZGWRAVEIK-UHFFFAOYSA-N -1 0 186.113 1.476 50 0 in-vitro ADAARM CCOc1cnccc1C(=O)[O-] 40447901 351506812 /nfs/dbraw/zinc/50/68/12/351506812.db2.gz QCLRSXUNLYWRRG-UHFFFAOYSA-N -1 0 167.164 1.179 50 0 ADAARM CC[C@@H](C(=O)[O-])C(C)C 40377880 351506833 /nfs/dbraw/zinc/50/68/33/351506833.db2.gz XJCPTWKSNPIJRN-ZCFIWIBFSA-N -1 0 130.187 1.753 50 0 ADAARM O=C([O-])c1ccnc(C2CC2)c1 40542669 351509083 /nfs/dbraw/zinc/50/90/83/351509083.db2.gz QFUFLFJZHFCDLM-UHFFFAOYSA-N -1 0 163.176 1.657 50 0 in-vitro ADAARM C[C@@](O)(CCc1ccccc1)C(=O)[O-] 40733788 351510766 /nfs/dbraw/zinc/51/07/66/351510766.db2.gz DAVARADSUFYREX-LLVKDONJSA-N -1 0 194.230 1.455 50 0 in-vitro ADAARM CC(C)CC(=O)NC(C)(C)C(=O)[O-] 40909383 351511526 /nfs/dbraw/zinc/51/15/26/351511526.db2.gz RMAZLPUAVGGIOI-UHFFFAOYSA-N -1 0 187.239 1.012 50 0 ADAARM CC(C)(NC(=O)C1CCCC1)C(=O)[O-] 40909390 351511927 /nfs/dbraw/zinc/51/19/27/351511927.db2.gz PNNLQYSUTUIWHE-UHFFFAOYSA-N -1 0 199.250 1.156 50 0 in-vitro ADAARM C[C@@H](Sc1ccc(N)cc1)C(=O)[O-] 41049285 351514488 /nfs/dbraw/zinc/51/44/88/351514488.db2.gz WTFJLMGBABSRBM-ZCFIWIBFSA-N -1 0 197.259 1.834 50 0 ADAARM CCOc1cccnc1C(=O)[O-] 42295541 351521100 /nfs/dbraw/zinc/52/11/00/351521100.db2.gz QTVCNUYGSSNMDT-UHFFFAOYSA-N -1 0 167.164 1.179 50 0 in-vitro ADAARM CCOc1ccc(C(=O)[O-])nc1 42784245 351525207 /nfs/dbraw/zinc/52/52/07/351525207.db2.gz MIAFDYLZQGBCMZ-UHFFFAOYSA-N -1 0 167.164 1.179 50 0 in-vitro ADAARM O=C([O-])CC[C@@]1(CCO)CC=CCC1 43198711 351526596 /nfs/dbraw/zinc/52/65/96/351526596.db2.gz YPTQDWIMSYRDLP-LLVKDONJSA-N -1 0 198.262 1.960 50 0 ADAARM O=C([O-])CC[C@]1(CCO)CC=CCC1 43198710 351526881 /nfs/dbraw/zinc/52/68/81/351526881.db2.gz YPTQDWIMSYRDLP-NSHDSACASA-N -1 0 198.262 1.960 50 0 ADAARM CC[C@@H](C)c1ccc(C(=O)[O-])c(=O)[nH]1 43404494 351527809 /nfs/dbraw/zinc/52/78/09/351527809.db2.gz BCEBXQROIIQCON-ZCFIWIBFSA-N -1 0 195.218 1.587 50 0 ADAARM C[C@H](Oc1cccc(CO)c1)C(=O)[O-] 43474625 351528397 /nfs/dbraw/zinc/52/83/97/351528397.db2.gz MQNOWCALMQDTGZ-ZETCQYMHSA-N -1 0 196.202 1.031 50 0 ADAARM C[C@@H](Oc1cccc(CO)c1)C(=O)[O-] 43474627 351528419 /nfs/dbraw/zinc/52/84/19/351528419.db2.gz MQNOWCALMQDTGZ-SSDOTTSWSA-N -1 0 196.202 1.031 50 0 ADAARM CC(C)=CCCC(=O)[O-] 43794379 351534882 /nfs/dbraw/zinc/53/48/82/351534882.db2.gz YJJLHGCCADOOPZ-UHFFFAOYSA-N -1 0 128.171 1.817 50 0 ADAARM O=Cc1n[nH]c2cc(C(=O)[O-])ccc12 44185540 351536599 /nfs/dbraw/zinc/53/65/99/351536599.db2.gz HSRKNZOHAZLZKQ-UHFFFAOYSA-N -1 0 190.158 1.074 50 0 in-vitro ADAARM CC[C@@H](C)n1ncc(C(=O)[O-])c1C 44375165 351537719 /nfs/dbraw/zinc/53/77/19/351537719.db2.gz RUCMWVNTAUNBCU-ZCFIWIBFSA-N -1 0 182.223 1.861 50 0 in-vitro ADAARM O=Cc1c[nH]c2cc(C(=O)[O-])cnc12 44712945 351539902 /nfs/dbraw/zinc/53/99/02/351539902.db2.gz ZDUDEJITPSMUBY-UHFFFAOYSA-N -1 0 190.158 1.074 50 0 in-vitro ADAARM O=c1cc([O-])c2ccc(F)cc2o1 44672070 351539917 /nfs/dbraw/zinc/53/99/17/351539917.db2.gz FSWKHPJLMMGTBV-UHFFFAOYSA-N -1 0 180.134 1.638 50 0 in-vitro ADAARM [O-]c1cc(F)cnc1Br 44563565 351540171 /nfs/dbraw/zinc/54/01/71/351540171.db2.gz AAKDOXBBOURAHH-UHFFFAOYSA-N -1 0 191.987 1.689 50 0 ADAARM CCOc1nc(C)c(C(=O)[O-])s1 49470301 351547498 /nfs/dbraw/zinc/54/74/98/351547498.db2.gz MAHSJHUBTQGPIC-UHFFFAOYSA-N -1 0 187.220 1.548 50 0 ADAARM C[C@@]1(CC(=O)[O-])CCCC(=O)C1 45072292 351541930 /nfs/dbraw/zinc/54/19/30/351541930.db2.gz KRQDTGNRVHFLHT-SECBINFHSA-N -1 0 170.208 1.611 50 0 ADAARM CC[C@@H](C)Oc1cc(C(=O)[O-])ccn1 48264090 351545852 /nfs/dbraw/zinc/54/58/52/351545852.db2.gz NXRLBXTVLZAZCP-SSDOTTSWSA-N -1 0 195.218 1.957 50 0 in-vitro ADAARM CC(C)CCn1cc(C(=O)[O-])nn1 50213448 351553072 /nfs/dbraw/zinc/55/30/72/351553072.db2.gz LAFNDYUABHITNU-UHFFFAOYSA-N -1 0 183.211 1.022 50 0 in-vitro ADAARM CC(C)COc1cccc(C(=O)[O-])n1 51041555 351556740 /nfs/dbraw/zinc/55/67/40/351556740.db2.gz SWMLTKZPHKSBPC-UHFFFAOYSA-N -1 0 195.218 1.815 50 0 in-vitro ADAARM CC(C)C[C@@H]1C[C@H]1C(=O)[O-] 52126747 351563602 /nfs/dbraw/zinc/56/36/02/351563602.db2.gz XYATXWHMMPLPGT-RNFRBKRXSA-N -1 0 142.198 1.753 50 0 ADAARM CC[C@@H](C(=O)[O-])[C@@H](O)c1ccccc1 52261256 351564836 /nfs/dbraw/zinc/56/48/36/351564836.db2.gz DWAHQOXLHCVMBE-ZJUUUORDSA-N -1 0 194.230 1.831 50 0 ADAARM CC[C@@H](C(=O)[O-])c1cccnc1 52232805 351565109 /nfs/dbraw/zinc/56/51/09/351565109.db2.gz OYWLHXWHKLWRLW-MRVPVSSYSA-N -1 0 165.192 1.660 50 0 ADAARM CCOc1c(F)cccc1C(=O)[O-] 54187824 351571430 /nfs/dbraw/zinc/57/14/30/351571430.db2.gz SZLUDJWZMVNQHK-UHFFFAOYSA-N -1 0 184.166 1.923 50 0 in-vitro ADAARM CCSc1nccnc1C(=O)[O-] 54553756 351573776 /nfs/dbraw/zinc/57/37/76/351573776.db2.gz YOWCEMKLAYITIH-UHFFFAOYSA-N -1 0 184.220 1.287 50 0 ADAARM CC(C)COc1nccnc1C(=O)[O-] 54553054 351574168 /nfs/dbraw/zinc/57/41/68/351574168.db2.gz DMEOVHYJNAVDNC-UHFFFAOYSA-N -1 0 196.206 1.210 50 0 ADAARM COc1ccc(C(=O)[O-])c(C=O)c1 60273787 351582897 /nfs/dbraw/zinc/58/28/97/351582897.db2.gz WUCJEQDCOQYQHH-UHFFFAOYSA-N -1 0 180.159 1.206 50 0 ADAARM CC(C)CC1(C(=O)[O-])CCOCC1 61674681 351583418 /nfs/dbraw/zinc/58/34/18/351583418.db2.gz XLHPBFPOLSJCHJ-UHFFFAOYSA-N -1 0 186.251 1.914 50 0 ADAARM CCOc1ccc(F)c(C(=O)[O-])c1N 62189140 351586276 /nfs/dbraw/zinc/58/62/76/351586276.db2.gz UZHSUMPJDVWQSE-UHFFFAOYSA-N -1 0 199.181 1.505 50 0 in-vitro ADAARM O=[S@@]([O-])c1c(F)ccc(F)c1F 66318835 351592891 /nfs/dbraw/zinc/59/28/91/351592891.db2.gz DXHQYGIRUGIQBZ-UHFFFAOYSA-N -1 0 196.149 1.685 50 0 ADAARM [O-]c1cc(Cl)c(CO)nc1Cl 66054324 351593456 /nfs/dbraw/zinc/59/34/56/351593456.db2.gz YWXKGQHEXLFGDI-UHFFFAOYSA-N -1 0 194.017 1.586 50 0 in-vitro ADAARM Cc1cc(C(=O)[O-])cc(N)c1Cl 67172927 351593995 /nfs/dbraw/zinc/59/39/95/351593995.db2.gz OESMDVRQTJJYMR-UHFFFAOYSA-N -1 0 185.610 1.929 50 0 ADAARM O=c1cc([O-])nc(-c2ccoc2)[nH]1 69625271 351597086 /nfs/dbraw/zinc/59/70/86/351597086.db2.gz VLEYSDGQKNPIED-UHFFFAOYSA-N -1 0 178.147 1.148 50 0 ADAARM CCOc1ccc([S@@](=O)[O-])cc1 71499803 351611819 /nfs/dbraw/zinc/61/18/19/351611819.db2.gz POLIJPSTOUXTJG-UHFFFAOYSA-N -1 0 186.232 1.666 50 0 in-vitro ADAARM CC(C)CNc1cc(C(=O)[O-])ncn1 71506973 351611845 /nfs/dbraw/zinc/61/18/45/351611845.db2.gz BIDWKBQUPWABFZ-UHFFFAOYSA-N -1 0 195.222 1.243 50 0 ADAARM CC(C)(Cc1ccncc1)C(=O)[O-] 71497703 351611915 /nfs/dbraw/zinc/61/19/15/351611915.db2.gz HBEJOCJRSJAFIX-UHFFFAOYSA-N -1 0 179.219 1.735 50 0 ADAARM O=[P@]([O-])(O)Cc1ccc(O)cc1 71773906 351612786 /nfs/dbraw/zinc/61/27/86/351612786.db2.gz ZHBRSHSRMYZHLS-UHFFFAOYSA-N -1 0 188.119 1.070 50 0 in-vitro ADAARM O=c1[n-]c(=S)nc2ccccn12 71773354 351612806 /nfs/dbraw/zinc/61/28/06/351612806.db2.gz RIOLMTBQALJXCK-UHFFFAOYSA-N -1 0 179.204 1.164 50 0 ADAARM COc1cccc([C@H](OC)C(=O)[O-])c1 71607095 351612818 /nfs/dbraw/zinc/61/28/18/351612818.db2.gz MJQJGHVSTUVGEA-VIFPVBQESA-N -1 0 196.202 1.467 50 0 ADAARM O=S(=O)([O-])c1cc2ccccc2o1 71622156 351612907 /nfs/dbraw/zinc/61/29/07/351612907.db2.gz LFQDZSZMCJKAHG-UHFFFAOYSA-N -1 0 198.199 1.680 50 0 ADAARM CCO[C@@H](CC(=O)[O-])C1=CCCC1 71790868 351613664 /nfs/dbraw/zinc/61/36/64/351613664.db2.gz HEHAIHJUQBKJKD-VIFPVBQESA-N -1 0 184.235 1.977 50 0 in-vitro ADAARM O=Cc1ccc([O-])c(Cl)n1 71788946 351613836 /nfs/dbraw/zinc/61/38/36/351613836.db2.gz KNVHDPIGEREOOU-UHFFFAOYSA-N -1 0 157.556 1.253 50 0 ADAARM O=c1[n-]c(-c2ccccn2)ncc1F 71864214 351613853 /nfs/dbraw/zinc/61/38/53/351613853.db2.gz BJOCYMYWLSJILM-UHFFFAOYSA-N -1 0 191.165 1.383 50 0 ADAARM CCO[C@H](CC(=O)[O-])C1=CCCC1 71790869 351613865 /nfs/dbraw/zinc/61/38/65/351613865.db2.gz HEHAIHJUQBKJKD-SECBINFHSA-N -1 0 184.235 1.977 50 0 in-vitro ADAARM O=S(=O)([O-])c1ccc(F)c(F)c1 72194537 351614674 /nfs/dbraw/zinc/61/46/74/351614674.db2.gz BHVOQJHAIJQXNK-UHFFFAOYSA-N -1 0 194.158 1.212 50 0 ADAARM O=Cc1cc(Cl)ncc1[O-] 72190629 351615188 /nfs/dbraw/zinc/61/51/88/351615188.db2.gz HZSDMQCOOUNXRC-UHFFFAOYSA-N -1 0 157.556 1.253 50 0 ADAARM CC(C)COc1cc(C(=O)[O-])n[nH]1 72209322 351616275 /nfs/dbraw/zinc/61/62/75/351616275.db2.gz LHALUPYEFNGNNI-UHFFFAOYSA-N -1 0 184.195 1.143 50 0 ADAARM C[C@@H](c1ccccc1)[C@@](C)(O)C(=O)[O-] 72266529 351618928 /nfs/dbraw/zinc/61/89/28/351618928.db2.gz VHLFCAAQEUXARG-GZMMTYOYSA-N -1 0 194.230 1.626 50 0 in-vitro ADAARM CC(C)C[C@H](C(=O)[O-])n1ccnc1 74300893 351620466 /nfs/dbraw/zinc/62/04/66/351620466.db2.gz PJQNDAFEYAGZDY-MRVPVSSYSA-N -1 0 182.223 1.555 50 0 ADAARM CC(C)Cc1cnccc1CC(=O)[O-] 74248134 351621315 /nfs/dbraw/zinc/62/13/15/351621315.db2.gz GBJZWNHJHGZAGT-UHFFFAOYSA-N -1 0 193.246 1.907 50 0 ADAARM C[C@@H]1C[C@H](C(=O)[O-])CCC1=O 76591491 351625149 /nfs/dbraw/zinc/62/51/49/351625149.db2.gz XXRPOQQKFJTUQF-PHDIDXHHSA-N -1 0 156.181 1.076 50 0 in-vitro ADAARM O=Cc1cc(F)c(C(=O)[O-])c(F)c1 75927705 351625292 /nfs/dbraw/zinc/62/52/92/351625292.db2.gz KUZZMQQMBLSIOJ-UHFFFAOYSA-N -1 0 186.113 1.476 50 0 in-vitro ADAARM O=Cc1c(F)ccc([O-])c1Cl 75926711 351625409 /nfs/dbraw/zinc/62/54/09/351625409.db2.gz GSRXJDYHEMZYIQ-UHFFFAOYSA-N -1 0 174.558 1.997 50 0 ADAARM O=Cc1c(F)ccc(C(=O)[O-])c1F 75927710 351625543 /nfs/dbraw/zinc/62/55/43/351625543.db2.gz QYBCFUZTCWGXAJ-UHFFFAOYSA-N -1 0 186.113 1.476 50 0 in-vitro ADAARM C[C@@H]1CC[C@@](C)(C(=O)[O-])C1 77260355 351626002 /nfs/dbraw/zinc/62/60/02/351626002.db2.gz MNBGIYKPOPYYSB-HTRCEHHLSA-N -1 0 142.198 1.897 50 0 in-vitro ADAARM C[C@@H]1CC[C@](C)(C(=O)[O-])C1 77260357 351626317 /nfs/dbraw/zinc/62/63/17/351626317.db2.gz MNBGIYKPOPYYSB-SVRRBLITSA-N -1 0 142.198 1.897 50 0 in-vitro ADAARM C[C@@]1(C(=O)[O-])CCCS1 78209305 351626573 /nfs/dbraw/zinc/62/65/73/351626573.db2.gz FAWHURBCPDYMLL-LURJTMIESA-N -1 0 146.211 1.357 50 0 in-vitro ADAARM CCCC(CCC)S(=O)(=O)[O-] 78217478 351627239 /nfs/dbraw/zinc/62/72/39/351627239.db2.gz UNDBKFIFRQCZQF-UHFFFAOYSA-N -1 0 180.269 1.843 50 0 ADAARM O=C([O-])C1CC2(CC2)C1 78885426 351628248 /nfs/dbraw/zinc/62/82/48/351628248.db2.gz CVBIZOAMGIAMEP-UHFFFAOYSA-N -1 0 126.155 1.261 50 0 in-vitro ADAARM OCc1cccc(O)c1F 79057785 351628363 /nfs/dbraw/zinc/62/83/63/351628363.db2.gz ZFMHUICCOQUFDS-UHFFFAOYSA-N -1 0 142.129 1.024 50 0 ADAARM CC(C)C1(C(=O)[O-])CCC1 78749484 351628688 /nfs/dbraw/zinc/62/86/88/351628688.db2.gz SYMNQUKYWUCGFP-UHFFFAOYSA-N -1 0 142.198 1.897 50 0 ADAARM CCc1ccc(C(=O)[O-])cn1 79991927 351629907 /nfs/dbraw/zinc/62/99/07/351629907.db2.gz UCTFGXRSWLXPKH-UHFFFAOYSA-N -1 0 151.165 1.342 50 0 in-vitro ADAARM CC(C)(C)Cc1c[nH]nc1CC(=O)[O-] 82385807 351636164 /nfs/dbraw/zinc/63/61/64/351636164.db2.gz LOYKGRBQQYRGNT-UHFFFAOYSA-N -1 0 196.250 1.625 50 0 ADAARM O=Cc1cc(Cl)c([O-])cc1F 82399252 351637083 /nfs/dbraw/zinc/63/70/83/351637083.db2.gz CHTPIXIKKYXDEA-UHFFFAOYSA-N -1 0 174.558 1.997 50 0 in-vitro ADAARM O=c1nc(-c2ccc(O)cc2)[n-]o1 82563933 351639367 /nfs/dbraw/zinc/63/93/67/351639367.db2.gz KRZHKSQIFXCQNS-UHFFFAOYSA-N -1 0 178.147 1.148 50 0 ADAARM Cc1cn(C(C)(C)C(=O)[O-])cn1 82655518 351640483 /nfs/dbraw/zinc/64/04/83/351640483.db2.gz OSBUMVWSXVOZSJ-UHFFFAOYSA-N -1 0 168.196 1.011 50 0 in-vitro ADAARM CCOc1cncc(C(=O)[O-])c1 82644074 351640682 /nfs/dbraw/zinc/64/06/82/351640682.db2.gz JJEJKRLJAGJNNF-UHFFFAOYSA-N -1 0 167.164 1.179 50 0 ADAARM O=c1ccc(F)c(C(F)(F)F)[nH]1 82873164 351642581 /nfs/dbraw/zinc/64/25/81/351642581.db2.gz QYFZXQXMRTZBNF-UHFFFAOYSA-N -1 0 181.088 1.533 50 0 ADAARM O=C([O-])[C@@]12CCCC[C@H]1OCC2 84235066 351648230 /nfs/dbraw/zinc/64/82/30/351648230.db2.gz NMYNKOQEGFGLCD-VXNVDRBHSA-N -1 0 170.208 1.420 50 0 ADAARM CC(C)C[C@@H]1C[C@H](C(=O)[O-])CC(=O)N1 83983829 351648250 /nfs/dbraw/zinc/64/82/50/351648250.db2.gz RDGVQXNPOYVEKP-JGVFFNPUSA-N -1 0 199.250 1.012 50 0 in-vitro ADAARM O=C([O-])[C@]12CCCC[C@H]1OCC2 84235057 351648328 /nfs/dbraw/zinc/64/83/28/351648328.db2.gz NMYNKOQEGFGLCD-APPZFPTMSA-N -1 0 170.208 1.420 50 0 ADAARM CC(C)C[C@H]1C[C@@H](C(=O)[O-])CC(=O)N1 83983832 351648332 /nfs/dbraw/zinc/64/83/32/351648332.db2.gz RDGVQXNPOYVEKP-SFYZADRCSA-N -1 0 199.250 1.012 50 0 in-vitro ADAARM O=C([O-])[C@@]12CCCC[C@@H]1OCC2 84235075 351648431 /nfs/dbraw/zinc/64/84/31/351648431.db2.gz NMYNKOQEGFGLCD-IONNQARKSA-N -1 0 170.208 1.420 50 0 ADAARM Cc1cc2cccnc2nc1C(=O)[O-] 84231855 351648876 /nfs/dbraw/zinc/64/88/76/351648876.db2.gz RWKAKEGGHTUZNE-UHFFFAOYSA-N -1 0 188.186 1.636 50 0 ADAARM CC(C)C[C@@H]1C[C@@H](C(=O)[O-])CC(=O)N1 83983831 351648934 /nfs/dbraw/zinc/64/89/34/351648934.db2.gz RDGVQXNPOYVEKP-HTQZYQBOSA-N -1 0 199.250 1.012 50 0 in-vitro ADAARM C[C@@H]1CCn2cc(C(=O)[O-])nc2C1 84335384 351649303 /nfs/dbraw/zinc/64/93/03/351649303.db2.gz AZBQEXZUJKSCJV-ZCFIWIBFSA-N -1 0 180.207 1.164 50 0 in-vitro ADAARM COc1c[nH]c2nc(C(=O)[O-])cc-2c1 84324455 351649467 /nfs/dbraw/zinc/64/94/67/351649467.db2.gz BLICHPDSRSMZOI-UHFFFAOYSA-N -1 0 192.174 1.270 50 0 in-vitro ADAARM C[C@H]1CCn2cc(C(=O)[O-])nc2C1 84335387 351649632 /nfs/dbraw/zinc/64/96/32/351649632.db2.gz AZBQEXZUJKSCJV-LURJTMIESA-N -1 0 180.207 1.164 50 0 in-vitro ADAARM C[C@H]1CCc2nc(C(=O)[O-])cn2C1 84335392 351649640 /nfs/dbraw/zinc/64/96/40/351649640.db2.gz LCWKMFAIJGCODM-LURJTMIESA-N -1 0 180.207 1.164 50 0 in-vitro ADAARM [O-]c1cnn(C2CCCC2)c1 85483101 351653956 /nfs/dbraw/zinc/65/39/56/351653956.db2.gz YWCRJNSISFQOCH-UHFFFAOYSA-N -1 0 152.197 1.704 50 0 in-vitro ADAARM CC(C)COCC1(C(=O)[O-])CC1 85390285 351654178 /nfs/dbraw/zinc/65/41/78/351654178.db2.gz RYLCZTCKPPXDRS-UHFFFAOYSA-N -1 0 172.224 1.524 50 0 ADAARM CCCCc1noc(CC(=O)[O-])n1 86314810 351654916 /nfs/dbraw/zinc/65/49/16/351654916.db2.gz QQTUKIOOHNNDIX-UHFFFAOYSA-N -1 0 184.195 1.039 50 0 ADAARM C[C@@H]1CCCC=C1C(=O)[O-] 96307254 351680803 /nfs/dbraw/zinc/68/08/03/351680803.db2.gz DCXQIBDJDGKXQL-ZCFIWIBFSA-N -1 0 140.182 1.817 50 0 ADAARM CC1(C)C[C@@H](C(=O)[O-])C(C)(C)O1 86927248 351657339 /nfs/dbraw/zinc/65/73/39/351657339.db2.gz RRNJAOWNKAECIX-LURJTMIESA-N -1 0 172.224 1.665 50 0 ADAARM CC1(C)C[C@H](C(=O)[O-])C(C)(C)O1 86927246 351658166 /nfs/dbraw/zinc/65/81/66/351658166.db2.gz RRNJAOWNKAECIX-ZCFIWIBFSA-N -1 0 172.224 1.665 50 0 ADAARM CCSc1cnccc1C(=O)[O-] 88077375 351660674 /nfs/dbraw/zinc/66/06/74/351660674.db2.gz JNHHSXPBAKLWSF-UHFFFAOYSA-N -1 0 183.232 1.892 50 0 ADAARM CCSc1cccnc1C(=O)[O-] 88077410 351661187 /nfs/dbraw/zinc/66/11/87/351661187.db2.gz RALPFOAVVTWNMR-UHFFFAOYSA-N -1 0 183.232 1.892 50 0 ADAARM CC[C@@H](C)n1nc(C(=O)[O-])cc1C 95218201 351669707 /nfs/dbraw/zinc/66/97/07/351669707.db2.gz IQPMPJCZZSUXLA-ZCFIWIBFSA-N -1 0 182.223 1.861 50 0 ADAARM O=[S@]([O-])c1c(F)cccc1F 95483770 351669864 /nfs/dbraw/zinc/66/98/64/351669864.db2.gz VFYMRCHOMRKTTR-UHFFFAOYSA-N -1 0 178.159 1.545 50 0 ADAARM O=c1cc(F)[n-]c(Cl)c1 95496007 351670055 /nfs/dbraw/zinc/67/00/55/351670055.db2.gz YBYPATHLBPHBSK-UHFFFAOYSA-N -1 0 147.536 1.580 50 0 ADAARM CC(C)CCn1cc([O-])cn1 95496015 351670221 /nfs/dbraw/zinc/67/02/21/351670221.db2.gz UDWRDNZWVROCRQ-UHFFFAOYSA-N -1 0 154.213 1.635 50 0 in-vitro ADAARM O=[S@]([O-])c1cc(F)ccc1F 95483769 351670285 /nfs/dbraw/zinc/67/02/85/351670285.db2.gz ZHKYUVKQNXLEMN-UHFFFAOYSA-N -1 0 178.159 1.545 50 0 ADAARM O=C([O-])c1csc2cnccc12 95616389 351670993 /nfs/dbraw/zinc/67/09/93/351670993.db2.gz NSGLBRSUDBAIIA-UHFFFAOYSA-N -1 0 179.200 1.995 50 0 in-vitro ADAARM O=c1ccc(Br)c(F)[n-]1 95635104 351671238 /nfs/dbraw/zinc/67/12/38/351671238.db2.gz JPOAKTBLMUSMSP-UHFFFAOYSA-N -1 0 191.987 1.277 50 0 in-vitro ADAARM CCOc1cc(F)ccc1C(=O)[O-] 95730509 351672635 /nfs/dbraw/zinc/67/26/35/351672635.db2.gz WHVUGPXBYGXZCU-UHFFFAOYSA-N -1 0 184.166 1.923 50 0 ADAARM CCOc1cc(C(=O)[O-])ccc1F 95731869 351672812 /nfs/dbraw/zinc/67/28/12/351672812.db2.gz PBSYMJHUGMYAIJ-UHFFFAOYSA-N -1 0 184.166 1.923 50 0 ADAARM CCOc1cc(F)cc(C(=O)[O-])c1 95731872 351672840 /nfs/dbraw/zinc/67/28/40/351672840.db2.gz SKSZCBYBNKSOFC-UHFFFAOYSA-N -1 0 184.166 1.923 50 0 ADAARM O=Cc1cc(F)c([O-])c(F)c1O 95831395 351674607 /nfs/dbraw/zinc/67/46/07/351674607.db2.gz HOGLWUCRFJBQOZ-UHFFFAOYSA-N -1 0 174.102 1.189 50 0 in-vitro ADAARM O=c1[nH]c2cc(Cl)c([O-])cc2o1 95932071 351676227 /nfs/dbraw/zinc/67/62/27/351676227.db2.gz AGLXDWOTVQZHIQ-UHFFFAOYSA-N -1 0 185.566 1.480 50 0 world ADAARM [O-]c1cc2c[nH]nc2cc1Cl 96035908 351679179 /nfs/dbraw/zinc/67/91/79/351679179.db2.gz AQGIELYLXHLYPI-UHFFFAOYSA-N -1 0 168.583 1.922 50 0 in-vitro ADAARM O=Cc1c([O-])ccc(Cl)c1F 96300711 351680819 /nfs/dbraw/zinc/68/08/19/351680819.db2.gz ZHXVWZNPHKBMRP-UHFFFAOYSA-N -1 0 174.558 1.997 50 0 in-vitro ADAARM C[C@H]1CC[C@@H](CC(=O)[O-])O1 96585175 351683302 /nfs/dbraw/zinc/68/33/02/351683302.db2.gz VODQLTAWGPQMGI-WDSKDSINSA-N -1 0 144.170 1.029 50 0 ADAARM C[C@@H]1CC[C@@H](CC(=O)[O-])O1 96585174 351683506 /nfs/dbraw/zinc/68/35/06/351683506.db2.gz VODQLTAWGPQMGI-RITPCOANSA-N -1 0 144.170 1.029 50 0 ADAARM CC(C)(OCC(=O)[O-])C(F)(F)F 98210265 351685203 /nfs/dbraw/zinc/68/52/03/351685203.db2.gz NZQXODKCWOJANP-UHFFFAOYSA-N -1 0 186.129 1.429 50 0 in-vitro ADAARM CC(C)COc1cc(C(=O)[O-])ncn1 98214074 351685269 /nfs/dbraw/zinc/68/52/69/351685269.db2.gz SIBOJCNZMAJTAV-UHFFFAOYSA-N -1 0 196.206 1.210 50 0 ADAARM O=c1cc([O-])c2ccccc2s1 100050524 351688360 /nfs/dbraw/zinc/68/83/60/351688360.db2.gz XPSUDKVCLBDZFL-UHFFFAOYSA-N -1 0 178.212 1.967 50 0 in-vitro ADAARM CO[C@@H](C(=O)[O-])C1CCCC1 107159184 351718345 /nfs/dbraw/zinc/71/83/45/351718345.db2.gz QBQKPIZWLMCGBU-SSDOTTSWSA-N -1 0 158.197 1.276 50 0 ADAARM O=c1cc([O-])c2cc(Cl)ccc2[nH]1 100117059 351690506 /nfs/dbraw/zinc/69/05/06/351690506.db2.gz XLRWZGHILAGXMB-UHFFFAOYSA-N -1 0 195.605 1.887 50 0 ADAARM O=c1cc[n-]n1-c1cccc(Cl)n1 100439158 351696386 /nfs/dbraw/zinc/69/63/86/351696386.db2.gz FDDJJRPQXRXDHA-UHFFFAOYSA-N -1 0 195.609 1.626 50 0 ADAARM CC(=O)C[C@H](C)CCC(=O)[O-] 118684638 351726767 /nfs/dbraw/zinc/72/67/67/351726767.db2.gz OMUNJJPUXKRNCU-ZCFIWIBFSA-N -1 0 158.197 1.466 50 0 ADAARM O=c1cc(O)n(-c2ccccc2)[n-]1 102353351 351706516 /nfs/dbraw/zinc/70/65/16/351706516.db2.gz TUUGFLAHJMHZFV-UHFFFAOYSA-N -1 0 176.175 1.284 50 0 ADAARM C[C@@H]1C[C@]2(C)C[C@@H](C(=O)O2)[C@H]1C(=O)[O-] 102972409 351707233 /nfs/dbraw/zinc/70/72/33/351707233.db2.gz BTIKJPRUQUGBSU-QGOVLLJGSA-N -1 0 198.218 1.049 50 0 biogenic ADAARM O=C([O-])[C@H]1CC[C@@H](F)CC1 104729350 351715347 /nfs/dbraw/zinc/71/53/47/351715347.db2.gz IUMDEBKXOXPBEX-IZLXSQMJSA-N -1 0 146.161 1.599 50 0 ADAARM C[C@H]1CCC[C@H](C(=O)[O-])O1 104730585 351715518 /nfs/dbraw/zinc/71/55/18/351715518.db2.gz WFCIGPLIXGCKJT-NTSWFWBYSA-N -1 0 144.170 1.029 50 0 ADAARM CC1(C)CC[C@@H]1C(=O)[O-] 104698529 351715532 /nfs/dbraw/zinc/71/55/32/351715532.db2.gz WZUBYJLFSCGSNR-RXMQYKEDSA-N -1 0 128.171 1.507 50 0 in-vitro ADAARM CC1(C)CC[C@H]1C(=O)[O-] 104698535 351715576 /nfs/dbraw/zinc/71/55/76/351715576.db2.gz WZUBYJLFSCGSNR-YFKPBYRVSA-N -1 0 128.171 1.507 50 0 in-vitro ADAARM C[C@@H]1CCC[C@H](C(=O)[O-])O1 104730581 351715582 /nfs/dbraw/zinc/71/55/82/351715582.db2.gz WFCIGPLIXGCKJT-PHDIDXHHSA-N -1 0 144.170 1.029 50 0 ADAARM C[C@H]1CCC[C@@H](C(=O)[O-])O1 104719644 351715612 /nfs/dbraw/zinc/71/56/12/351715612.db2.gz WFCIGPLIXGCKJT-WDSKDSINSA-N -1 0 144.170 1.029 50 0 ADAARM CC[C@](C)(C(=O)[O-])C1CC1 107156886 351718069 /nfs/dbraw/zinc/71/80/69/351718069.db2.gz VHLHWWOTDXZWIE-QMMMGPOBSA-N -1 0 142.198 1.897 50 0 ADAARM C[C@@H]1CCn2ncc(C(=O)[O-])c2C1 107127353 351718081 /nfs/dbraw/zinc/71/80/81/351718081.db2.gz DOQYIHDXXZIGCV-ZCFIWIBFSA-N -1 0 180.207 1.164 50 0 ADAARM CC[C@@](C)(C(=O)[O-])C1CC1 107156889 351718359 /nfs/dbraw/zinc/71/83/59/351718359.db2.gz VHLHWWOTDXZWIE-MRVPVSSYSA-N -1 0 142.198 1.897 50 0 ADAARM CO[C@H](C(=O)[O-])c1cccc(C)c1 107168127 351718925 /nfs/dbraw/zinc/71/89/25/351718925.db2.gz KGJPILVJDSJXHO-VIFPVBQESA-N -1 0 180.203 1.767 50 0 ADAARM CO[C@@H](C(=O)[O-])c1ccc(F)cc1 107171888 351719041 /nfs/dbraw/zinc/71/90/41/351719041.db2.gz XSSNXGQLLDQUCF-MRVPVSSYSA-N -1 0 184.166 1.598 50 0 ADAARM O=C([O-])c1ccc(C(F)F)o1 107256318 351719159 /nfs/dbraw/zinc/71/91/59/351719159.db2.gz WKFNVXVMUIBVAK-UHFFFAOYSA-N -1 0 162.091 1.915 50 0 ADAARM CO[C@H](C(=O)[O-])c1ccc(F)cc1 107171885 351719202 /nfs/dbraw/zinc/71/92/02/351719202.db2.gz XSSNXGQLLDQUCF-QMMMGPOBSA-N -1 0 184.166 1.598 50 0 ADAARM O=C([O-])[C@@H]1CCN[C@H](C(F)(F)F)C1 107464097 351719887 /nfs/dbraw/zinc/71/98/87/351719887.db2.gz XSPFXDQSRCIVGC-UHNVWZDZSA-N -1 0 197.156 1.002 50 0 ADAARM CC(C)COc1ccnc(C(=O)[O-])n1 108269829 351719942 /nfs/dbraw/zinc/71/99/42/351719942.db2.gz OOYQFPKQYWPQLS-UHFFFAOYSA-N -1 0 196.206 1.210 50 0 ADAARM O=C([O-])[C@H]1CCN[C@H](C(F)(F)F)C1 107464103 351719957 /nfs/dbraw/zinc/71/99/57/351719957.db2.gz XSPFXDQSRCIVGC-WHFBIAKZSA-N -1 0 197.156 1.002 50 0 ADAARM Cc1c(C(=O)[O-])c(Cl)nn1C 108265770 351720035 /nfs/dbraw/zinc/72/00/35/351720035.db2.gz ZYZOFOYLRIVLAV-UHFFFAOYSA-N -1 0 174.587 1.080 50 0 in-vitro ADAARM C[C@@](F)(C(=O)[O-])c1ccccn1 108287757 351721119 /nfs/dbraw/zinc/72/11/19/351721119.db2.gz ROJZXQCTBKAYCU-QMMMGPOBSA-N -1 0 169.155 1.351 50 0 ADAARM CNc1c(N)cccc1C(=O)[O-] 113533640 351723442 /nfs/dbraw/zinc/72/34/42/351723442.db2.gz NZEMZRWEMOHJGX-UHFFFAOYSA-N -1 0 166.180 1.009 50 0 ADAARM C[C@@H](OCc1ccc(F)cc1)C(=O)[O-] 116453821 351725842 /nfs/dbraw/zinc/72/58/42/351725842.db2.gz QREUQTVFOZOMOW-SSDOTTSWSA-N -1 0 198.193 1.815 50 0 ADAARM CC(=O)CC[C@H](C)CC(=O)[O-] 118684698 351726775 /nfs/dbraw/zinc/72/67/75/351726775.db2.gz BHXGHANBRHMKPN-LURJTMIESA-N -1 0 158.197 1.466 50 0 ADAARM Cc1nc2cc(C(=O)[O-])c(F)cc2[nH]1 133006594 351737585 /nfs/dbraw/zinc/73/75/85/351737585.db2.gz XYQXKHCXNTVFLU-UHFFFAOYSA-N -1 0 194.165 1.709 50 0 ADAARM C[C@@H]1COc2c(C(=O)[O-])cccc21 136823071 351741283 /nfs/dbraw/zinc/74/12/83/351741283.db2.gz DACOAIIJQVVQAQ-ZCFIWIBFSA-N -1 0 178.187 1.881 50 0 in-vitro ADAARM Nc1ccc(CC(=O)[O-])cc1Cl 140447453 351744084 /nfs/dbraw/zinc/74/40/84/351744084.db2.gz RNPFHSPLVUBKAU-UHFFFAOYSA-N -1 0 185.610 1.549 50 0 in-vitro ADAARM O=Cc1cc2[nH]c(C(=O)[O-])cc2o1 139678541 351744223 /nfs/dbraw/zinc/74/42/23/351744223.db2.gz MUUALXCXEPLFJX-UHFFFAOYSA-N -1 0 179.131 1.272 50 0 ADAARM O=Cc1cc2[nH]c(C(=O)[O-])cc2s1 139675341 351744624 /nfs/dbraw/zinc/74/46/24/351744624.db2.gz FSLFJEGDHNXDTO-UHFFFAOYSA-N -1 0 195.199 1.740 50 0 ADAARM CC(C)(C(=O)[O-])c1nccs1 142289796 351745642 /nfs/dbraw/zinc/74/56/42/351745642.db2.gz WDMYPSCOGWQUSE-UHFFFAOYSA-N -1 0 171.221 1.505 50 0 ADAARM COC(=O)c1cc(C(=O)[O-])c(C)o1 141821078 351746139 /nfs/dbraw/zinc/74/61/39/351746139.db2.gz NVOLOVXCFVLERG-UHFFFAOYSA-N -1 0 184.147 1.073 50 0 ADAARM O=S(=O)([O-])Cc1ccsc1 143692662 351747004 /nfs/dbraw/zinc/74/70/04/351747004.db2.gz UKMHIWZYRJCESC-UHFFFAOYSA-N -1 0 178.234 1.136 50 0 in-vitro ADAARM Cc1cc(N)c(C(=O)[O-])c(F)c1 150237910 351749791 /nfs/dbraw/zinc/74/97/91/351749791.db2.gz TUEUHMLXPFOPSV-UHFFFAOYSA-N -1 0 169.155 1.415 50 0 ADAARM Cc1nc(C2CC2)ccc1C(=O)[O-] 158041376 351751897 /nfs/dbraw/zinc/75/18/97/351751897.db2.gz WFRLRDCYFRQAAU-UHFFFAOYSA-N -1 0 177.203 1.966 50 0 ADAARM CC[C@@H](C)[C@@H](OC)C(=O)[O-] 159686245 351756186 /nfs/dbraw/zinc/75/61/86/351756186.db2.gz KLYDNPOWPQIVGF-PHDIDXHHSA-N -1 0 146.186 1.132 50 0 in-vitro ADAARM Cc1cccc(F)c1CC(=O)[O-] 169796608 351771215 /nfs/dbraw/zinc/77/12/15/351771215.db2.gz MEQSIPPAGRBFQJ-UHFFFAOYSA-N -1 0 168.167 1.761 50 0 ADAARM Cc1ncsc1COCC(=O)[O-] 199466425 351779366 /nfs/dbraw/zinc/77/93/66/351779366.db2.gz ATBFINUFJAPEGT-UHFFFAOYSA-N -1 0 187.220 1.053 50 0 ADAARM O=C([O-])Cc1cc(C(F)F)ccn1 214468781 351786195 /nfs/dbraw/zinc/78/61/95/351786195.db2.gz AGPMNLUDZXBKDO-UHFFFAOYSA-N -1 0 187.145 1.646 50 0 ADAARM C[C@@]1(Br)C[C@@H]1C(=O)[O-] 238472377 351822043 /nfs/dbraw/zinc/82/20/43/351822043.db2.gz NYZUJAVLSSPOKR-NQXXGFSBSA-N -1 0 179.013 1.245 50 0 ADAARM C[C@@]1(Br)C[C@H]1C(=O)[O-] 238472442 351822072 /nfs/dbraw/zinc/82/20/72/351822072.db2.gz NYZUJAVLSSPOKR-WVZVXSGGSA-N -1 0 179.013 1.245 50 0 ADAARM O=C([O-])Cc1cccc(C2CC2)n1 238625795 351823319 /nfs/dbraw/zinc/82/33/19/351823319.db2.gz UFWIMUBZDOUSGM-UHFFFAOYSA-N -1 0 177.203 1.586 50 0 ADAARM O=C([O-])c1cccc2cc(=O)[nH]cc12 238678398 351823534 /nfs/dbraw/zinc/82/35/34/351823534.db2.gz UGMJQOZFACHZAO-UHFFFAOYSA-N -1 0 189.170 1.639 50 0 in-vitro ADAARM [O-]c1cnn([C@@H]2CCCCO2)c1 238694371 351823746 /nfs/dbraw/zinc/82/37/46/351823746.db2.gz ABKOWXIYQYXRMS-QMMMGPOBSA-N -1 0 168.196 1.288 50 0 ADAARM [O-]c1cnn([C@H]2CCCCO2)c1 238694394 351823942 /nfs/dbraw/zinc/82/39/42/351823942.db2.gz ABKOWXIYQYXRMS-MRVPVSSYSA-N -1 0 168.196 1.288 50 0 ADAARM C[C@@]1(C(=O)[O-])C[C@@H]2C[C@@H]2C1 238833295 351825187 /nfs/dbraw/zinc/82/51/87/351825187.db2.gz AMZUWYPKPDPEHH-BDINMYNLSA-N -1 0 140.182 1.507 50 0 in-vitro ADAARM Cc1cc(C(=O)[O-])n(CC2CC2)n1 255188047 351847679 /nfs/dbraw/zinc/84/76/79/351847679.db2.gz ILHLWXWICCOESD-UHFFFAOYSA-N -1 0 180.207 1.300 50 0 ADAARM C[C@@H]1[C@H](C)[C@H](C(=O)[O-])C[C@H]1C 257346519 351849043 /nfs/dbraw/zinc/84/90/43/351849043.db2.gz OIYJXFRCEZUBTG-VGRMVHKJSA-N -1 0 156.225 1.999 50 0 ADAARM O=Cc1cc(F)c(C(=O)[O-])cc1F 257996976 351857511 /nfs/dbraw/zinc/85/75/11/351857511.db2.gz LIBRYAQSVXEDNN-UHFFFAOYSA-N -1 0 186.113 1.476 50 0 in-vitro ADAARM O=C([O-])c1cnc2n1CCCCCC2 258044325 351858551 /nfs/dbraw/zinc/85/85/51/351858551.db2.gz QIWKKDYRRGQXAS-UHFFFAOYSA-N -1 0 194.234 1.698 50 0 ADAARM COC(=O)C1(C(=O)[O-])CC2(CCC2)C1 258217013 351860415 /nfs/dbraw/zinc/86/04/15/351860415.db2.gz YBSMXYFXCYSFTL-UHFFFAOYSA-N -1 0 198.218 1.195 50 0 ADAARM O=C([O-])c1cnoc1C1CCC1 258453453 351862347 /nfs/dbraw/zinc/86/23/47/351862347.db2.gz GIWOUAPBYZJDHV-UHFFFAOYSA-N -1 0 167.164 1.640 50 0 ADAARM O=C([O-])[C@H](F)[C@H]1CCSC1 258633211 351865524 /nfs/dbraw/zinc/86/55/24/351865524.db2.gz XXMJJGNEXBLQBT-CRCLSJGQSA-N -1 0 164.201 1.162 50 0 ADAARM O=C([O-])[C@@H](F)[C@@H]1CCSC1 258633214 351865594 /nfs/dbraw/zinc/86/55/94/351865594.db2.gz XXMJJGNEXBLQBT-UHNVWZDZSA-N -1 0 164.201 1.162 50 0 ADAARM O=C([O-])[C@@H](F)[C@H]1CCSC1 258633216 351865733 /nfs/dbraw/zinc/86/57/33/351865733.db2.gz XXMJJGNEXBLQBT-WHFBIAKZSA-N -1 0 164.201 1.162 50 0 ADAARM O=C([O-])[C@H](F)[C@@H]1CCSC1 258633212 351865833 /nfs/dbraw/zinc/86/58/33/351865833.db2.gz XXMJJGNEXBLQBT-RFZPGFLSSA-N -1 0 164.201 1.162 50 0 ADAARM COC(=O)c1cc(C)c(C(=O)[O-])o1 261239260 351890197 /nfs/dbraw/zinc/89/01/97/351890197.db2.gz ZBQYTPBUOHHTKY-UHFFFAOYSA-N -1 0 184.147 1.073 50 0 ADAARM CCOc1cc(C(=O)[O-])c(F)cn1 261507269 351892084 /nfs/dbraw/zinc/89/20/84/351892084.db2.gz GYRJYVIAPHVUJC-UHFFFAOYSA-N -1 0 185.154 1.318 50 0 in-vitro ADAARM Cc1ccc(C(=O)[O-])nc1C1CC1 261507518 351892125 /nfs/dbraw/zinc/89/21/25/351892125.db2.gz JLCXLLRMJOJILJ-UHFFFAOYSA-N -1 0 177.203 1.966 50 0 ADAARM C[S@](=N)(=O)c1ccc(C(=O)[O-])cc1 307069589 351984896 /nfs/dbraw/zinc/98/48/96/351984896.db2.gz UDPMVJKKFIJWAN-ZDUSSCGKSA-N -1 0 199.231 1.420 50 0 ADAARM O=C([O-])[C@]1(c2ccccc2)C[C@H](O)C1 536949709 352189602 /nfs/dbraw/zinc/18/96/02/352189602.db2.gz MBOADLJJMFPKKD-JGZJWPJOSA-N -1 0 192.214 1.164 50 0 ADAARM COC(=O)c1coc(/C=C/C(=O)[O-])c1 536952169 352190661 /nfs/dbraw/zinc/19/06/61/352190661.db2.gz MFYJHNSYMFVVOG-NSCUHMNNSA-N -1 0 196.158 1.164 50 0 ADAARM C[C@@H]1C[C@@](C)(C(=O)[O-])CCO1 536955602 352193367 /nfs/dbraw/zinc/19/33/67/352193367.db2.gz ZXTWVDRYEJZPOW-SVRRBLITSA-N -1 0 158.197 1.276 50 0 ADAARM C[C@@H]1C[C@](C)(C(=O)[O-])CCO1 536955597 352193187 /nfs/dbraw/zinc/19/31/87/352193187.db2.gz ZXTWVDRYEJZPOW-HTRCEHHLSA-N -1 0 158.197 1.276 50 0 ADAARM C[C@H]1C[C@@](C)(C(=O)[O-])CCO1 536955604 352193214 /nfs/dbraw/zinc/19/32/14/352193214.db2.gz ZXTWVDRYEJZPOW-XPUUQOCRSA-N -1 0 158.197 1.276 50 0 ADAARM C[C@H]1C[C@](C)(C(=O)[O-])CCO1 536955601 352193226 /nfs/dbraw/zinc/19/32/26/352193226.db2.gz ZXTWVDRYEJZPOW-POYBYMJQSA-N -1 0 158.197 1.276 50 0 ADAARM O=C([O-])c1conc1[C@H]1CCCO1 575471112 352285909 /nfs/dbraw/zinc/28/59/09/352285909.db2.gz HHLUUXDUIMTVQV-ZCFIWIBFSA-N -1 0 183.163 1.224 50 0 ADAARM O=C([O-])c1conc1[C@@H]1CCCO1 575471111 352286296 /nfs/dbraw/zinc/28/62/96/352286296.db2.gz HHLUUXDUIMTVQV-LURJTMIESA-N -1 0 183.163 1.224 50 0 ADAARM C[C@@H]([C@H](F)C(=O)[O-])C(F)(F)F 575471656 352287163 /nfs/dbraw/zinc/28/71/63/352287163.db2.gz KNYZBANUFNXXRD-HRFVKAFMSA-N -1 0 174.093 1.608 50 0 ADAARM C[C@H]([C@@H](F)C(=O)[O-])C(F)(F)F 575471657 352287591 /nfs/dbraw/zinc/28/75/91/352287591.db2.gz KNYZBANUFNXXRD-PWNYCUMCSA-N -1 0 174.093 1.608 50 0 ADAARM C[C@@H]([C@@H](F)C(=O)[O-])C(F)(F)F 575471658 352287644 /nfs/dbraw/zinc/28/76/44/352287644.db2.gz KNYZBANUFNXXRD-STHAYSLISA-N -1 0 174.093 1.608 50 0 ADAARM C[C@H]([C@H](F)C(=O)[O-])C(F)(F)F 575471655 352287684 /nfs/dbraw/zinc/28/76/84/352287684.db2.gz KNYZBANUFNXXRD-GBXIJSLDSA-N -1 0 174.093 1.608 50 0 ADAARM COCC1(C(=O)[O-])CC=CC1 575479366 352300117 /nfs/dbraw/zinc/30/01/17/352300117.db2.gz ORRIVTYAJRAIPE-UHFFFAOYSA-N -1 0 156.181 1.054 50 0 ADAARM O=C([O-])C(F)(F)c1cncs1 575510585 352461527 /nfs/dbraw/zinc/46/15/27/352461527.db2.gz HAIYJJBYSVUWCZ-UHFFFAOYSA-N -1 0 179.147 1.320 50 0 ADAARM C[C@H]1C[C@H]1c1nocc1C(=O)[O-] 575568335 352716384 /nfs/dbraw/zinc/71/63/84/352716384.db2.gz CBJUTYVSYLOKGM-CRCLSJGQSA-N -1 0 167.164 1.496 50 0 ADAARM C[C@@H]1C[C@H]1c1nocc1C(=O)[O-] 575568336 352716473 /nfs/dbraw/zinc/71/64/73/352716473.db2.gz CBJUTYVSYLOKGM-RFZPGFLSSA-N -1 0 167.164 1.496 50 0 ADAARM C[C@@H]1C[C@@H]1c1nocc1C(=O)[O-] 575568337 352716561 /nfs/dbraw/zinc/71/65/61/352716561.db2.gz CBJUTYVSYLOKGM-UHNVWZDZSA-N -1 0 167.164 1.496 50 0 ADAARM C[C@H]1C[C@@H]1c1nocc1C(=O)[O-] 575568339 352716678 /nfs/dbraw/zinc/71/66/78/352716678.db2.gz CBJUTYVSYLOKGM-WHFBIAKZSA-N -1 0 167.164 1.496 50 0 ADAARM O=C([O-])[C@H]1CCC2(C1)N=N2 575602913 352867027 /nfs/dbraw/zinc/86/70/27/352867027.db2.gz WCDABLSHZXJGDG-BYPYZUCNSA-N -1 0 140.142 1.033 50 0 ADAARM O=C([O-])[C@@H]1CCC2(C1)N=N2 575602914 352867163 /nfs/dbraw/zinc/86/71/63/352867163.db2.gz WCDABLSHZXJGDG-SCSAIBSYSA-N -1 0 140.142 1.033 50 0 ADAARM O=C([O-])c1csc2c1CCCC2=O 3901865 371617980 /nfs/dbraw/zinc/61/79/80/371617980.db2.gz DIHMRAKCRQYYNP-UHFFFAOYSA-N -1 0 196.227 1.965 50 0 in-vitro ADAARM C[C@@]1(C(=O)[O-])CC=CCC1 5736220 371618961 /nfs/dbraw/zinc/61/89/61/371618961.db2.gz FKOPGCJIAFSDAO-MRVPVSSYSA-N -1 0 140.182 1.817 50 0 in-vitro ADAARM C[C@@H](Sc1ccccn1)C(=O)[O-] 5739273 371619139 /nfs/dbraw/zinc/61/91/39/371619139.db2.gz FAAIBCMHMKYUAH-ZCFIWIBFSA-N -1 0 183.232 1.647 50 0 in-vitro ADAARM CC(C)CCOCC(=O)[O-] 5759091 371619486 /nfs/dbraw/zinc/61/94/86/371619486.db2.gz CLUKHRLTJBCIBD-UHFFFAOYSA-N -1 0 146.186 1.134 50 0 ADAARM O=Cc1cc(F)c(F)cc1[O-] 16158091 371622136 /nfs/dbraw/zinc/62/21/36/371622136.db2.gz HRLWPXGNZQEUHM-UHFFFAOYSA-N -1 0 158.103 1.483 50 0 in-vitro ADAARM O=Cc1c([O-])cc(F)cc1F 16159087 371622202 /nfs/dbraw/zinc/62/22/02/371622202.db2.gz MIHBQNSVCKHGOA-UHFFFAOYSA-N -1 0 158.103 1.483 50 0 in-vitro ADAARM CC(C)C[C@@](N)(C(=O)[O-])C(F)(F)F 16125461 371622332 /nfs/dbraw/zinc/62/23/32/371622332.db2.gz LYDLDBAPMHIAHL-ZCFIWIBFSA-N -1 0 199.172 1.377 50 0 ADAARM CC(C)C[C@@H](C)OCCC(=O)[O-] 19519671 371628967 /nfs/dbraw/zinc/62/89/67/371628967.db2.gz XKZLUSUYTUQNNP-MRVPVSSYSA-N -1 0 174.240 1.912 50 0 in-vitro ADAARM Oc1ccccc1[S-] 19597470 371629188 /nfs/dbraw/zinc/62/91/88/371629188.db2.gz VMKYTRPNOVFCGZ-UHFFFAOYSA-N -1 0 126.180 1.681 50 0 in-vitro ADAARM [O-]c1cnn(Cc2ccccc2)c1 32302517 371631871 /nfs/dbraw/zinc/63/18/71/371631871.db2.gz BELUNASLYMZLPW-UHFFFAOYSA-N -1 0 174.203 1.637 50 0 in-vitro ADAARM CC(C)CC1(C(=O)[O-])CC1 59493460 371636813 /nfs/dbraw/zinc/63/68/13/371636813.db2.gz GOABMQWDEIMBRL-UHFFFAOYSA-N -1 0 142.198 1.897 50 0 in-vitro ADAARM O=C([O-])c1cncc2sccc12 59483770 371637429 /nfs/dbraw/zinc/63/74/29/371637429.db2.gz UXBFRQSMINJNGA-UHFFFAOYSA-N -1 0 179.200 1.995 50 0 ADAARM O=Cc1cc(F)ccc1C(=O)[O-] 59441695 371637743 /nfs/dbraw/zinc/63/77/43/371637743.db2.gz KLAAXTKTDRQPOF-UHFFFAOYSA-N -1 0 168.123 1.336 50 0 ADAARM O=Cc1c(F)cccc1C(=O)[O-] 59467107 371637762 /nfs/dbraw/zinc/63/77/62/371637762.db2.gz JJJVNKHHFHSRSN-UHFFFAOYSA-N -1 0 168.123 1.336 50 0 ADAARM C[C@@H]1CCC/C1=C\C(=O)[O-] 59683052 371638778 /nfs/dbraw/zinc/63/87/78/371638778.db2.gz KGBLMIOXQBDRHG-LUFONEFESA-N -1 0 140.182 1.817 50 0 ADAARM O=C([O-])[C@@H]1CCC12CCC2 59880334 371638922 /nfs/dbraw/zinc/63/89/22/371638922.db2.gz BUHUUMJSTDLONB-LURJTMIESA-N -1 0 140.182 1.651 50 0 ADAARM O=C([O-])[C@H]1CCC12CCC2 59880332 371639122 /nfs/dbraw/zinc/63/91/22/371639122.db2.gz BUHUUMJSTDLONB-ZCFIWIBFSA-N -1 0 140.182 1.651 50 0 ADAARM CC[C@@H](C)CC[C@H](O)CC(=O)[O-] 60031589 371640092 /nfs/dbraw/zinc/64/00/92/371640092.db2.gz CKOHYUUVZVLYIP-SFYZADRCSA-N -1 0 174.240 1.648 50 0 in-vitro ADAARM Cc1c(C(=O)[O-])cnn1CC(F)F 70706899 371644644 /nfs/dbraw/zinc/64/46/44/371644644.db2.gz QENNAXJPNFPOFT-UHFFFAOYSA-N -1 0 190.149 1.155 50 0 ADAARM CCO[C@H](CC(=O)[O-])C(C)C 75772175 371648384 /nfs/dbraw/zinc/64/83/84/371648384.db2.gz QTMMKLKTPSAIPQ-SSDOTTSWSA-N -1 0 160.213 1.522 50 0 in-vitro ADAARM O=Cc1cc(F)cc(C(=O)[O-])c1 75844171 371648453 /nfs/dbraw/zinc/64/84/53/371648453.db2.gz OZEBHMHUZNPCME-UHFFFAOYSA-N -1 0 168.123 1.336 50 0 in-vitro ADAARM C[C@@H]1CCC[C@]1(C)C(=O)[O-] 75528839 371648489 /nfs/dbraw/zinc/64/84/89/371648489.db2.gz JXMSFZKDBXONOL-SVRRBLITSA-N -1 0 142.198 1.897 50 0 ADAARM O=C([O-])C(F)(F)c1ccncc1 82505956 371650205 /nfs/dbraw/zinc/65/02/05/371650205.db2.gz UXTFZNJZPAMSTD-UHFFFAOYSA-N -1 0 173.118 1.258 50 0 ADAARM CC(C)COc1cncc(C(=O)[O-])n1 85680992 371651922 /nfs/dbraw/zinc/65/19/22/371651922.db2.gz GVALCGWHGFNHIL-UHFFFAOYSA-N -1 0 196.206 1.210 50 0 ADAARM CCOC(=O)C=C([O-])c1cncs1 87575003 371653428 /nfs/dbraw/zinc/65/34/28/371653428.db2.gz VNKSPYXTDAPDCL-UHFFFAOYSA-N -1 0 199.231 1.279 50 0 ADAARM O=C([O-])c1cnc(CC2CC2)s1 87580489 371654216 /nfs/dbraw/zinc/65/42/16/371654216.db2.gz HCLQZARDLCZJQU-UHFFFAOYSA-N -1 0 183.232 1.794 50 0 ADAARM CC1(c2cc(C(=O)[O-])no2)CC1 87546442 371654547 /nfs/dbraw/zinc/65/45/47/371654547.db2.gz ZLGKVVPLBFAAPL-UHFFFAOYSA-N -1 0 167.164 1.424 50 0 ADAARM CCON1CCC(CC(=O)[O-])CC1 91351491 371655330 /nfs/dbraw/zinc/65/53/30/371655330.db2.gz AYOJSFROBQXWIF-UHFFFAOYSA-N -1 0 187.239 1.125 50 0 ADAARM C[C@@H]1CCc2[nH]nc(C(=O)[O-])c21 91305691 371655512 /nfs/dbraw/zinc/65/55/12/371655512.db2.gz UIJZMDMZDGZOOP-SCSAIBSYSA-N -1 0 166.180 1.158 50 0 in-vitro ADAARM C[C@@H]1Cc2c[nH]nc2[C@@H](C(=O)[O-])C1 98096555 371657191 /nfs/dbraw/zinc/65/71/91/371657191.db2.gz DSTIDLFYXZXZTM-VDTYLAMSSA-N -1 0 180.207 1.160 50 0 in-vitro ADAARM CCOc1nccc(C)c1C(=O)[O-] 98095612 371657236 /nfs/dbraw/zinc/65/72/36/371657236.db2.gz AKQURFZWBOUBBN-UHFFFAOYSA-N -1 0 181.191 1.487 50 0 in-vitro ADAARM C[C@@H]1Cc2c[nH]nc2[C@H](C(=O)[O-])C1 98096553 371657384 /nfs/dbraw/zinc/65/73/84/371657384.db2.gz DSTIDLFYXZXZTM-IYSWYEEDSA-N -1 0 180.207 1.160 50 0 in-vitro ADAARM CC(C)C([O-])=C1C(=O)CCCC1=O 100855636 371661106 /nfs/dbraw/zinc/66/11/06/371661106.db2.gz UITLXUDOVHAVGM-UHFFFAOYSA-N -1 0 182.219 1.150 50 0 ADAARM O=C([O-])C(=S)Cc1cccc(O)c1 100902493 371661271 /nfs/dbraw/zinc/66/12/71/371661271.db2.gz ZJPAJWLDOAPPSE-YVMONPNESA-N -1 0 196.227 1.748 50 0 ADAARM CCC(CC)[C@@H](OC)C(=O)[O-] 147862212 371665532 /nfs/dbraw/zinc/66/55/32/371665532.db2.gz AFVQODCOYMZPKD-SSDOTTSWSA-N -1 0 160.213 1.522 50 0 ADAARM CCC(CC)[C@H](OC)C(=O)[O-] 147861997 371665606 /nfs/dbraw/zinc/66/56/06/371665606.db2.gz AFVQODCOYMZPKD-ZETCQYMHSA-N -1 0 160.213 1.522 50 0 ADAARM O=[N+]([O-])c1ccc([O-])c(Cl)n1 165344388 371678231 /nfs/dbraw/zinc/67/82/31/371678231.db2.gz JLOOSCMRJTYVNT-UHFFFAOYSA-N -1 0 174.543 1.349 50 0 ADAARM C[C@H](C(=O)[O-])C(C)(F)F 238856015 371731742 /nfs/dbraw/zinc/73/17/42/371731742.db2.gz UPSSYIZYZMXRTP-GSVOUGTGSA-N -1 0 138.113 1.362 50 0 ADAARM C[C@@]1(CC(=O)[O-])C[C@H]1F 328579620 371795821 /nfs/dbraw/zinc/79/58/21/371795821.db2.gz RMDVXDZPYNTAPL-XINAWCOVSA-N -1 0 132.134 1.209 50 0 ADAARM C[C@@]1(CC(=O)[O-])C[C@@H]1F 328579618 371796720 /nfs/dbraw/zinc/79/67/20/371796720.db2.gz RMDVXDZPYNTAPL-NJGYIYPDSA-N -1 0 132.134 1.209 50 0 ADAARM CC(=O)c1ccc(CC(=O)[O-])c(F)c1 498047558 371816651 /nfs/dbraw/zinc/81/66/51/371816651.db2.gz FMNVEGKVIJEIHD-UHFFFAOYSA-N -1 0 196.177 1.655 50 0 ADAARM O=C([O-])c1c[nH]cc2c(=O)cccc1-2 498047544 371816712 /nfs/dbraw/zinc/81/67/12/371816712.db2.gz ARTGPRAATYYLGK-UHFFFAOYSA-N -1 0 189.170 1.639 50 0 ADAARM O=C([O-])C[C@@H]1CCC2(CCC2)O1 616582311 371869996 /nfs/dbraw/zinc/86/99/96/371869996.db2.gz MAWUMCVBJWHYSB-ZETCQYMHSA-N -1 0 170.208 1.563 50 0 ADAARM O=C([O-])C[C@H]1CCC2(CCC2)O1 616582308 371870219 /nfs/dbraw/zinc/87/02/19/371870219.db2.gz MAWUMCVBJWHYSB-SSDOTTSWSA-N -1 0 170.208 1.563 50 0 ADAARM CCCCCCS(=O)(=O)[O-] 1840995 375285714 /nfs/dbraw/zinc/28/57/14/375285714.db2.gz FYAQQULBLMNGAH-UHFFFAOYSA-N -1 0 166.242 1.455 50 0 in-vitro ADAARM CCC(F)(F)C(=O)[O-] 2506706 375286736 /nfs/dbraw/zinc/28/67/36/375286736.db2.gz SBSKRVZFWQPJID-UHFFFAOYSA-N -1 0 124.086 1.116 50 0 in-vitro ADAARM Cc1ccc(-c2nc(=N)s[n-]2)o1 28405276 375293212 /nfs/dbraw/zinc/29/32/12/375293212.db2.gz SAGATEPPWVUPHS-UHFFFAOYSA-N -1 0 181.220 1.519 50 0 ADAARM O=C([O-])[C@@H]1CCO[C@H]1C(F)(F)F 57349068 375304142 /nfs/dbraw/zinc/30/41/42/375304142.db2.gz GLRQBASJUIOWPZ-QWWZWVQMSA-N -1 0 184.113 1.038 50 0 ADAARM CC[C@@H](C(=O)[O-])C1CCOCC1 64033396 375315182 /nfs/dbraw/zinc/31/51/82/375315182.db2.gz KMHHJXMKVVRSHP-MRVPVSSYSA-N -1 0 172.224 1.524 50 0 ADAARM O=C([O-])c1cnc(OC2CCC2)cn1 70582557 375334205 /nfs/dbraw/zinc/33/42/05/375334205.db2.gz LYFYHJMRJRLDRW-UHFFFAOYSA-N -1 0 194.190 1.106 50 0 ADAARM CC(C)COc1cnc(C(=O)[O-])cn1 70582537 375335294 /nfs/dbraw/zinc/33/52/94/375335294.db2.gz QZUUVFOJQCUTSO-UHFFFAOYSA-N -1 0 196.206 1.210 50 0 ADAARM COc1cc([S-])c(N)cc1F 82474457 375363739 /nfs/dbraw/zinc/36/37/39/375363739.db2.gz MIGMLGWXAYKBFT-UHFFFAOYSA-N -1 0 173.212 1.705 50 0 ADAARM O=C([O-])c1ccc2cnccc2c1O 117019289 375392509 /nfs/dbraw/zinc/39/25/09/375392509.db2.gz PBLPJPWRZAZPGJ-UHFFFAOYSA-N -1 0 189.170 1.639 50 0 ADAARM Cc1cc(O)cc2sc(=O)oc12 238481579 375428409 /nfs/dbraw/zinc/42/84/09/375428409.db2.gz DLJLTTCYUKKPIK-UHFFFAOYSA-N -1 0 182.200 1.869 50 0 ADAARM CC1(C)CC[C@H](C(=O)[O-])CO1 306147552 375439071 /nfs/dbraw/zinc/43/90/71/375439071.db2.gz QJOGISLWWSNCOS-LURJTMIESA-N -1 0 158.197 1.276 50 0 ADAARM O=C([O-])C1CC2(C1)CC2(F)F 407985644 375537827 /nfs/dbraw/zinc/53/78/27/375537827.db2.gz CSENACBSALYMRZ-UHFFFAOYSA-N -1 0 162.135 1.506 50 0 ADAARM CC(=O)N[C@@](C)(CC(=O)[O-])C(C)C 648341591 375709154 /nfs/dbraw/zinc/70/91/54/375709154.db2.gz WLGZPWLKVMHOGR-VIFPVBQESA-N -1 0 187.239 1.012 50 0 ADAARM CC(=O)N[C@](C)(CC(=O)[O-])C(C)C 648341590 375709200 /nfs/dbraw/zinc/70/92/00/375709200.db2.gz WLGZPWLKVMHOGR-SECBINFHSA-N -1 0 187.239 1.012 50 0 ADAARM CC[C@H](C)C[C@@H](NC(C)=O)C(=O)[O-] 69552599 409408082 /nfs/dbraw/zinc/40/80/82/409408082.db2.gz NTPVRIRNCPKDHS-POYBYMJQSA-N -1 0 187.239 1.012 50 0 ADAARM C[C@H]1C[C@H](CC(=O)[O-])C[C@@H](C)O1 245228076 409527602 /nfs/dbraw/zinc/52/76/02/409527602.db2.gz BKTNOWDCQOFYEY-RNLVFQAGSA-N -1 0 172.224 1.665 50 0 in-vitro ADAARM O=C([O-])COc1cccnc1Cl 738619913 600519726 /nfs/dbraw/zinc/51/97/26/600519726.db2.gz ULYVPNIRNXVJOX-UHFFFAOYSA-N -1 0 187.582 1.198 50 0 ADAARM Cc1nccc2cc(C(=O)[O-])[nH]c12 74308370 573314931 /nfs/dbraw/zinc/31/49/31/573314931.db2.gz DILSDHGRVDXYSM-UHFFFAOYSA-N -1 0 176.175 1.570 50 0 ADAARM O=C([O-])[C@H](F)c1ccc(F)cc1 86242859 573326207 /nfs/dbraw/zinc/32/62/07/573326207.db2.gz ROBMLOVUFQYSCR-SSDOTTSWSA-N -1 0 172.130 1.921 50 0 ADAARM O=C([O-])[C@@H](F)c1ccc(F)cc1 86242858 573326880 /nfs/dbraw/zinc/32/68/80/573326880.db2.gz ROBMLOVUFQYSCR-ZETCQYMHSA-N -1 0 172.130 1.921 50 0 ADAARM COc1ccc(C)c(C=O)c1C(=O)[O-] 238361988 573366433 /nfs/dbraw/zinc/36/64/33/573366433.db2.gz UYCOQDLLWRWIMV-UHFFFAOYSA-N -1 0 194.186 1.514 50 0 ADAARM COc1ccc2cc(C(=O)[O-])[nH]c2n1 238373351 573379730 /nfs/dbraw/zinc/37/97/30/573379730.db2.gz ZKSSEMQCSJXNBK-UHFFFAOYSA-N -1 0 192.174 1.270 50 0 ADAARM C[C@H]1CCc2nc(C(=O)[O-])sc2C1 86518004 573469863 /nfs/dbraw/zinc/46/98/63/573469863.db2.gz VJIZTQIGQBCWCE-YFKPBYRVSA-N -1 0 197.259 1.966 50 0 ADAARM C[C@@H]1CCc2nc(C(=O)[O-])sc2C1 86518002 573470237 /nfs/dbraw/zinc/47/02/37/573470237.db2.gz VJIZTQIGQBCWCE-RXMQYKEDSA-N -1 0 197.259 1.966 50 0 ADAARM CC(C)C(F)(F)CC(=O)[O-] 107282034 573473618 /nfs/dbraw/zinc/47/36/18/573473618.db2.gz IQNXBGWKQCXXHC-UHFFFAOYSA-N -1 0 152.140 1.752 50 0 ADAARM O=C([O-])CC(F)(F)c1ccncc1 107282104 573473658 /nfs/dbraw/zinc/47/36/58/573473658.db2.gz UHLPOFJXLKDRTK-UHFFFAOYSA-N -1 0 187.145 1.648 50 0 ADAARM O=C([O-])CC(F)(F)C1CC1 107282038 573474964 /nfs/dbraw/zinc/47/49/64/573474964.db2.gz UCWMVCBGTYYQLG-UHFFFAOYSA-N -1 0 150.124 1.506 50 0 ADAARM C[C@H]1CCC[C@](O)(C(=O)[O-])CC1 83434654 573501316 /nfs/dbraw/zinc/50/13/16/573501316.db2.gz IGLDUKSJBCHROV-IONNQARKSA-N -1 0 172.224 1.402 50 0 ADAARM C[C@@H]1CCC[C@](O)(C(=O)[O-])CC1 83434653 573500766 /nfs/dbraw/zinc/50/07/66/573500766.db2.gz IGLDUKSJBCHROV-VXNVDRBHSA-N -1 0 172.224 1.402 50 0 ADAARM O=C([O-])[C@@H]1CCCc2ncccc21 107408638 573584305 /nfs/dbraw/zinc/58/43/05/573584305.db2.gz QFELNOJGYONUSQ-MRVPVSSYSA-N -1 0 177.203 1.586 50 0 ADAARM O=C([O-])[C@@H]1CCCC12CCOCC2 107416743 573587279 /nfs/dbraw/zinc/58/72/79/573587279.db2.gz SWSZHXJUGSNQTK-QMMMGPOBSA-N -1 0 184.235 1.668 50 0 ADAARM Cc1ccc(SC(=O)C(=O)[O-])cc1 238471322 573655979 /nfs/dbraw/zinc/65/59/79/573655979.db2.gz LNDOQDGECNYAJM-UHFFFAOYSA-N -1 0 196.227 1.698 50 0 ADAARM Cc1cnc2c(C(=O)[O-])c(C)nn2c1 84452508 573901064 /nfs/dbraw/zinc/90/10/64/573901064.db2.gz QAFJPPUHOWPXLF-UHFFFAOYSA-N -1 0 191.190 1.044 50 0 ADAARM O=C([O-])c1ccc2n[nH]cc2c1Cl 259584595 573902720 /nfs/dbraw/zinc/90/27/20/573902720.db2.gz XSQUXNABXVRJHD-UHFFFAOYSA-N -1 0 196.593 1.915 50 0 ADAARM Cc1nc(CC(C)C)[n-]c(=O)c1F 85005091 573946567 /nfs/dbraw/zinc/94/65/67/573946567.db2.gz RWCCLAGDDVWIJI-UHFFFAOYSA-N -1 0 184.214 1.416 50 0 ADAARM O=C([O-])CC1(CO)CCCC1 258468981 574034707 /nfs/dbraw/zinc/03/47/07/574034707.db2.gz HZGURCJYWQLCHE-UHFFFAOYSA-N -1 0 158.197 1.014 50 0 ADAARM Cc1cc(C)cc(S(=O)(=O)[O-])c1 2013569 518186993 /nfs/dbraw/zinc/18/69/93/518186993.db2.gz QFVYAQIVJUCNSJ-UHFFFAOYSA-N -1 0 186.232 1.550 50 0 ADAARM Cc1cc(CC(=O)[O-])c(C)s1 34257214 518187076 /nfs/dbraw/zinc/18/70/76/518187076.db2.gz ZOFRUWPIASCICK-UHFFFAOYSA-N -1 0 170.233 1.992 50 0 in-vitro ADAARM Cc1cc(Cl)c(N)c(C(=O)[O-])c1 20475940 518187161 /nfs/dbraw/zinc/18/71/61/518187161.db2.gz HJKJNACNNALPNP-UHFFFAOYSA-N -1 0 185.610 1.929 50 0 in-vitro ADAARM CC(C)(CC(F)F)C(=O)[O-] 86339423 519197685 /nfs/dbraw/zinc/19/76/85/519197685.db2.gz CXEPIJBZFSIYOY-UHFFFAOYSA-N -1 0 152.140 1.752 50 0 ADAARM CC(=O)Nc1ccc(C(=O)[O-])s1 4344196 519711175 /nfs/dbraw/zinc/71/11/75/519711175.db2.gz ZRQHWNVTOWFQTA-UHFFFAOYSA-N -1 0 185.204 1.405 50 0 ADAARM CC(C)C[C@@H](C(=O)[O-])n1ccnc1 104401642 519770036 /nfs/dbraw/zinc/77/00/36/519770036.db2.gz PJQNDAFEYAGZDY-QMMMGPOBSA-N -1 0 182.223 1.555 50 0 ADAARM CCC1=C(C(=O)[O-])SC(C)N1 390825642 519849240 /nfs/dbraw/zinc/84/92/40/519849240.db2.gz LBYNVDGQVVYUOW-UHFFFAOYSA-N -1 0 172.229 1.538 50 0 ADAARM CCCC1=C(C(=O)[O-])SC(C)N1 390825644 519892761 /nfs/dbraw/zinc/89/27/61/519892761.db2.gz WJCJVRCXHUENRE-UHFFFAOYSA-N -1 0 186.256 1.928 50 0 ADAARM FC(F)(F)c1n[nH]c(=S)[n-]1 4716371 629654375 /nfs/dbraw/zinc/65/43/75/629654375.db2.gz GNXURBGECTYCRJ-UHFFFAOYSA-N -1 0 169.131 1.112 50 0 in-vitro ADAARM CC(C)(C)OCCOCCC(=O)[O-] 146103787 629764133 /nfs/dbraw/zinc/76/41/33/629764133.db2.gz ZPVVAPBOXJIRDQ-UHFFFAOYSA-N -1 0 190.239 1.293 50 0 ADAARM Cc1cccc([S@@](=O)[O-])c1C 147478030 629769719 /nfs/dbraw/zinc/76/97/19/629769719.db2.gz POAPQDFSSNTAIQ-UHFFFAOYSA-N -1 0 170.233 1.884 50 0 ADAARM CCC(=O)[C@@H]1CCCC[C@@H]1C(=O)[O-] 148448845 629952655 /nfs/dbraw/zinc/95/26/55/629952655.db2.gz SYPZNRMJHWDYQA-SFYZADRCSA-N -1 0 184.235 1.857 50 0 ADAARM CCCC[C@@](C)(F)C(=O)[O-] 34129676 521121947 /nfs/dbraw/zinc/12/19/47/521121947.db2.gz MUUUOAHALCQUQV-SSDOTTSWSA-N -1 0 148.177 1.989 50 0 ADAARM CCCc1cc(=O)n2[n-]c(C)cc2n1 4434609 521346458 /nfs/dbraw/zinc/34/64/58/521346458.db2.gz YSTXMXRLJNLVDX-UHFFFAOYSA-N -1 0 191.234 1.284 50 0 ADAARM CO[C@@H](CC(=O)[O-])C(F)(F)F 62759119 523500539 /nfs/dbraw/zinc/50/05/39/523500539.db2.gz XZMRZTOUMNVPQY-VKHMYHEASA-N -1 0 172.102 1.038 50 0 in-vitro ADAARM COc1ccc(C(=O)[O-])c(F)c1 2566480 523766424 /nfs/dbraw/zinc/76/64/24/523766424.db2.gz UPWMPIKNUXTWFP-UHFFFAOYSA-N -1 0 170.139 1.533 50 0 in-vitro ADAARM COc1ccc(C(=O)[O-])s1 4434662 523767439 /nfs/dbraw/zinc/76/74/39/523767439.db2.gz ILLPXKQRQUSURG-UHFFFAOYSA-N -1 0 158.178 1.455 50 0 in-vitro ADAARM CN1CCCc2cccc(C(=O)[O-])c21 82889317 523864520 /nfs/dbraw/zinc/86/45/20/523864520.db2.gz PWUIQACYLMTPEK-UHFFFAOYSA-N -1 0 191.230 1.767 50 0 ADAARM CC(C)[C@@H](C(=O)[O-])c1ccn(C)n1 82874978 630047665 /nfs/dbraw/zinc/04/76/65/630047665.db2.gz KODOVLQHAMIVFA-MRVPVSSYSA-N -1 0 182.223 1.244 50 0 ADAARM CC(C)[C@H](C(=O)[O-])c1ccn(C)n1 82874977 630048194 /nfs/dbraw/zinc/04/81/94/630048194.db2.gz KODOVLQHAMIVFA-QMMMGPOBSA-N -1 0 182.223 1.244 50 0 ADAARM CO[C@H](CC(=O)[O-])C(F)(F)F 62759120 523928484 /nfs/dbraw/zinc/92/84/84/523928484.db2.gz XZMRZTOUMNVPQY-GSVOUGTGSA-N -1 0 172.102 1.038 50 0 in-vitro ADAARM Cn1ccc2ccnc(C(=O)[O-])c21 950756025 630209458 /nfs/dbraw/zinc/20/94/58/630209458.db2.gz BLROMCRVZHKANM-UHFFFAOYSA-N -1 0 176.175 1.272 50 0 ADAARM C[C@H]1CCCc2ncc(C(=O)[O-])n21 107168382 524230127 /nfs/dbraw/zinc/23/01/27/524230127.db2.gz HOHDRALPTPPVRL-LURJTMIESA-N -1 0 180.207 1.479 50 0 ADAARM C[C@@H]1CCCc2ncc(C(=O)[O-])n21 107168379 524434876 /nfs/dbraw/zinc/43/48/76/524434876.db2.gz HOHDRALPTPPVRL-ZCFIWIBFSA-N -1 0 180.207 1.479 50 0 ADAARM CON=Cc1ccc(C(=O)[O-])cc1 254444143 630818451 /nfs/dbraw/zinc/81/84/51/630818451.db2.gz GOJYSIUTEMBHIG-UHFFFAOYSA-N -1 0 179.175 1.365 50 0 ADAARM O=C([O-])Cc1cc(C(F)(F)F)co1 82893734 630846324 /nfs/dbraw/zinc/84/63/24/630846324.db2.gz XPYNEPITPZHMKW-UHFFFAOYSA-N -1 0 194.108 1.926 50 0 ADAARM Cc1ccc(O)c(C=O)c1C(=O)[O-] 60040350 630858219 /nfs/dbraw/zinc/85/82/19/630858219.db2.gz RLMJTYFLBMHIDS-UHFFFAOYSA-N -1 0 180.159 1.211 50 0 ADAARM Cc1cc(CC(=O)[O-])c(F)cc1F 135775493 524633622 /nfs/dbraw/zinc/63/36/22/524633622.db2.gz NZQZQSGHXGUJOZ-UHFFFAOYSA-N -1 0 186.157 1.900 50 0 ADAARM CC(=O)N[C@@H](CC(=O)[O-])CC(C)C 39126449 631146307 /nfs/dbraw/zinc/14/63/07/631146307.db2.gz QXVNWFGYESVXFT-MRVPVSSYSA-N -1 0 187.239 1.012 50 0 ADAARM C[C@H]1CCS[C@@H]1C(=O)[O-] 950757380 631156034 /nfs/dbraw/zinc/15/60/34/631156034.db2.gz YDOQCFROTSQOJU-WHFBIAKZSA-N -1 0 146.211 1.213 50 0 ADAARM C[C@H]1CCS[C@H]1C(=O)[O-] 950757377 631156051 /nfs/dbraw/zinc/15/60/51/631156051.db2.gz YDOQCFROTSQOJU-CRCLSJGQSA-N -1 0 146.211 1.213 50 0 ADAARM Nc1ccc(-n2ccc(=O)[n-]2)c(F)c1 950756118 631156230 /nfs/dbraw/zinc/15/62/30/631156230.db2.gz QJOHJHACDUMHSI-UHFFFAOYSA-N -1 0 193.181 1.299 50 0 ADAARM CCc1c[nH]cc1C(=O)[O-] 77260213 631155092 /nfs/dbraw/zinc/15/50/92/631155092.db2.gz JCWLQJLPCFWKMW-UHFFFAOYSA-N -1 0 139.154 1.275 50 0 ADAARM CC1(C)CC(C)(C(=O)[O-])C1 77260353 631155102 /nfs/dbraw/zinc/15/51/02/631155102.db2.gz JJSSRNZADBBEEV-UHFFFAOYSA-N -1 0 142.198 1.897 50 0 ADAARM Cc1cc(C2CC2)ncc1C(=O)[O-] 950756204 631155802 /nfs/dbraw/zinc/15/58/02/631155802.db2.gz XJCBKBRXNFHFJZ-UHFFFAOYSA-N -1 0 177.203 1.966 50 0 ADAARM C[C@@H]1CCS[C@@H]1C(=O)[O-] 950757379 631155956 /nfs/dbraw/zinc/15/59/56/631155956.db2.gz YDOQCFROTSQOJU-UHNVWZDZSA-N -1 0 146.211 1.213 50 0 ADAARM O=C([O-])c1cnn([C@H]2CC2(F)F)c1 950756207 631156046 /nfs/dbraw/zinc/15/60/46/631156046.db2.gz XOSUOSQZVIFQJM-YFKPBYRVSA-N -1 0 188.133 1.161 50 0 ADAARM C[C@@H]1CCS[C@H]1C(=O)[O-] 950757378 631156302 /nfs/dbraw/zinc/15/63/02/631156302.db2.gz YDOQCFROTSQOJU-RFZPGFLSSA-N -1 0 146.211 1.213 50 0 ADAARM O=C([O-])c1cnn([C@@H]2CC2(F)F)c1 950756206 631156614 /nfs/dbraw/zinc/15/66/14/631156614.db2.gz XOSUOSQZVIFQJM-RXMQYKEDSA-N -1 0 188.133 1.161 50 0 ADAARM C[C@@H]1CCC[C@H](OCC(=O)[O-])[C@@H]1C 958528585 631164278 /nfs/dbraw/zinc/16/42/78/631164278.db2.gz RBMZAZLKCZDWET-HLTSFMKQSA-N -1 0 186.251 1.912 50 0 ADAARM C[C@H]1[C@H](C)CCC[C@H]1OCC(=O)[O-] 958528595 631164600 /nfs/dbraw/zinc/16/46/00/631164600.db2.gz RBMZAZLKCZDWET-HRDYMLBCSA-N -1 0 186.251 1.912 50 0 ADAARM C[C@@H]1CCC[C@@H](OCC(=O)[O-])[C@@H]1C 958528597 631164717 /nfs/dbraw/zinc/16/47/17/631164717.db2.gz RBMZAZLKCZDWET-IWSPIJDZSA-N -1 0 186.251 1.912 50 0 ADAARM C[C@@H]1[C@@H](OCC(=O)[O-])CCC[C@H]1C 958528599 631164863 /nfs/dbraw/zinc/16/48/63/631164863.db2.gz RBMZAZLKCZDWET-VGMNWLOBSA-N -1 0 186.251 1.912 50 0 ADAARM C[C@H]1C[C@@H](C)C[C@H](OCC(=O)[O-])C1 252156677 631165297 /nfs/dbraw/zinc/16/52/97/631165297.db2.gz PFTRQZLPDWAFRW-BRPSZJMVSA-N -1 0 186.251 1.912 50 0 ADAARM C[C@@H]1[C@H](C(=O)[O-])[C@@H]1C1CC1 253483681 631166923 /nfs/dbraw/zinc/16/69/23/631166923.db2.gz AIEKCBPJFJEROH-QTSITTDLSA-N -1 0 140.182 1.363 50 0 ADAARM C[C@@H]1[C@H](C(=O)[O-])[C@H]1C1CC1 253483680 631167194 /nfs/dbraw/zinc/16/71/94/631167194.db2.gz AIEKCBPJFJEROH-JHYUDYDFSA-N -1 0 140.182 1.363 50 0 ADAARM CCC(F)(F)CC(=O)[O-] 115074683 631172193 /nfs/dbraw/zinc/17/21/93/631172193.db2.gz NZTULHWJWZJAMQ-UHFFFAOYSA-N -1 0 138.113 1.506 50 0 ADAARM C[C@H](OCC(=O)[O-])c1ccccc1 19482443 631172409 /nfs/dbraw/zinc/17/24/09/631172409.db2.gz MESVXMAXLWWIFF-QMMMGPOBSA-N -1 0 180.203 1.849 50 0 ADAARM COc1ccc2c(C(=O)[O-])cnn2c1 84312714 525494592 /nfs/dbraw/zinc/49/45/92/525494592.db2.gz BGPGKAMXDIQKIM-UHFFFAOYSA-N -1 0 192.174 1.041 50 0 in-vitro ADAARM O=C([O-])c1cc(F)c(O)cc1Cl 238647610 1224237993 /nfs/dbraw/zinc/23/79/93/1224237993.db2.gz GGUVILIBYANXHC-UHFFFAOYSA-N -1 0 190.557 1.883 50 0 ADAARM Cc1cc(F)cc(F)c1CC(=O)[O-] 263623373 1224243268 /nfs/dbraw/zinc/24/32/68/1224243268.db2.gz GVPNSMRHPZTLFK-UHFFFAOYSA-N -1 0 186.157 1.900 50 0 ADAARM Cc1ccn2cnc(C(=O)[O-])c2c1 107164910 525618981 /nfs/dbraw/zinc/61/89/81/525618981.db2.gz UFVHWQHXTRQQEN-UHFFFAOYSA-N -1 0 176.175 1.341 50 0 in-vitro ADAARM O=C([O-])C1(O)CC(c2ccccc2)C1 606264434 1224348114 /nfs/dbraw/zinc/34/81/14/1224348114.db2.gz NISXNPHYOJACHC-UHFFFAOYSA-N -1 0 192.214 1.380 50 0 ADAARM Cc1ccoc1CC(=O)[O-] 82837783 525791111 /nfs/dbraw/zinc/79/11/11/525791111.db2.gz CBSHDIOVDAMDFJ-UHFFFAOYSA-N -1 0 140.138 1.215 50 0 in-vitro ADAARM O=C([O-])C[C@H]1CC[C@H](C2CC2)O1 675050830 538447397 /nfs/dbraw/zinc/44/73/97/538447397.db2.gz QKINABTWHHGBCW-HTQZYQBOSA-N -1 0 170.208 1.419 50 0 ADAARM COc1cccc(CC(=O)[O-])c1C 84446114 525876811 /nfs/dbraw/zinc/87/68/11/525876811.db2.gz VITXJZAFITXKJF-UHFFFAOYSA-N -1 0 180.203 1.631 50 0 in-vitro ADAARM O=C([O-])[C@@H]1CCNc2cc(F)ccc21 83983121 526280709 /nfs/dbraw/zinc/28/07/09/526280709.db2.gz RLCHXHGIHXSTID-MRVPVSSYSA-N -1 0 195.193 1.810 50 0 ADAARM O=C([O-])[C@H]1CCNc2cc(F)ccc21 83983120 526328380 /nfs/dbraw/zinc/32/83/80/526328380.db2.gz RLCHXHGIHXSTID-QMMMGPOBSA-N -1 0 195.193 1.810 50 0 ADAARM O=C([O-])c1ccc(CF)cc1 34201701 526364452 /nfs/dbraw/zinc/36/44/52/526364452.db2.gz QADXJCSDQCVCIS-UHFFFAOYSA-N -1 0 154.140 1.854 50 0 in-vitro ADAARM O=C([O-])c1ccn2ccsc12 88190000 526398469 /nfs/dbraw/zinc/39/84/69/526398469.db2.gz SWVBPJMJJQONPB-UHFFFAOYSA-N -1 0 167.189 1.699 50 0 ADAARM Cc1nc(C2CC2)[n-]c(=O)c1F 83138106 526770465 /nfs/dbraw/zinc/77/04/65/526770465.db2.gz FXCKDHQABXFVCN-UHFFFAOYSA-N -1 0 168.171 1.095 50 0 ADAARM CC(=O)Nc1cccc(C(=O)[O-])c1C 20136410 527039109 /nfs/dbraw/zinc/03/91/09/527039109.db2.gz NWXFTFZSOVTXIX-UHFFFAOYSA-N -1 0 193.202 1.652 50 0 in-vitro ADAARM Cn1cc(-c2ccoc2C(=O)[O-])cn1 306201024 527136137 /nfs/dbraw/zinc/13/61/37/527136137.db2.gz ULIRBHOZFGBPQN-UHFFFAOYSA-N -1 0 192.174 1.378 50 0 ADAARM O=Cc1cc(F)c([O-])cc1O 147164140 527145277 /nfs/dbraw/zinc/14/52/77/527145277.db2.gz YZJUKXLHKFKYPN-UHFFFAOYSA-N -1 0 156.112 1.049 50 0 ADAARM O=Cc1ccc(/C=C/C(=O)[O-])o1 306228370 527145594 /nfs/dbraw/zinc/14/55/94/527145594.db2.gz FGUHOWUXUZYZKP-ONEGZZNKSA-N -1 0 166.132 1.190 50 0 ADAARM Nc1c(C(=O)[O-])ncc2ccccc12 131883296 527437930 /nfs/dbraw/zinc/43/79/30/527437930.db2.gz AXXDGYYOEPMSLD-UHFFFAOYSA-N -1 0 188.186 1.515 50 0 ADAARM Cn1nc(C(F)F)c(C(=O)[O-])c1F 60150860 527550253 /nfs/dbraw/zinc/55/02/53/527550253.db2.gz AXJCNOQHTJLWDH-UHFFFAOYSA-N -1 0 194.112 1.195 50 0 ADAARM O=C([O-])C1=C[C@@H]2C=C[C@@H]3C=C[C@@H]1[C@@H]32 71785642 527560607 /nfs/dbraw/zinc/56/06/07/527560607.db2.gz IQTLWVGPDBQIMN-VEVYYDQMSA-N -1 0 174.199 1.615 50 0 ADAARM Nc1sc2c(c1C(=O)[O-])CCOC2 40457287 527581604 /nfs/dbraw/zinc/58/16/04/527581604.db2.gz PISWGKLHWQOPNZ-UHFFFAOYSA-N -1 0 199.231 1.101 50 0 ADAARM O=C([O-])C[C@@H]1CNc2ccccc21 5572446 527631809 /nfs/dbraw/zinc/63/18/09/527631809.db2.gz DHBPCLVYRILLIN-SSDOTTSWSA-N -1 0 177.203 1.670 50 0 in-vitro ADAARM O=C([O-])C[C@H]1CNc2ccccc21 5572457 527636170 /nfs/dbraw/zinc/63/61/70/527636170.db2.gz DHBPCLVYRILLIN-ZETCQYMHSA-N -1 0 177.203 1.670 50 0 in-vitro ADAARM CCCCCCC(=O)C(=O)[O-] 1587728 528113616 /nfs/dbraw/zinc/11/36/16/528113616.db2.gz GPPUPQFYDYLTIY-UHFFFAOYSA-N -1 0 158.197 1.611 50 0 endogenous,in-man ADAARM CN(C)c1ccc(C(=O)[O-])cc1F 20080128 529778581 /nfs/dbraw/zinc/77/85/81/529778581.db2.gz ALMADAASYUEHSC-UHFFFAOYSA-N -1 0 183.182 1.590 50 0 in-vitro ADAARM