smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COC(=O)C1=C(O)C(=O)CCC1 122635645 673944034 /nfs/dbraw/zinc/94/40/34/673944034.db2.gz MDLFOTHGALDARU-RXMQYKEDSA-N 0 0 170.164 0.098 50 10 ACCARN CCCC(=O)C=C(O)C(C)=O 122637328 566263905 /nfs/dbraw/zinc/26/39/05/566263905.db2.gz YZYNVMPZLPGZPN-UHFFFAOYSA-N 0 0 156.181 0.904 50 10 ACCARN Nc1ccc(C2=NNC(=O)CO2)cc1 34354714 572074670 /nfs/dbraw/zinc/07/46/70/572074670.db2.gz GULMALYPRWHMKP-UHFFFAOYSA-N 0 0 191.190 0.077 50 10 ACCARN COC(=O)[C@@H](N)c1ccc(O)c(O)c1 85479022 573039905 /nfs/dbraw/zinc/03/99/05/573039905.db2.gz BLEDBBPEBDJXGP-QMMMGPOBSA-N 0 0 197.190 0.271 50 10 ACCARN Oc1cccc2c1C[NH2+]CCO2 107160559 573391355 /nfs/dbraw/zinc/39/13/55/573391355.db2.gz SVZOUBOXWBVTIF-UHFFFAOYSA-N 0 0 165.192 0.874 50 10 ACCARN CCC(=O)C(=O)CC 1602516 574411316 /nfs/dbraw/zinc/41/13/16/574411316.db2.gz KVFQMAZOBTXCAZ-UHFFFAOYSA-N 0 0 114.144 0.945 50 10 endogenous,in-man ACCARN CCCC(=O)C(C)=O 1663923 574411370 /nfs/dbraw/zinc/41/13/70/574411370.db2.gz MWVFCEVNXHTDNF-UHFFFAOYSA-N 0 0 114.144 0.945 50 10 endogenous,in-man ACCARN C[C@@H]1CC(=O)C(=O)[C@@H]1C 1850694 574411582 /nfs/dbraw/zinc/41/15/82/574411582.db2.gz WGAVDEVFJDQIMZ-RFZPGFLSSA-N 0 0 126.155 0.801 50 10 endogenous,in-man ACCARN C[C@H]1CC(=O)C(=O)[C@H]1C 1850690 574411583 /nfs/dbraw/zinc/41/15/83/574411583.db2.gz WGAVDEVFJDQIMZ-WHFBIAKZSA-N 0 0 126.155 0.801 50 10 endogenous,in-man ACCARN C[C@@H]1C(=O)C(=O)C[C@H]1C 1850692 574411586 /nfs/dbraw/zinc/41/15/86/574411586.db2.gz WGAVDEVFJDQIMZ-UHNVWZDZSA-N 0 0 126.155 0.801 50 10 endogenous,in-man ACCARN C[C@H]1CC(=O)C(=O)[C@@H]1C 1850693 574411600 /nfs/dbraw/zinc/41/16/00/574411600.db2.gz WGAVDEVFJDQIMZ-CRCLSJGQSA-N 0 0 126.155 0.801 50 10 endogenous,in-man ACCARN CC(C)(C)C1(C)NNC(=S)NN1 670419875 486740636 /nfs/dbraw/zinc/74/06/36/486740636.db2.gz WGNADMPEYCYZJQ-UHFFFAOYSA-N 0 0 188.300 0.236 50 10 ACCARN OCCc1ccc(O)c(O)c1 2379217 582488891 /nfs/dbraw/zinc/48/88/91/582488891.db2.gz JUUBCHWRXWPFFH-UHFFFAOYSA-N 0 0 154.165 0.633 50 10 endogenous,investigational ACCARN CCOC(=O)C1=C(O)C(=O)CCC1 135098333 582668815 /nfs/dbraw/zinc/66/88/15/582668815.db2.gz VRDGDPBEEZEOFK-LURJTMIESA-N 0 0 184.191 0.488 50 10 ACCARN CCOC(=O)C1=C(O)C(=O)CCC1 135098316 582668907 /nfs/dbraw/zinc/66/89/07/582668907.db2.gz VRDGDPBEEZEOFK-ZCFIWIBFSA-N 0 0 184.191 0.488 50 10 ACCARN Nc1ccc(N2CCNC(=O)C2)cc1 17156051 132183449 /nfs/dbraw/zinc/18/34/49/132183449.db2.gz PZAWODZZVTUFBG-UHFFFAOYSA-N 0 0 191.234 0.205 50 10 in-vitro ACCARN Nc1ccc(N2CCOCC2=O)cc1 20398316 132185724 /nfs/dbraw/zinc/18/57/24/132185724.db2.gz MHCRLDZZHOVFEE-UHFFFAOYSA-N 0 0 192.218 0.632 50 10 in-vitro ACCARN OC[C@@H](O)c1ccc(O)c(O)c1 402870 136407242 /nfs/dbraw/zinc/40/72/42/136407242.db2.gz MTVWFVDWRVYDOR-MRVPVSSYSA-N 0 0 170.164 0.124 50 10 endogenous,in-man ACCARN CN(C)C(=O)COc1ccc(N)cc1 1669742 342955966 /nfs/dbraw/zinc/95/59/66/342955966.db2.gz OKAMTSBFXRCKAS-UHFFFAOYSA-N 0 0 194.234 0.736 50 10 in-vitro ACCARN CN(C)c1ccc([C@H]([NH3+])C(=O)[O-])cc1 2582481 342978778 /nfs/dbraw/zinc/97/87/78/342978778.db2.gz ZFEBPWVKGQEONY-VIFPVBQESA-N 0 0 194.234 0.837 50 10 in-vitro ACCARN O=NNO 8383208 343018322 /nfs/dbraw/zinc/01/83/22/343018322.db2.gz NFMHSPWHNQRFNR-UHFFFAOYSA-N 0 0 62.028 0.217 50 10 in-vitro ACCARN CC=CC=C1C(=O)NC(=S)NC1=O 3121577 166060992 /nfs/dbraw/zinc/06/09/92/166060992.db2.gz KXNPSQQNORGKEB-NSCUHMNNSA-N 0 0 196.231 0.020 50 10 ACCARN CC(=O)C(C)=O 1532732 166235546 /nfs/dbraw/zinc/23/55/46/166235546.db2.gz QSJXEFYPDANLFS-UHFFFAOYSA-N 0 0 86.090 0.164 50 10 endogenous,in-man ACCARN CC(=O)C=C(O)C(C)=O 86864960 166237269 /nfs/dbraw/zinc/23/72/69/166237269.db2.gz POASQEFMMPWSLD-UHFFFAOYSA-N 0 0 128.127 0.124 50 10 ACCARN CC(=O)N1C(=O)Cc2cc(N)ccc21 38841680 166255048 /nfs/dbraw/zinc/25/50/48/166255048.db2.gz NFPWJICZQKSALC-UHFFFAOYSA-N 0 0 190.202 0.704 50 10 ACCARN CC(=O)NCc1ccc(N)cc1 391625 166273813 /nfs/dbraw/zinc/27/38/13/166273813.db2.gz QYQYMVAVTKTFEK-UHFFFAOYSA-N 0 0 164.208 0.905 50 10 in-vitro ACCARN CC(=O)NCCc1ccc(O)c(O)c1 402700 166273857 /nfs/dbraw/zinc/27/38/57/166273857.db2.gz OFSAJYZMIPNPHE-UHFFFAOYSA-N 0 0 195.218 0.776 50 10 endogenous,in-man ACCARN CC(=O)NCCc1ccc(N)cc1 1762235 166274398 /nfs/dbraw/zinc/27/43/98/166274398.db2.gz XCAJEXZWARSCGJ-UHFFFAOYSA-N 0 0 178.235 0.947 50 10 ACCARN CC(=O)NCCOc1ccc(N)cc1 1750796 166275610 /nfs/dbraw/zinc/27/56/10/166275610.db2.gz WOVQEYXDOCRQID-UHFFFAOYSA-N 0 0 194.234 0.784 50 10 in-vitro ACCARN CC(=S)CC(N)=O 4794455 166338845 /nfs/dbraw/zinc/33/88/45/166338845.db2.gz SEEGHLNEDFXDTO-UHFFFAOYSA-N 0 0 117.173 0.252 50 10 ACCARN CCC(=O)C(C)=O 1683666 166756655 /nfs/dbraw/zinc/75/66/55/166756655.db2.gz TZMFJUDUGYTVRY-UHFFFAOYSA-N 0 0 100.117 0.555 50 10 endogenous,in-man ACCARN CCNC(=O)COc1ccc(N)cc1 12526559 167237168 /nfs/dbraw/zinc/23/71/68/167237168.db2.gz SWUUNYGVCQZKHM-UHFFFAOYSA-N 0 0 194.234 0.784 50 10 in-vitro ACCARN CCNC(=O)Cc1ccc(N)cc1 12480231 167239813 /nfs/dbraw/zinc/23/98/13/167239813.db2.gz LKDUVXJFNWSXKG-UHFFFAOYSA-N 0 0 178.235 0.947 50 10 in-vitro ACCARN CCOC(=O)CC=O 100055356 167321027 /nfs/dbraw/zinc/32/10/27/167321027.db2.gz NINSPLAPBBAHEW-ONEGZZNKSA-N 0 0 116.116 0.621 50 10 in-vitro ACCARN CCOC(=O)C=C(O)C(C)=O 96373604 167327617 /nfs/dbraw/zinc/32/76/17/167327617.db2.gz VBEKXCGDSLJSKS-UHFFFAOYSA-N 0 0 158.153 0.098 50 10 in-vitro ACCARN CCOC(=O)c1cc(O)c(O)c(O)c1 21790 167368118 /nfs/dbraw/zinc/36/81/18/167368118.db2.gz VFPFQHQNJCMNBZ-UHFFFAOYSA-N 0 0 198.174 0.980 50 10 endogenous,in-man ACCARN CCc1nnn(-c2ccc(N)cc2)n1 72209407 167787074 /nfs/dbraw/zinc/78/70/74/167787074.db2.gz ZMLBHJLOJXUFQC-UHFFFAOYSA-N 0 0 189.222 0.807 50 10 in-vitro ACCARN CN(C)C(=O)Cc1ccc(N)cc1 20154917 167821374 /nfs/dbraw/zinc/82/13/74/167821374.db2.gz HKWHCRLGBUCCTI-UHFFFAOYSA-N 0 0 178.235 0.900 50 10 in-vitro ACCARN CN(CCO)c1ccc(N)cc1 20374521 167884014 /nfs/dbraw/zinc/88/40/14/167884014.db2.gz GJMFIOIYHBJNOY-UHFFFAOYSA-N 0 0 166.224 0.697 50 10 in-vitro ACCARN CNC(=O)CCc1ccc(N)cc1 20221047 167953294 /nfs/dbraw/zinc/95/32/94/167953294.db2.gz XDIZSQMXCUSTBN-UHFFFAOYSA-N 0 0 178.235 0.947 50 10 in-vitro ACCARN CNC(=O)c1ccsc1N 100213389 167978142 /nfs/dbraw/zinc/97/81/42/167978142.db2.gz NQJGYNPZZDGYRM-UHFFFAOYSA-N 0 0 156.210 0.690 50 10 in-vitro ACCARN CO/C=C1\SC(=S)N(C)C1=O 226795655 168075051 /nfs/dbraw/zinc/07/50/51/168075051.db2.gz SREYXTYVJYOXSK-ARJAWSKDSA-N 0 0 189.261 0.964 50 10 ACCARN COC(=O)/C=C1\SC(C)=NC1=O 4580943 168078035 /nfs/dbraw/zinc/07/80/35/168078035.db2.gz LFIPWTUPPQHYIV-HYXAFXHYSA-N 0 0 185.204 0.735 50 10 ACCARN COC(=O)C(C(=O)OC)=S(C)C 4536343 168080353 /nfs/dbraw/zinc/08/03/53/168080353.db2.gz LSWXEHICZZAYOA-UHFFFAOYSA-N 0 0 192.236 0.033 50 10 ACCARN COC(=O)COc1cccc(O)c1O 85392149 168093867 /nfs/dbraw/zinc/09/38/67/168093867.db2.gz IRZAFWJRZUOCBX-UHFFFAOYSA-N 0 0 198.174 0.650 50 10 ACCARN COC(=O)COc1ccc(N)cc1 6288160 168094076 /nfs/dbraw/zinc/09/40/76/168094076.db2.gz YDWPOGYTJVQQIL-UHFFFAOYSA-N 0 0 181.191 0.821 50 10 ACCARN COC(=O)Cc1ccc(N)cc1 1494999 168096120 /nfs/dbraw/zinc/09/61/20/168096120.db2.gz TVIVLENJTXGRAM-UHFFFAOYSA-N 0 0 165.192 0.984 50 10 in-vitro ACCARN COC(=O)Cc1ccc(O)c(O)c1 2566703 168096519 /nfs/dbraw/zinc/09/65/19/168096519.db2.gz UGFILLIGHGZLHE-UHFFFAOYSA-N 0 0 182.175 0.813 50 10 in-vitro ACCARN COC(=O)[C@@H](N)c1ccccc1O 38476046 168108100 /nfs/dbraw/zinc/10/81/00/168108100.db2.gz RWNAZSKIOHFTBS-QMMMGPOBSA-N 0 0 181.191 0.565 50 10 in-vitro ACCARN COC(=O)[C@@]1(OC)C=C[C@@H](OC)O1 3860952 168115846 /nfs/dbraw/zinc/11/58/46/168115846.db2.gz GHVXSSBZJZUDSO-POYBYMJQSA-N 0 0 188.179 0.061 50 10 ACCARN COC(=O)[C@@]1(OC)C=C[C@H](OC)O1 3860953 168116071 /nfs/dbraw/zinc/11/60/71/168116071.db2.gz GHVXSSBZJZUDSO-HTRCEHHLSA-N 0 0 188.179 0.061 50 10 ACCARN COC(=O)[C@H](N)Cc1ccc(N)cc1 13346562 168118798 /nfs/dbraw/zinc/11/87/98/168118798.db2.gz VWHHEDIHZWZRTF-SECBINFHSA-N 0 0 194.234 0.312 50 10 ACCARN COC(=O)[C@H](N)c1ccccc1O 13910302 168121167 /nfs/dbraw/zinc/12/11/67/168121167.db2.gz RWNAZSKIOHFTBS-MRVPVSSYSA-N 0 0 181.191 0.565 50 10 in-vitro ACCARN COC(=O)[C@]1(OC)C=C[C@H](OC)O1 3860955 168125413 /nfs/dbraw/zinc/12/54/13/168125413.db2.gz GHVXSSBZJZUDSO-SVRRBLITSA-N 0 0 188.179 0.061 50 10 ACCARN COC(=O)[C@]1(OC)C=C[C@@H](OC)O1 3860954 168125692 /nfs/dbraw/zinc/12/56/92/168125692.db2.gz GHVXSSBZJZUDSO-XPUUQOCRSA-N 0 0 188.179 0.061 50 10 ACCARN COC(=O)c1cc(O)c(O)c(OC)c1 1556402 168128362 /nfs/dbraw/zinc/12/83/62/168128362.db2.gz LVVUKXKEXOTUPV-UHFFFAOYSA-N 0 0 198.174 0.893 50 10 biogenic,in-vitro ACCARN COC(=O)C1=CC(F)C(=O)NC1=O 38220732 168128419 /nfs/dbraw/zinc/12/84/19/168128419.db2.gz ZSFQAJJFUBORSF-UHFFFAOYSA-N 0 0 187.126 0.419 50 10 ACCARN COC(=O)c1cc(N)c(O)c(O)c1 85412787 168128601 /nfs/dbraw/zinc/12/86/01/168128601.db2.gz IHDLAYOQDWYSRR-UHFFFAOYSA-N 0 0 183.163 0.467 50 10 ACCARN COC(=O)c1cc(O)c(O)c(O)c1 21789 168128833 /nfs/dbraw/zinc/12/88/33/168128833.db2.gz FBSFWRHWHYMIOG-UHFFFAOYSA-N 0 0 184.147 0.590 50 10 biogenic,in-vitro ACCARN COC(=O)c1ccc(O)c(O)c1 405329 168131747 /nfs/dbraw/zinc/13/17/47/168131747.db2.gz CUFLZUDASVUNOE-UHFFFAOYSA-N 0 0 168.148 0.884 50 10 biogenic,in-vitro ACCARN COC(=O)c1ccc(O)c(O)c1O 4789096 168132036 /nfs/dbraw/zinc/13/20/36/168132036.db2.gz ROYOIQWEQVTRBT-UHFFFAOYSA-N 0 0 184.147 0.590 50 10 ACCARN COC(=O)c1ccc([O-])c(C[NH3+])c1 30952854 168132277 /nfs/dbraw/zinc/13/22/77/168132277.db2.gz YZSHPWZCVMDQNE-UHFFFAOYSA-N 0 0 181.191 0.638 50 10 ACCARN COC(=O)c1cccc(O)c1O 1702439 168134089 /nfs/dbraw/zinc/13/40/89/168134089.db2.gz DOAJWTSNTNAEIY-UHFFFAOYSA-N 0 0 168.148 0.884 50 10 in-vitro ACCARN COC=C1C(=O)OC(C)(C)OC1=O 1638658 168147268 /nfs/dbraw/zinc/14/72/68/168147268.db2.gz DVLSQHLXPRYYRC-UHFFFAOYSA-N 0 0 186.163 0.353 50 10 ACCARN COCC(=O)Nc1ccc(N)cc1 8703427 168150702 /nfs/dbraw/zinc/15/07/02/168150702.db2.gz RLHBCXKHVSXMKY-UHFFFAOYSA-N 0 0 180.207 0.854 50 10 in-vitro ACCARN COCCN1C(=O)CSC1=S 15014994 168159634 /nfs/dbraw/zinc/15/96/34/168159634.db2.gz GWQVMKJMRPYEMR-UHFFFAOYSA-N 0 0 191.277 0.493 50 10 in-vitro ACCARN COP(=O)(OC)C([N+]#N)=C(C)[O-] 40435381 168203322 /nfs/dbraw/zinc/20/33/22/168203322.db2.gz SQHSJJGGWYIFCD-UHFFFAOYSA-N 0 0 192.111 0.690 50 10 ACCARN CO[C@@H](CO)c1ccc(O)c(O)c1 87493009 168204258 /nfs/dbraw/zinc/20/42/58/168204258.db2.gz YWTLCGMGZCXRMS-VIFPVBQESA-N 0 0 184.191 0.778 50 10 biogenic ACCARN CO[C@@H]1C=C[C@@](C)(OC)O1 4289104 168205473 /nfs/dbraw/zinc/20/54/73/168205473.db2.gz ODARVONGEVVSAG-BQBZGAKWSA-N 0 0 144.170 0.908 50 10 ACCARN CO[C@@H]1C=C[C@](C)(OC)O1 4289103 168206387 /nfs/dbraw/zinc/20/63/87/168206387.db2.gz ODARVONGEVVSAG-NKWVEPMBSA-N 0 0 144.170 0.908 50 10 ACCARN CO[C@H]1C=C[C@](C)(OC)O1 4289101 168215190 /nfs/dbraw/zinc/21/51/90/168215190.db2.gz ODARVONGEVVSAG-RNFRBKRXSA-N 0 0 144.170 0.908 50 10 ACCARN CO[C@H]1C=C[C@@](C)(OC)O1 4289102 168215560 /nfs/dbraw/zinc/21/55/60/168215560.db2.gz ODARVONGEVVSAG-RQJHMYQMSA-N 0 0 144.170 0.908 50 10 ACCARN CO[C@H](CO)c1ccc(O)c(O)c1 87493010 168215566 /nfs/dbraw/zinc/21/55/66/168215566.db2.gz YWTLCGMGZCXRMS-SECBINFHSA-N 0 0 184.191 0.778 50 10 biogenic ACCARN COc1c(C=O)cc(O)c(O)c1OC 15107095 168225312 /nfs/dbraw/zinc/22/53/12/168225312.db2.gz HIFQHMFGULDFSG-UHFFFAOYSA-N 0 0 198.174 0.928 50 10 ACCARN COc1cc(C=O)cc(O)c1O 1747212 168232644 /nfs/dbraw/zinc/23/26/44/168232644.db2.gz RRKMWVISRMWBAL-UHFFFAOYSA-N 0 0 168.148 0.919 50 10 biogenic,in-vitro ACCARN COc1cc(C=O)c(OC)c(O)c1O 14988390 168233098 /nfs/dbraw/zinc/23/30/98/168233098.db2.gz NZMCTQRHWZGAFA-UHFFFAOYSA-N 0 0 198.174 0.928 50 10 ACCARN COc1ccc(C=O)c(O)c1O 2566018 168247253 /nfs/dbraw/zinc/24/72/53/168247253.db2.gz OJZYLUUHIAKDJT-UHFFFAOYSA-N 0 0 168.148 0.919 50 10 in-vitro ACCARN CS(=O)(=O)Cc1ccc(N)cc1 38063854 168291241 /nfs/dbraw/zinc/29/12/41/168291241.db2.gz HUBANRZFRGDOJQ-UHFFFAOYSA-N 0 0 185.248 0.813 50 10 in-vitro ACCARN CS(=O)(=O)CCc1ccc(N)cc1 38063845 168292441 /nfs/dbraw/zinc/29/24/41/168292441.db2.gz NLERVLSISLIWJW-UHFFFAOYSA-N 0 0 199.275 0.856 50 10 in-vitro ACCARN CS(=O)(=O)Nc1ccc(O)cc1 3074663 168294133 /nfs/dbraw/zinc/29/41/33/168294133.db2.gz YJASRJZSSUOGKB-UHFFFAOYSA-N 0 0 187.220 0.764 50 10 in-vitro ACCARN CS(=O)(=O)Nc1ccc(N)cc1 3991723 168294388 /nfs/dbraw/zinc/29/43/88/168294388.db2.gz ZGZFEDUYJFEJAW-UHFFFAOYSA-N 0 0 186.236 0.640 50 10 in-vitro ACCARN C[C@@H]1CCC(=O)C1=O 1850928 168413943 /nfs/dbraw/zinc/41/39/43/168413943.db2.gz OACYKCIZDVVNJL-SCSAIBSYSA-N 0 0 112.128 0.555 50 10 endogenous,in-man ACCARN C[C@H]1CCCC(=O)C1=O 100023851 168597975 /nfs/dbraw/zinc/59/79/75/168597975.db2.gz JDXJKLGWPNXSHL-YFKPBYRVSA-N 0 0 126.155 0.945 50 10 endogenous,in-man ACCARN C[C@H]1SC(=S)N(N)C1=O 2798508 168673386 /nfs/dbraw/zinc/67/33/86/168673386.db2.gz QUTORNAFWGLBSA-UWTATZPHSA-N 0 0 162.239 0.109 50 10 ACCARN Cc1nnnn1-c1ccc(N)cc1 3877569 168995482 /nfs/dbraw/zinc/99/54/82/168995482.db2.gz NWSABTXLPRLZII-UHFFFAOYSA-N 0 0 175.195 0.553 50 10 in-vitro ACCARN Cc1nonc1[N+](=O)[N-]C#N 100046031 169005380 /nfs/dbraw/zinc/00/53/80/169005380.db2.gz GNISYVIHFMWNTQ-TWGQIWQCSA-N 0 0 153.101 0.453 50 10 ACCARN Cc1no[nH]c1=N[N+]([O-])=C[N+](=O)[O-] 225421796 169006060 /nfs/dbraw/zinc/00/60/60/169006060.db2.gz NHLUMYXKTJAJLK-UHFFFAOYSA-N 0 0 188.123 0.098 50 10 ACCARN Cn1cc2c(cc1=O)CCN2 94986245 169043538 /nfs/dbraw/zinc/04/35/38/169043538.db2.gz YVNJYIVGFDDEFX-UHFFFAOYSA-N 0 0 150.181 0.353 50 10 in-vitro ACCARN Cn1cnn(-c2ccc(N)cc2)c1=O 88611754 169057028 /nfs/dbraw/zinc/05/70/28/169057028.db2.gz UCUUMSPCFOUBHC-UHFFFAOYSA-N 0 0 190.206 0.153 50 10 in-vitro ACCARN Cn1nnc(-c2ccc(O)c(O)c2)n1 14951171 169068594 /nfs/dbraw/zinc/06/85/94/169068594.db2.gz KWOMBEZUYJKPHE-UHFFFAOYSA-N 0 0 192.178 0.288 50 10 ACCARN NC(=O)/C=C/c1ccc(O)c(O)c1 26283652 169146199 /nfs/dbraw/zinc/14/61/99/169146199.db2.gz ZINBYEVHNDIYBV-DUXPYHPUSA-N 0 0 179.175 0.596 50 10 biogenic ACCARN NC(=O)/C=C\c1ccc(O)c(O)c1 38865508 169146699 /nfs/dbraw/zinc/14/66/99/169146699.db2.gz ZINBYEVHNDIYBV-RQOWECAXSA-N 0 0 179.175 0.596 50 10 biogenic ACCARN NC(=O)CCOc1ccc(N)cc1 32627934 169148996 /nfs/dbraw/zinc/14/89/96/169148996.db2.gz CYFJIKZBCBBFIS-UHFFFAOYSA-N 0 0 180.207 0.523 50 10 in-vitro ACCARN NC(=O)CCc1ccc(N)cc1 27617505 169149098 /nfs/dbraw/zinc/14/90/98/169149098.db2.gz WICPORLNXBPBPR-UHFFFAOYSA-N 0 0 164.208 0.687 50 10 in-vitro ACCARN NC(=O)CCNc1ccc(N)cc1 36747121 169149594 /nfs/dbraw/zinc/14/95/94/169149594.db2.gz LUAFQKXRHWACEG-UHFFFAOYSA-N 0 0 179.223 0.556 50 10 in-vitro ACCARN NC(=O)COc1ccc(N)cc1 5589134 169153096 /nfs/dbraw/zinc/15/30/96/169153096.db2.gz COKCPIVADVZEGT-UHFFFAOYSA-N 0 0 166.180 0.133 50 10 in-vitro ACCARN NC(=O)Cc1ccc(N)cc1 1675015 169154603 /nfs/dbraw/zinc/15/46/03/169154603.db2.gz PBFBGLBYZHLKHL-UHFFFAOYSA-N 0 0 150.181 0.297 50 10 in-vitro ACCARN NC(=O)NC(=O)c1ccsc1N 6537104 169157725 /nfs/dbraw/zinc/15/77/25/169157725.db2.gz OAWUKGOACZAMCO-UHFFFAOYSA-N 0 0 185.208 0.139 50 10 in-vitro ACCARN NC(=O)NCc1ccc(N)cc1 2512909 169158177 /nfs/dbraw/zinc/15/81/77/169158177.db2.gz RGYZJIDZPOLIHW-UHFFFAOYSA-N 0 0 165.196 0.437 50 10 in-vitro ACCARN NC(=O)Nc1ccc(N)cc1 1683199 169159079 /nfs/dbraw/zinc/15/90/79/169159079.db2.gz XVCKCCODMHCXJD-UHFFFAOYSA-N 0 0 151.169 0.759 50 10 in-vitro ACCARN NC(=S)Nc1ccc(N)cc1 569446 169166363 /nfs/dbraw/zinc/16/63/63/169166363.db2.gz ZJLRWLYVCHKHMM-UHFFFAOYSA-N 0 0 167.237 0.924 50 10 ACCARN [NH3+]Cc1cc(C(=O)[O-])ccc1O 4602450 169218278 /nfs/dbraw/zinc/21/82/78/169218278.db2.gz URPIPCOBYJOTAX-UHFFFAOYSA-N 0 0 167.164 0.549 50 10 ACCARN [NH3+]Cc1c([O-])cccc1F 44250300 169218979 /nfs/dbraw/zinc/21/89/79/169218979.db2.gz CLICUVYVKPHOAC-UHFFFAOYSA-N 0 0 141.145 0.990 50 10 in-vitro ACCARN [NH3+]Cc1cc([N+](=O)[O-])ccc1[O-] 12504704 169221006 /nfs/dbraw/zinc/22/10/06/169221006.db2.gz DAJRJDKWBYJJTB-UHFFFAOYSA-N 0 0 168.152 0.759 50 10 in-vitro ACCARN [NH3+]Cc1ccc(C(=O)[O-])cc1O 95712739 169222730 /nfs/dbraw/zinc/22/27/30/169222730.db2.gz PULJAVKYVDOTDQ-UHFFFAOYSA-N 0 0 167.164 0.549 50 10 ACCARN [NH3+]Cc1ccc([N+](=O)[O-])cc1[O-] 82633167 169223166 /nfs/dbraw/zinc/22/31/66/169223166.db2.gz PAFDSHIQFYZQSM-UHFFFAOYSA-N 0 0 168.152 0.759 50 10 ACCARN [NH3+]Cc1ccc(F)cc1[O-] 82848500 169223323 /nfs/dbraw/zinc/22/33/23/169223323.db2.gz UEMVCBICOZOEQT-UHFFFAOYSA-N 0 0 141.145 0.990 50 10 in-vitro ACCARN [NH3+]Cc1cccc(F)c1[O-] 82631567 169223993 /nfs/dbraw/zinc/22/39/93/169223993.db2.gz QLUZJQBGKQZJEA-UHFFFAOYSA-N 0 0 141.145 0.990 50 10 ACCARN [NH3+][C@@H](C(=O)[O-])c1cc(O)ccc1O 35564980 169241536 /nfs/dbraw/zinc/24/15/36/169241536.db2.gz YJVLTUAAYZRZML-SSDOTTSWSA-N 0 0 183.163 0.182 50 10 ACCARN [NH3+][C@@H](C(=O)[O-])c1cc(F)ccc1O 82877675 169241633 /nfs/dbraw/zinc/24/16/33/169241633.db2.gz FAESPUPJJGMLKW-SSDOTTSWSA-N 0 0 185.154 0.616 50 10 ACCARN [NH3+][C@@H](C(=O)[O-])c1ccccc1O 13910301 169242367 /nfs/dbraw/zinc/24/23/67/169242367.db2.gz LIDYFNYBHXPTJG-SSDOTTSWSA-N 0 0 167.164 0.477 50 10 in-vitro ACCARN [NH3+][C@@H](CC(=O)[O-])c1ccc(O)c(O)c1 4092810 169243034 /nfs/dbraw/zinc/24/30/34/169243034.db2.gz GXKOWQKLXRMVLF-LURJTMIESA-N 0 0 197.190 0.572 50 10 ACCARN [NH3+][C@@H](CC(=O)[O-])c1ccc(O)cc1O 8022338 169243313 /nfs/dbraw/zinc/24/33/13/169243313.db2.gz SLASMFLPYYVGRW-ZETCQYMHSA-N 0 0 197.190 0.572 50 10 in-vitro ACCARN [NH3+][C@@H](CC(=O)[O-])c1ccccc1O 4240767 169243575 /nfs/dbraw/zinc/24/35/75/169243575.db2.gz BMUFWTKVAWBABX-ZETCQYMHSA-N 0 0 181.191 0.867 50 10 ACCARN [NH3+][C@@H](Cc1ccc(O)c(O)c1)C(=O)[O-] 895199 169248086 /nfs/dbraw/zinc/24/80/86/169248086.db2.gz WTDRDQBEARUVNC-LURJTMIESA-N 0 0 197.190 0.052 50 10 endogenous,fda ACCARN [NH3+][C@H](C(=O)[O-])c1cc(F)ccc1O 72191068 169262569 /nfs/dbraw/zinc/26/25/69/169262569.db2.gz FAESPUPJJGMLKW-ZETCQYMHSA-N 0 0 185.154 0.616 50 10 ACCARN [NH3+][C@H](CC(=O)[O-])c1ccc(O)cc1O 2586179 169263134 /nfs/dbraw/zinc/26/31/34/169263134.db2.gz SLASMFLPYYVGRW-SSDOTTSWSA-N 0 0 197.190 0.572 50 10 in-vitro ACCARN [NH3+][C@H](CC(=O)[O-])c1ccc(O)c(O)c1 4092808 169263356 /nfs/dbraw/zinc/26/33/56/169263356.db2.gz GXKOWQKLXRMVLF-ZCFIWIBFSA-N 0 0 197.190 0.572 50 10 ACCARN [NH3+][C@H](C(=O)[O-])c1ccccc1O 6795 169263445 /nfs/dbraw/zinc/26/34/45/169263445.db2.gz LIDYFNYBHXPTJG-ZETCQYMHSA-N 0 0 167.164 0.477 50 10 in-vitro ACCARN [NH3+][C@H](CC(=O)[O-])c1ccccc1O 21865 169264292 /nfs/dbraw/zinc/26/42/92/169264292.db2.gz BMUFWTKVAWBABX-SSDOTTSWSA-N 0 0 181.191 0.867 50 10 in-vitro ACCARN [NH3+][C@H](Cc1ccc(O)c(O)c1)C(=O)[O-] 1506908 169267474 /nfs/dbraw/zinc/26/74/74/169267474.db2.gz WTDRDQBEARUVNC-ZCFIWIBFSA-N 0 0 197.190 0.052 50 10 endogenous,in-man ACCARN Nc1ccc(-n2cnnc2)cc1 4935512 169289618 /nfs/dbraw/zinc/28/96/18/169289618.db2.gz IIPIRJPTGGFWIE-UHFFFAOYSA-N 0 0 160.180 0.850 50 10 in-vitro ACCARN Nc1ccc(-n2cc(CO)nn2)cc1 62430682 169289640 /nfs/dbraw/zinc/28/96/40/169289640.db2.gz XZKSEAXZAGUKNI-UHFFFAOYSA-N 0 0 190.206 0.342 50 10 in-vitro ACCARN Nc1ccc(-n2cncn2)cc1 153516 169290310 /nfs/dbraw/zinc/29/03/10/169290310.db2.gz BLNPEJXSNSBBNM-UHFFFAOYSA-N 0 0 160.180 0.850 50 10 in-vitro ACCARN Nc1ccc(-n2nccn2)cc1 32627779 169290351 /nfs/dbraw/zinc/29/03/51/169290351.db2.gz PQLNCYKUQDUNHI-UHFFFAOYSA-N 0 0 160.180 0.850 50 10 in-vitro ACCARN Nc1ccc(-n2ccnn2)cc1 34575061 169290385 /nfs/dbraw/zinc/29/03/85/169290385.db2.gz VBRMIWOLUCKNTN-UHFFFAOYSA-N 0 0 160.180 0.850 50 10 in-vitro ACCARN Nc1ccc(-n2cnnn2)cc1 419319 169290400 /nfs/dbraw/zinc/29/04/00/169290400.db2.gz JRRAUWWVBVECPY-UHFFFAOYSA-N 0 0 161.168 0.245 50 10 in-vitro ACCARN Nc1ccc(-n2ncnn2)cc1 32132696 169290534 /nfs/dbraw/zinc/29/05/34/169290534.db2.gz HELCKJWIYMGRIB-UHFFFAOYSA-N 0 0 161.168 0.245 50 10 ACCARN Nc1ccc(-n2cc[nH]c2=O)cc1 19413993 169290642 /nfs/dbraw/zinc/29/06/42/169290642.db2.gz RSEWVQNJUOBNBJ-UHFFFAOYSA-N 0 0 175.191 0.748 50 10 in-vitro ACCARN Nc1ccc(CNc2nc[nH]n2)cc1 13555760 169290834 /nfs/dbraw/zinc/29/08/34/169290834.db2.gz HNOASONLPZZNMQ-UHFFFAOYSA-N 0 0 189.222 0.999 50 10 ACCARN Nc1ccc(CCO)cc1 4013051 169290844 /nfs/dbraw/zinc/29/08/44/169290844.db2.gz QXHDYMUPPXAMPQ-UHFFFAOYSA-N 0 0 137.182 0.804 50 10 in-vitro ACCARN Nc1ccc(COCCO)cc1 19870607 169290918 /nfs/dbraw/zinc/29/09/18/169290918.db2.gz KCEUZSSHEIYWEN-UHFFFAOYSA-N 0 0 167.208 0.778 50 10 ACCARN Nc1ccc(CS(N)(=O)=O)cc1 12505466 169291215 /nfs/dbraw/zinc/29/12/15/169291215.db2.gz NTYOKQYEVIDMCY-UHFFFAOYSA-N 0 0 186.236 0.057 50 10 in-vitro ACCARN Nc1ccc(CN2CC(O)C2)cc1 86003134 169291237 /nfs/dbraw/zinc/29/12/37/169291237.db2.gz IODMYJCLGLMULR-UHFFFAOYSA-N 0 0 178.235 0.445 50 10 ACCARN Nc1ccc(CO)cc1 4271989 169291251 /nfs/dbraw/zinc/29/12/51/169291251.db2.gz AXKGIPZJYUNAIW-UHFFFAOYSA-N 0 0 123.155 0.761 50 10 in-vitro ACCARN Nc1ccc(-c2cc(=O)[nH][nH]2)cc1 100113520 169291264 /nfs/dbraw/zinc/29/12/64/169291264.db2.gz GTLROTJOCPBZQQ-UHFFFAOYSA-N 0 0 175.191 0.493 50 10 in-vitro ACCARN Nc1ccc(C[C@@H]2CNC(=O)O2)cc1 60138022 169291325 /nfs/dbraw/zinc/29/13/25/169291325.db2.gz UOCDQZAYBFJKQS-SECBINFHSA-N 0 0 192.218 0.920 50 10 ACCARN Nc1ccc(C2=NNC(=O)CC2)cc1 40094 169291422 /nfs/dbraw/zinc/29/14/22/169291422.db2.gz XMTUHSIIBGFSTQ-UHFFFAOYSA-N 0 0 189.218 0.883 50 10 in-vitro ACCARN Nc1ccc(C[C@@H]([NH3+])C(=O)[O-])cc1 4222913 169291699 /nfs/dbraw/zinc/29/16/99/169291699.db2.gz CMUHFUGDYMFHEI-MRVPVSSYSA-N 0 0 180.207 0.223 50 10 endogenous,in-man ACCARN Nc1ccc(C[C@H]([NH3+])C(=O)[O-])cc1 968044 169291725 /nfs/dbraw/zinc/29/17/25/169291725.db2.gz CMUHFUGDYMFHEI-QMMMGPOBSA-N 0 0 180.207 0.223 50 10 endogenous,in-man ACCARN Nc1ccc(N2CC[C@@H](O)C2)cc1 42783224 169292302 /nfs/dbraw/zinc/29/23/02/169292302.db2.gz QSXNLJITQBHSMT-SNVBAGLBSA-N 0 0 178.235 0.840 50 10 ACCARN Nc1ccc(OCc2nc[nH]n2)cc1 82530336 169292450 /nfs/dbraw/zinc/29/24/50/169292450.db2.gz MVMFMIFUHZOUJY-UHFFFAOYSA-N 0 0 190.206 0.966 50 10 ACCARN Nc1ccc(NC=O)cc1 34291127 169292559 /nfs/dbraw/zinc/29/25/59/169292559.db2.gz MUQQKIMNQFFGRV-UHFFFAOYSA-N 0 0 136.154 0.837 50 10 ACCARN Nc1ccc(NCCO)cc1 8306618 169292587 /nfs/dbraw/zinc/29/25/87/169292587.db2.gz RBUQOUQQUQCSAU-UHFFFAOYSA-N 0 0 152.197 0.673 50 10 in-vitro ACCARN Nc1ccc(OCCO)cc1 2030291 169292631 /nfs/dbraw/zinc/29/26/31/169292631.db2.gz SRCAKTIYISIAIT-UHFFFAOYSA-N 0 0 153.181 0.640 50 10 in-vitro ACCARN Nc1ccc(N2CC[C@H](O)C2)cc1 42783223 169292675 /nfs/dbraw/zinc/29/26/75/169292675.db2.gz QSXNLJITQBHSMT-JTQLQIEISA-N 0 0 178.235 0.840 50 10 ACCARN Nc1ccc(O[C@@H]2CC(=O)N2)cc1 242347010 169292928 /nfs/dbraw/zinc/29/29/28/169292928.db2.gz ZKZVRHVCOSTRLM-SECBINFHSA-N 0 0 178.191 0.494 50 10 ACCARN Nc1ccc(O)cc1 4623758 169292942 /nfs/dbraw/zinc/29/29/42/169292942.db2.gz PLIKAWJENQZMHA-UHFFFAOYSA-N 0 0 109.128 0.974 50 10 aggregator,endogenous,in-man ACCARN Nc1ccc(N2CCNC2=O)cc1 19413987 169292944 /nfs/dbraw/zinc/29/29/44/169292944.db2.gz SLJMZNOYNSCQNU-UHFFFAOYSA-N 0 0 177.207 0.798 50 10 in-vitro ACCARN Nc1ccc(O[C@H]2CC(=O)N2)cc1 253432432 169293067 /nfs/dbraw/zinc/29/30/67/169293067.db2.gz ZKZVRHVCOSTRLM-VIFPVBQESA-N 0 0 178.191 0.494 50 10 ACCARN Nc1ccc(O)c(O)c1 6364 169293137 /nfs/dbraw/zinc/29/31/37/169293137.db2.gz KDHUXRBROABJBC-UHFFFAOYSA-N 0 0 125.127 0.680 50 10 in-vitro ACCARN Nc1ccc2nonc2c1N 160421 169295719 /nfs/dbraw/zinc/29/57/19/169295719.db2.gz SHWDQDBUVFATHY-UHFFFAOYSA-N 0 0 150.141 0.387 50 10 ACCARN Nc1cccc(O)c1O 5161670 169297154 /nfs/dbraw/zinc/29/71/54/169297154.db2.gz MGBKJKDRMRAZKC-UHFFFAOYSA-N 0 0 125.127 0.680 50 10 in-vitro ACCARN Nc1nonc1/N=N\c1nonc1N 15636578 169311678 /nfs/dbraw/zinc/31/16/78/169311678.db2.gz YBRXRTHOHUWQLL-FPLPWBNLSA-N 0 0 196.130 0.032 50 10 ACCARN Nc1nonc1/N=N/c1nonc1N 100426538 169311970 /nfs/dbraw/zinc/31/19/70/169311970.db2.gz YBRXRTHOHUWQLL-BQYQJAHWSA-N 0 0 196.130 0.032 50 10 ACCARN Nc1sccc1C(=O)NCCO 6537107 169312591 /nfs/dbraw/zinc/31/25/91/169312591.db2.gz QURGKGGMCSKZIT-UHFFFAOYSA-N 0 0 186.236 0.052 50 10 ACCARN O=c1cc(-c2ccccc2O)[nH][nH]1 100836981 169368488 /nfs/dbraw/zinc/36/84/88/169368488.db2.gz PKRMXFQTESAARM-UHFFFAOYSA-N 0 0 176.175 0.616 50 10 ACCARN O=C1CCCC1=O 100626281 169370724 /nfs/dbraw/zinc/37/07/24/169370724.db2.gz CIISBNCSMVCNIP-UHFFFAOYSA-N 0 0 98.101 0.309 50 10 in-vitro ACCARN O=C1CCCCC1=O 100003928 169370728 /nfs/dbraw/zinc/37/07/28/169370728.db2.gz OILAIQUEIWYQPH-UHFFFAOYSA-N 0 0 112.128 0.699 50 10 endogenous,in-man ACCARN O=C1CSC(=S)N1 3875936 169379986 /nfs/dbraw/zinc/37/99/86/169379986.db2.gz KIWUVOGUEXMXSV-UHFFFAOYSA-N 0 0 133.197 0.134 50 10 in-vitro ACCARN O=C1Cc2ccccc2C1=O 1691218 169384146 /nfs/dbraw/zinc/38/41/46/169384146.db2.gz WFFZGYRTVIPBFN-UHFFFAOYSA-N 0 0 146.145 0.995 50 10 in-vivo ACCARN O=C1NCc2c(O)cccc2O1 95933500 169387591 /nfs/dbraw/zinc/38/75/91/169387591.db2.gz VMNLWJIQVGZSBJ-UHFFFAOYSA-N 0 0 165.148 0.994 50 10 ACCARN O=C1NCc2c(O)cccc21 39059137 169387773 /nfs/dbraw/zinc/38/77/73/169387773.db2.gz TUPNRRNEGMKIAF-UHFFFAOYSA-N 0 0 149.149 0.636 50 10 in-vitro ACCARN O=CC1C(=O)O[C@H]2CC=C[C@H]12 102319829 169392459 /nfs/dbraw/zinc/39/24/59/169392459.db2.gz IFWDODLFYRKCQR-PILOXKEJSA-N 0 0 152.149 0.930 50 10 ACCARN O=CC1C(=O)O[C@H]2CC=C[C@@H]12 102319826 169392812 /nfs/dbraw/zinc/39/28/12/169392812.db2.gz IFWDODLFYRKCQR-MBZKLQCLSA-N 0 0 152.149 0.930 50 10 ACCARN O=C1c2ccccc2C(=O)[C@@H]2O[C@H]12 17723737 169393778 /nfs/dbraw/zinc/39/37/78/169393778.db2.gz TVVRFUOKLKGUKT-AOOOYVTPSA-N 0 0 174.155 0.833 50 10 ACCARN OCc1ccc(O)c(O)c1 1582891 169438495 /nfs/dbraw/zinc/43/84/95/169438495.db2.gz PCYGLFXKCBFGPC-UHFFFAOYSA-N 0 0 140.138 0.590 50 10 biogenic,in-vitro ACCARN Nc1ccc(Cn2ccnn2)cc1 1611195 170998619 /nfs/dbraw/zinc/99/86/19/170998619.db2.gz CUSKJWJUMHRIHA-UHFFFAOYSA-N 0 0 174.207 0.909 50 10 ACCARN Nc1ccc(N2C(=O)C=CC2=O)cc1 2169111 171004894 /nfs/dbraw/zinc/00/48/94/171004894.db2.gz XOPCHXSYQHXLHJ-UHFFFAOYSA-N 0 0 188.186 0.698 50 10 in-vitro ACCARN Nc1ccc(C[C@H]2COC(=O)N2)cc1 4101055 171011317 /nfs/dbraw/zinc/01/13/17/171011317.db2.gz WNAVSKJKDPLWBD-VIFPVBQESA-N 0 0 192.218 0.920 50 10 in-vitro ACCARN Nc1ccc(N2C(=O)CCC2=O)cc1 4240535 171011646 /nfs/dbraw/zinc/01/16/46/171011646.db2.gz ZEPJTGNICKTBTQ-UHFFFAOYSA-N 0 0 190.202 0.922 50 10 in-vitro ACCARN Nc1ccc(N(CCO)CCO)cc1 5117196 171015437 /nfs/dbraw/zinc/01/54/37/171015437.db2.gz ISCYHXYLVTWDJT-UHFFFAOYSA-N 0 0 196.250 0.060 50 10 biogenic,in-vitro ACCARN Nc1ccc(N)cc1 8294962 171021211 /nfs/dbraw/zinc/02/12/11/171021211.db2.gz CBCKQZAAMUWICA-UHFFFAOYSA-N 0 0 108.144 0.851 50 10 biogenic,in-vivo ACCARN CN(C)C(=O)/N=N/C(=O)N(C)C 13552228 171028154 /nfs/dbraw/zinc/02/81/54/171028154.db2.gz VLSDXINSOMDCBK-BQYQJAHWSA-N 0 0 172.188 0.802 50 10 in-vivo ACCARN Nc1ccc(N2C(=O)CNC2=O)cc1 19413989 171034382 /nfs/dbraw/zinc/03/43/82/171034382.db2.gz XIWBHPJKSGGQQJ-UHFFFAOYSA-N 0 0 191.190 0.325 50 10 in-vitro ACCARN COc1ccccc1NC[C@H](O)CO 37874524 171040633 /nfs/dbraw/zinc/04/06/33/171040633.db2.gz CYZWWNDOIPZOOI-QMMMGPOBSA-N 0 0 197.234 0.460 50 10 ACCARN O=Cc1ccc(C=O)c(O)c1O 34578645 171056441 /nfs/dbraw/zinc/05/64/41/171056441.db2.gz RDXRJTTYBZXJNE-UHFFFAOYSA-N 0 0 166.132 0.723 50 10 ACCARN Nc1ccc(C[C@H]2CNC(=O)O2)cc1 60138025 171102276 /nfs/dbraw/zinc/10/22/76/171102276.db2.gz UOCDQZAYBFJKQS-VIFPVBQESA-N 0 0 192.218 0.920 50 10 ACCARN O=CC1C(=O)O[C@@H]2CC=C[C@H]12 102319832 171146425 /nfs/dbraw/zinc/14/64/25/171146425.db2.gz IFWDODLFYRKCQR-NRMOTYEGSA-N 0 0 152.149 0.930 50 10 ACCARN COc1ccccc1NC[C@@H](O)CO 49811726 171155108 /nfs/dbraw/zinc/15/51/08/171155108.db2.gz CYZWWNDOIPZOOI-MRVPVSSYSA-N 0 0 197.234 0.460 50 10 ACCARN O=CC1C(=O)O[C@@H]2CC=C[C@@H]12 102319830 171163193 /nfs/dbraw/zinc/16/31/93/171163193.db2.gz IFWDODLFYRKCQR-ZKLKHFGNSA-N 0 0 152.149 0.930 50 10 ACCARN O=Cc1cccc(O)c1O 332561 171214806 /nfs/dbraw/zinc/21/48/06/171214806.db2.gz IXWOUPGDGMCKGT-UHFFFAOYSA-N 0 0 138.122 0.910 50 10 in-vitro ACCARN NC(=O)c1ccc(O)c(O)c1 2561367 171215023 /nfs/dbraw/zinc/21/50/23/171215023.db2.gz GNWREYFHYLIYJE-UHFFFAOYSA-N 0 0 153.137 0.197 50 10 in-vitro ACCARN Oc1ccc(O)c(O)c1 388437 171215281 /nfs/dbraw/zinc/21/52/81/171215281.db2.gz GGNQRNBDZQJCCN-UHFFFAOYSA-N 0 0 126.111 0.803 50 10 in-vitro ACCARN CCC(=O)C1=C(O)C(=O)CCC1 228378198 344561817 /nfs/dbraw/zinc/56/18/17/344561817.db2.gz GUMVLAYLXDJGPX-LURJTMIESA-N 0 0 168.192 0.904 50 10 ACCARN COC(=O)C(C=O)C(OC)OC 113933935 325621073 /nfs/dbraw/zinc/62/10/73/325621073.db2.gz HXJYQEAKVUQQLM-PLNGDYQASA-N 0 0 176.168 0.220 50 10 ACCARN Cc1ccc(C(=O)C(=O)CO)cc1 498045775 325643510 /nfs/dbraw/zinc/64/35/10/325643510.db2.gz HUXIFVCOAOROFW-UHFFFAOYSA-N 0 0 178.187 0.739 50 10 ACCARN Oc1cccc(O)c1O 330141 342933338 /nfs/dbraw/zinc/93/33/38/342933338.db2.gz WQGWDDDVZFFDIG-UHFFFAOYSA-N 0 0 126.111 0.803 50 10 endogenous,in-man ACCARN O=S1(=O)Nc2ccccc2N1 9186 342924086 /nfs/dbraw/zinc/92/40/86/342924086.db2.gz AUAGRMVWKUSEBX-UHFFFAOYSA-N 0 0 170.193 0.769 50 10 ACCARN NC(=O)c1ccsc1N 78193 342926000 /nfs/dbraw/zinc/92/60/00/342926000.db2.gz WHZIZZOTISTHCT-UHFFFAOYSA-N 0 0 142.183 0.429 50 10 in-vitro ACCARN Nc1ccc(Cn2cncn2)cc1 337935 342934304 /nfs/dbraw/zinc/93/43/04/342934304.db2.gz ZGLQVRIVLWGDNA-UHFFFAOYSA-N 0 0 174.207 0.909 50 10 in-vitro ACCARN C[C@H]1CCC(=O)C1=O 394532 342937024 /nfs/dbraw/zinc/93/70/24/342937024.db2.gz OACYKCIZDVVNJL-BYPYZUCNSA-N 0 0 112.128 0.555 50 10 endogenous,in-man ACCARN CN1C(=O)CSC1=S 1235917 342943730 /nfs/dbraw/zinc/94/37/30/342943730.db2.gz JKLZCQWVERBDEZ-UHFFFAOYSA-N 0 0 147.224 0.477 50 10 ACCARN CCN1C(=O)CSC1=S 1318784 342944630 /nfs/dbraw/zinc/94/46/30/342944630.db2.gz UPCYEFFISUGBRW-UHFFFAOYSA-N 0 0 161.251 0.867 50 10 in-vitro ACCARN CN(C)N1C(=O)CSC1=S 1319368 342944686 /nfs/dbraw/zinc/94/46/86/342944686.db2.gz QKYRYMYVJBFZGG-UHFFFAOYSA-N 0 0 176.266 0.323 50 10 ACCARN CN(C)c1ccc([C@@H]([NH3+])C(=O)[O-])cc1 1656227 342954823 /nfs/dbraw/zinc/95/48/23/342954823.db2.gz ZFEBPWVKGQEONY-SECBINFHSA-N 0 0 194.234 0.837 50 10 in-vitro ACCARN C[C@H]1C[C@H](C)C(=O)C1=O 1850686 342965167 /nfs/dbraw/zinc/96/51/67/342965167.db2.gz MIDXCONKKJTLDX-WHFBIAKZSA-N 0 0 126.155 0.801 50 10 endogenous,in-man ACCARN CN(C)C=C1C(=O)OC(C)(C)OC1=O 2149551 342970004 /nfs/dbraw/zinc/97/00/04/342970004.db2.gz YKMXFLMJEHHKMU-UHFFFAOYSA-N 0 0 199.206 0.268 50 10 in-vitro ACCARN Cc1ccc(O)c([C@](C)([NH3+])C(=O)[O-])c1 2533951 342975195 /nfs/dbraw/zinc/97/51/95/342975195.db2.gz VWFLEXUNTGIBFT-JTQLQIEISA-N 0 0 195.218 0.959 50 10 in-vitro ACCARN Cc1ccc(O)c([C@@](C)([NH3+])C(=O)[O-])c1 4234477 342989341 /nfs/dbraw/zinc/98/93/41/342989341.db2.gz VWFLEXUNTGIBFT-SNVBAGLBSA-N 0 0 195.218 0.959 50 10 in-vitro ACCARN CC1(C)CC(=O)C([N+]#N)=C([O-])C1 4837003 342996615 /nfs/dbraw/zinc/99/66/15/342996615.db2.gz DMOYBIUAWCVPLF-UHFFFAOYSA-N 0 0 166.180 0.615 50 10 ACCARN CNC(=O)c1cccc(O)c1O 5996204 343010787 /nfs/dbraw/zinc/01/07/87/343010787.db2.gz SFEXCINGPWYZRG-UHFFFAOYSA-N 0 0 167.164 0.457 50 10 ACCARN CC1=NN(c2ccccc2)C(=O)C1=O 6665893 343015847 /nfs/dbraw/zinc/01/58/47/343015847.db2.gz WZHUUJNRNMODNQ-UHFFFAOYSA-N 0 0 188.186 0.978 50 10 ACCARN CN(C)CC(=O)Nc1ccc(N)cc1 8703587 343020182 /nfs/dbraw/zinc/02/01/82/343020182.db2.gz QACLSTIJJPYRJI-UHFFFAOYSA-N 0 0 193.250 0.769 50 10 in-vitro ACCARN Cc1cc(O)[nH]c(=O)c1 12359504 343029094 /nfs/dbraw/zinc/02/90/94/343029094.db2.gz JJHVYGVVMBYCMQ-UHFFFAOYSA-N 0 0 125.127 0.801 50 10 in-vitro ACCARN C[C@H]1C[C@@H](C)C(=O)C1=O 15119659 343041312 /nfs/dbraw/zinc/04/13/12/343041312.db2.gz MIDXCONKKJTLDX-SYDPRGILSA-N 0 0 126.155 0.801 50 10 endogenous,in-man ACCARN CN(C)c1ccc(CNN)cc1 19398189 343054029 /nfs/dbraw/zinc/05/40/29/343054029.db2.gz AURBWYWWBBUBRC-UHFFFAOYSA-N 0 0 165.240 0.716 50 10 ACCARN CNC(=O)COc1ccc(N)cc1 19405992 343054629 /nfs/dbraw/zinc/05/46/29/343054629.db2.gz JMFKWLQIGHTQHC-UHFFFAOYSA-N 0 0 180.207 0.394 50 10 in-vitro ACCARN CNC(=O)Cc1ccc(N)cc1 20154915 343068032 /nfs/dbraw/zinc/06/80/32/343068032.db2.gz LDGLZUCCUIXNGP-UHFFFAOYSA-N 0 0 164.208 0.557 50 10 in-vitro ACCARN CC1=C/C(=C/N(C)C)C(=O)O1 29763723 343093102 /nfs/dbraw/zinc/09/31/02/343093102.db2.gz XLSZOIGPOCECOQ-ALCCZGGFSA-N 0 0 153.181 0.893 50 10 ACCARN CN(C=O)c1ccc(N)cc1 36928243 343154715 /nfs/dbraw/zinc/15/47/15/343154715.db2.gz USTMJTINOLXGCI-UHFFFAOYSA-N 0 0 150.181 0.861 50 10 ACCARN CN(CCC(N)=O)c1ccc(N)cc1 36925763 343154809 /nfs/dbraw/zinc/15/48/09/343154809.db2.gz YNJZYYWYACVMGM-UHFFFAOYSA-N 0 0 193.250 0.580 50 10 ACCARN CNC(=O)CCOc1ccc(N)cc1 40292336 343216645 /nfs/dbraw/zinc/21/66/45/343216645.db2.gz OAUNFRKOPGZOQR-UHFFFAOYSA-N 0 0 194.234 0.784 50 10 in-vitro ACCARN Cc1nnn(-c2ccc(N)cc2)n1 72209412 343563031 /nfs/dbraw/zinc/56/30/31/343563031.db2.gz ADRHVEKADLWUGK-UHFFFAOYSA-N 0 0 175.195 0.553 50 10 ACCARN CN(C)N=Nc1nc[nH]c1C(N)=O 100019007 343708958 /nfs/dbraw/zinc/70/89/58/343708958.db2.gz FDKXTQMXEQVLRF-ZHACJKMWSA-N 0 0 182.187 0.069 50 10 fda ACCARN CN(C)c1ccc2c(c1)NC(=O)[C@H]2[NH3+] 100551000 343718950 /nfs/dbraw/zinc/71/89/50/343718950.db2.gz DGFGYRXCDBUGNQ-VIFPVBQESA-N 0 0 191.234 0.705 50 10 ACCARN CCCC[C@@H]1C(=O)C=C(O)C1=O 100809045 343720541 /nfs/dbraw/zinc/72/05/41/343720541.db2.gz HMFXLRRRGHKBCH-ZCFIWIBFSA-N 0 0 168.192 0.904 50 10 ACCARN CCCC[C@H]1C(=O)C=C(O)C1=O 100809050 343720550 /nfs/dbraw/zinc/72/05/50/343720550.db2.gz HMFXLRRRGHKBCH-LURJTMIESA-N 0 0 168.192 0.904 50 10 ACCARN CC1=NNC(=O)C1=C1CCCN1 102583266 343726158 /nfs/dbraw/zinc/72/61/58/343726158.db2.gz ZKAKKJRZVFQYMR-SREVYHEPSA-N 0 0 165.196 0.130 50 10 ACCARN CC1=NNC(=O)/C1=C1/CCCCCN1 103861778 343728042 /nfs/dbraw/zinc/72/80/42/343728042.db2.gz OYVZOVDQQXKPSQ-HJWRWDBZSA-N 0 0 193.250 0.910 50 10 ACCARN COC(=O)[n+]1nn([O-])c2ccccc21 148269124 344051960 /nfs/dbraw/zinc/05/19/60/344051960.db2.gz HTVIOOLUHYRQMK-UHFFFAOYSA-N 0 0 194.170 0.176 50 10 ACCARN CCC(=O)C1=C(O)C(=O)CCC1 228378202 344561974 /nfs/dbraw/zinc/56/19/74/344561974.db2.gz GUMVLAYLXDJGPX-ZCFIWIBFSA-N 0 0 168.192 0.904 50 10 ACCARN O=C1COC(c2ccccc2O)=NN1 232628930 344686332 /nfs/dbraw/zinc/68/63/32/344686332.db2.gz LRVZQZDBOKWVLU-UHFFFAOYSA-N 0 0 192.174 0.200 50 10 ACCARN O=Cc1ccc(O)c(O)c1 13245 351267828 /nfs/dbraw/zinc/26/78/28/351267828.db2.gz IBGBGRVKPALMCQ-UHFFFAOYSA-N 0 0 138.122 0.910 50 10 biogenic,world ACCARN OC[C@H](O)c1ccc(O)c(O)c1 402871 351279245 /nfs/dbraw/zinc/27/92/45/351279245.db2.gz MTVWFVDWRVYDOR-QMMMGPOBSA-N 0 0 170.164 0.124 50 10 endogenous,in-man ACCARN Oc1ccccc1CNn1cnnc1 553531 351282543 /nfs/dbraw/zinc/28/25/43/351282543.db2.gz JHBFAVGNMSUMOQ-UHFFFAOYSA-N 0 0 190.206 0.727 50 10 ACCARN O=Cc1ccc(O)c(O)c1O 1595754 351288944 /nfs/dbraw/zinc/28/89/44/351288944.db2.gz CRPNQSVBEWWHIJ-UHFFFAOYSA-N 0 0 154.121 0.616 50 10 biogenic,in-vitro ACCARN Oc1cc(O)c(O)cc1O 1727808 351297712 /nfs/dbraw/zinc/29/77/12/351297712.db2.gz UYQMSQMCIYSXOW-UHFFFAOYSA-N 0 0 142.110 0.509 50 10 in-vitro ACCARN C[C@@H]1C[C@@H](C)C(=O)C1=O 1850685 351300085 /nfs/dbraw/zinc/30/00/85/351300085.db2.gz MIDXCONKKJTLDX-RFZPGFLSSA-N 0 0 126.155 0.801 50 10 endogenous,in-man ACCARN OCc1cccc(O)c1O 2043417 351303324 /nfs/dbraw/zinc/30/33/24/351303324.db2.gz UBFALTGHGHULNL-UHFFFAOYSA-N 0 0 140.138 0.590 50 10 ACCARN O=Cc1cc(O)c(O)cc1O 2566020 351312396 /nfs/dbraw/zinc/31/23/96/351312396.db2.gz WNCNWLVQSHZVKV-UHFFFAOYSA-N 0 0 154.121 0.616 50 10 in-vitro ACCARN C[C@@H]1SC(=S)N(N)C1=O 2798507 351315188 /nfs/dbraw/zinc/31/51/88/351315188.db2.gz QUTORNAFWGLBSA-REOHCLBHSA-N 0 0 162.239 0.109 50 10 ACCARN Oc1cc2c(cc1O)OCO2 14628824 351374586 /nfs/dbraw/zinc/37/45/86/351374586.db2.gz RKNJUCIWLBSDLM-UHFFFAOYSA-N 0 0 154.121 0.827 50 10 ACCARN Oc1cc2c(cc1O)OCCO2 14628807 351374852 /nfs/dbraw/zinc/37/48/52/351374852.db2.gz OFJMLLBLUIVEIY-UHFFFAOYSA-N 0 0 168.148 0.869 50 10 in-vitro ACCARN Nc1ccc(Cn2nccn2)cc1 38671624 351483167 /nfs/dbraw/zinc/48/31/67/351483167.db2.gz NJRZJZTXQXDDMV-UHFFFAOYSA-N 0 0 174.207 0.909 50 10 ACCARN O=c1[nH]cnc2cc(O)c(O)cc12 72191279 351614730 /nfs/dbraw/zinc/61/47/30/351614730.db2.gz NDHAHRQOSZIMIN-UHFFFAOYSA-N 0 0 178.147 0.334 50 10 ACCARN O=Cc1cc(O)c([O-])cc1[N+](=O)[O-] 95100161 351668822 /nfs/dbraw/zinc/66/88/22/351668822.db2.gz SDAAKNQPCGUCNH-UHFFFAOYSA-N 0 0 183.119 0.819 50 10 in-vitro ACCARN C[C@@H]1CCCC(=O)C1=O 100023849 351687120 /nfs/dbraw/zinc/68/71/20/351687120.db2.gz JDXJKLGWPNXSHL-RXMQYKEDSA-N 0 0 126.155 0.945 50 10 endogenous,in-man ACCARN c1nc(N=Nc2nc[nH]n2)n[nH]1 101042258 351703629 /nfs/dbraw/zinc/70/36/29/351703629.db2.gz SXJKGEUJDQCWEV-VAWYXSNFSA-N 0 0 164.132 0.338 50 10 ACCARN Nc1ccc(N2CCNCC2=O)cc1 95896278 527491022 /nfs/dbraw/zinc/49/10/22/527491022.db2.gz MULQTIPGVGXHBL-UHFFFAOYSA-N 0 0 191.234 0.205 50 10 in-vitro ACCARN Cn1cc(S(=O)(=O)[N-][N+]#N)cn1 34669638 534973121 /nfs/dbraw/zinc/97/31/21/534973121.db2.gz IXTBTXRAFVECKH-UHFFFAOYSA-N 0 0 187.184 0.419 50 10 in-vitro ACCARN CC(C)(C)OC(=O)C([O-])=C[N+]#N 78972306 537875364 /nfs/dbraw/zinc/87/53/64/537875364.db2.gz YSXHGTQUSBTHDI-UHFFFAOYSA-N 0 0 170.168 0.198 50 10 ACCARN CC(=O)C(O)=CC(=O)C(C)C 96378933 537946115 /nfs/dbraw/zinc/94/61/15/537946115.db2.gz DMDSYVKWIBZBFF-UHFFFAOYSA-N 0 0 156.181 0.760 50 10 ACCARN CS(=O)(=O)[N-][N+]#N 100102760 537947358 /nfs/dbraw/zinc/94/73/58/537947358.db2.gz BHQIGUWUNPQBJY-UHFFFAOYSA-N 0 0 121.121 0.256 50 10 ACCARN CC(=O)C1=C(O)C(=O)CCC1 110288438 537965056 /nfs/dbraw/zinc/96/50/56/537965056.db2.gz ADGTZUDGYNGCHT-LURJTMIESA-N 0 0 154.165 0.514 50 10 ACCARN CC(=O)C1=C(O)C(=O)CCC1 110288441 537965269 /nfs/dbraw/zinc/96/52/69/537965269.db2.gz ADGTZUDGYNGCHT-ZCFIWIBFSA-N 0 0 154.165 0.514 50 10 ACCARN Cn1ccc(/C=C/[N+](=O)[O-])cc1=O 669368977 538442113 /nfs/dbraw/zinc/44/21/13/538442113.db2.gz UHQLCTPBBVCWAX-HWKANZROSA-N 0 0 180.163 0.633 50 10 ACCARN CCC(=O)C=C(O)C(C)=O 228378133 541319829 /nfs/dbraw/zinc/31/98/29/541319829.db2.gz PLNIROICNOROEN-UHFFFAOYSA-N 0 0 142.154 0.514 50 10 ACCARN COC(=O)CC=O 113969528 573042219 /nfs/dbraw/zinc/04/22/19/573042219.db2.gz FVYNPFNRUNVROH-NSCUHMNNSA-N 0 0 102.089 0.231 50 10 ACCARN COC(=O)C1=C(O)C(=O)CCC1 122635848 573773073 /nfs/dbraw/zinc/77/30/73/573773073.db2.gz MDLFOTHGALDARU-YFKPBYRVSA-N 0 0 170.164 0.098 50 10 ACCARN