smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CONC(=O)Cc1ccc(O)c(O)c1 675067855 537776884 /nfs/dbraw/zinc/77/68/84/537776884.db2.gz OHNBQAQNRWASPB-UHFFFAOYSA-N 0 0 197.190 0.318 10 10 ACCERN CNC(=O)Cc1ccc(O)c(O)c1 34475917 537790891 /nfs/dbraw/zinc/79/08/91/537790891.db2.gz DSBPILFVQDCKDB-UHFFFAOYSA-N 0 0 181.191 0.386 10 10 ACCERN CN(C)C(=O)Cc1ccc(O)c(O)c1 78642650 537878646 /nfs/dbraw/zinc/87/86/46/537878646.db2.gz LARXWDGOZVEIJH-UHFFFAOYSA-N 0 0 195.218 0.729 10 10 ACCERN CO[C@H](C)C(=O)C=C(O)C(C)=O 725256856 537921565 /nfs/dbraw/zinc/92/15/65/537921565.db2.gz ALASZFPGYXWASO-ZCFIWIBFSA-N 0 0 172.180 0.139 10 10 ACCERN CO[C@H](C)C(=O)C1=C(O)C(=O)CCC1 725257671 537921768 /nfs/dbraw/zinc/92/17/68/537921768.db2.gz VPUVTRYMDPGDPS-RNFRBKRXSA-N 0 0 198.218 0.529 10 10 ACCERN CO[C@@H](C)C(=O)C1=C(O)C(=O)CCC1 725257665 537922176 /nfs/dbraw/zinc/92/21/76/537922176.db2.gz VPUVTRYMDPGDPS-BQBZGAKWSA-N 0 0 198.218 0.529 10 10 ACCERN CO[C@@H](C)C(=O)C1=C(O)C(=O)CCC1 725257667 537923073 /nfs/dbraw/zinc/92/30/73/537923073.db2.gz VPUVTRYMDPGDPS-NKWVEPMBSA-N 0 0 198.218 0.529 10 10 ACCERN CO[C@@H](C)C(=O)C=C(O)C(C)=O 725256854 537923195 /nfs/dbraw/zinc/92/31/95/537923195.db2.gz ALASZFPGYXWASO-LURJTMIESA-N 0 0 172.180 0.139 10 10 ACCERN CO[C@H](C)C(=O)C1=C(O)C(=O)CCC1 725257672 537923177 /nfs/dbraw/zinc/92/31/77/537923177.db2.gz VPUVTRYMDPGDPS-RQJHMYQMSA-N 0 0 198.218 0.529 10 10 ACCERN CC(=O)C(O)=CC(=O)C1CCC1 725258431 537925246 /nfs/dbraw/zinc/92/52/46/537925246.db2.gz YPLQBBGKRCKURL-UHFFFAOYSA-N 0 0 168.192 0.904 10 10 ACCERN CC(=O)C(O)=CC(=O)c1ncccn1 130056322 537986215 /nfs/dbraw/zinc/98/62/15/537986215.db2.gz MNRLZSZJRYAMCB-UHFFFAOYSA-N 0 0 192.174 0.208 10 10 ACCERN CC(=O)C(O)=CC(=O)C(C)(F)F 300924521 538298069 /nfs/dbraw/zinc/29/80/69/538298069.db2.gz UXDGNZIRNWFVSP-UHFFFAOYSA-N 0 0 178.134 0.759 10 10 ACCERN CC(=O)C(O)=CC(=O)c1cn(C)cn1 232576957 541323804 /nfs/dbraw/zinc/32/38/04/541323804.db2.gz YSFARWBUFAPJNS-UHFFFAOYSA-N 0 0 194.190 0.151 10 10 ACCERN Cc1c(O)c(O)cc(O)c1C=O 14814486 572022315 /nfs/dbraw/zinc/02/23/15/572022315.db2.gz XXHYEUMPNXPMOJ-UHFFFAOYSA-N 0 0 168.148 0.924 10 10 ACCERN COC(=O)c1c(O)cc(O)c(O)c1C 14814512 572022323 /nfs/dbraw/zinc/02/23/23/572022323.db2.gz HWXPCMNUNHGSPT-UHFFFAOYSA-N 0 0 198.174 0.898 10 10 ACCERN OCCCc1ccc(O)c(O)c1O 33861507 572039866 /nfs/dbraw/zinc/03/98/66/572039866.db2.gz QGGCGQIFVIAZRR-UHFFFAOYSA-N 0 0 184.191 0.728 10 10 ACCERN NC(=O)CCc1ccc(O)c(O)c1 34475916 572083468 /nfs/dbraw/zinc/08/34/68/572083468.db2.gz ZADDTMULPKDHLI-UHFFFAOYSA-N 0 0 181.191 0.516 10 10 ACCERN CCNN=Nc1nc[nH]c1C(N)=O 17158904 572101367 /nfs/dbraw/zinc/10/13/67/572101367.db2.gz IZFBCYAIRQMECD-UHFFFAOYSA-N 0 0 182.187 0.117 10 10 ACCERN CNC(=O)CCNc1ccc(N)cc1 44990495 572497264 /nfs/dbraw/zinc/49/72/64/572497264.db2.gz RMCJENNMPMGUKW-UHFFFAOYSA-N 0 0 193.250 0.817 10 10 ACCERN [N-]=[N+]=N[C@H]1C=C[C@@H](N=[N+]=[N-])[C@@H](O)[C@@H]1O 196665865 572735935 /nfs/dbraw/zinc/73/59/35/572735935.db2.gz VYVHFQKYMBMIKC-JGWLITMVSA-N 0 0 196.170 0.636 10 10 ACCERN CC(=O)OCCC(=O)C(C)=O 238143135 572950365 /nfs/dbraw/zinc/95/03/65/572950365.db2.gz SNLSERHSPQVRLL-UHFFFAOYSA-N 0 0 158.153 0.098 10 10 ACCERN CN1C(=O)Cc2cc(O)c(O)cc21 257948239 573121882 /nfs/dbraw/zinc/12/18/82/573121882.db2.gz RYOGDFXQBIYTDL-UHFFFAOYSA-N 0 0 179.175 0.617 10 10 ACCERN CC[C@]([NH3+])(O)c1cc(C=O)ccc1[O-] 238296854 573163881 /nfs/dbraw/zinc/16/38/81/573163881.db2.gz XDPBSVLLQWGDOM-JTQLQIEISA-N 0 0 195.218 0.719 10 10 ACCERN CN1CCN(C)c2cc(O)c(O)cc21 238296720 573166419 /nfs/dbraw/zinc/16/64/19/573166419.db2.gz BKFMBYWFSJBFGA-UHFFFAOYSA-N 0 0 194.234 0.984 10 10 ACCERN [NH3+][C@@]1(C(=O)[O-])CCc2cccc(O)c21 104678691 573170903 /nfs/dbraw/zinc/17/09/03/573170903.db2.gz CIQUKSYUQKAJLR-JTQLQIEISA-N 0 0 193.202 0.577 10 10 ACCERN CC(C)C(=O)C(=O)[C@@H](O)C(C)C 78318235 573187074 /nfs/dbraw/zinc/18/70/74/573187074.db2.gz FASMBKXNOGTYOM-ZETCQYMHSA-N 0 0 172.224 0.798 10 10 ACCERN CCC1=C(N)CC(=O)NC1=O 238301377 573194043 /nfs/dbraw/zinc/19/40/43/573194043.db2.gz QTMJUSPQYVZENK-UHFFFAOYSA-N 0 0 154.169 0.637 10 10 ACCERN Cc1cc(=O)n(C(=O)CN=[N+]=[N-])o1 104702679 573202528 /nfs/dbraw/zinc/20/25/28/573202528.db2.gz XAZUHOZWKWQGBY-UHFFFAOYSA-N 0 0 182.139 0.700 10 10 ACCERN NC1=CC(=S)C(N)=CC1=S 115745939 573214597 /nfs/dbraw/zinc/21/45/97/573214597.db2.gz HCQMESOFNXNWTD-UHFFFAOYSA-N 0 0 170.262 0.425 10 10 ACCERN C/N=N\CNC 104710126 573214654 /nfs/dbraw/zinc/21/46/54/573214654.db2.gz OPDMCPOKKJJOLH-WAYWQWQTSA-N 0 0 87.126 0.245 10 10 ACCERN C[NH2+]CC(=O)c1cc(C)c(O)c(O)c1 238321862 573227672 /nfs/dbraw/zinc/22/76/72/573227672.db2.gz HIOASSYQOCYVOD-UHFFFAOYSA-N 0 0 195.218 0.808 10 10 ACCERN ONCc1ccccc1O 82837383 573227778 /nfs/dbraw/zinc/22/77/78/573227778.db2.gz SZZPZKILRJMMOG-UHFFFAOYSA-N 0 0 139.154 0.871 10 10 ACCERN NOCCc1c(F)ccc(O)c1O 257976987 573240551 /nfs/dbraw/zinc/24/05/51/573240551.db2.gz DHUUAVRWCUCCOY-UHFFFAOYSA-N 0 0 187.170 0.670 10 10 ACCERN C[NH2+][C@H](c1ccc(O)c(O)c1)[C@H](C)O 238316499 573249202 /nfs/dbraw/zinc/24/92/02/573249202.db2.gz PDEJHSQRTSGDAN-WKEGUHRASA-N 0 0 197.234 0.739 10 10 ACCERN C[NH2+][C@@H](c1ccc(O)c(O)c1)[C@@H](C)O 238317854 573255415 /nfs/dbraw/zinc/25/54/15/573255415.db2.gz PDEJHSQRTSGDAN-LHLIQPBNSA-N 0 0 197.234 0.739 10 10 ACCERN CCO[C@H]1C(=O)C(=O)[C@H]1C 223960143 573255499 /nfs/dbraw/zinc/25/54/99/573255499.db2.gz IVPRHBYRJLOJOL-CLZZGJSISA-N 0 0 142.154 0.179 10 10 ACCERN COC[C@@H](O)c1ccc(O)c(O)c1 223947394 573257169 /nfs/dbraw/zinc/25/71/69/573257169.db2.gz NLOHKQFSSHJCCN-SECBINFHSA-N 0 0 184.191 0.778 10 10 ACCERN COC[C@@]1(C)OC(C)(C)C(=O)C1=O 142313199 573261179 /nfs/dbraw/zinc/26/11/79/573261179.db2.gz QYAVQEGSEKNYKM-SECBINFHSA-N 0 0 186.207 0.339 10 10 ACCERN O=CN/C=C\c1cccc(O)c1O 105471859 573269209 /nfs/dbraw/zinc/26/92/09/573269209.db2.gz OSQBLWALIFYAPC-PLNGDYQASA-N 0 0 179.175 0.815 10 10 ACCERN COC(=O)c1c(O)c(C)cc(O)c1O 238332153 573285071 /nfs/dbraw/zinc/28/50/71/573285071.db2.gz BXEGDARYHGOEBD-UHFFFAOYSA-N 0 0 198.174 0.898 10 10 ACCERN COCC(=O)c1cc(O)c(O)cc1O 238324530 573286563 /nfs/dbraw/zinc/28/65/63/573286563.db2.gz IZPLUAQACBEISY-UHFFFAOYSA-N 0 0 198.174 0.633 10 10 ACCERN ONCc1c(O)cccc1O 257994897 573288028 /nfs/dbraw/zinc/28/80/28/573288028.db2.gz LBDKOCPDGNZILU-UHFFFAOYSA-N 0 0 155.153 0.577 10 10 ACCERN Nc1nc[nH]c2cc(=O)c(O)cc1-2 116550028 573288211 /nfs/dbraw/zinc/28/82/11/573288211.db2.gz JRLDUNFQRXGIHT-UHFFFAOYSA-N 0 0 177.163 0.623 10 10 ACCERN CCO[C@H]1C(=O)C(=O)[C@@H]1C 223960227 573288462 /nfs/dbraw/zinc/28/84/62/573288462.db2.gz IVPRHBYRJLOJOL-MHTLYPKNSA-N 0 0 142.154 0.179 10 10 ACCERN CNc1cc(C(=O)OC)cc(O)c1O 238325773 573294099 /nfs/dbraw/zinc/29/40/99/573294099.db2.gz CCLOYWPLABNXGF-UHFFFAOYSA-N 0 0 197.190 0.926 10 10 ACCERN C[C@H](O)[C@H](O)CNc1ccc(N)cc1 717341900 573305901 /nfs/dbraw/zinc/30/59/01/573305901.db2.gz AMCFBLDEDXJWQA-OIBJUYFYSA-N 0 0 196.250 0.422 10 10 ACCERN CO[C@H]1CC(C)(C)CC(=O)C1=O 238341678 573324040 /nfs/dbraw/zinc/32/40/40/573324040.db2.gz AFCWAQGHUKDYRW-ZETCQYMHSA-N 0 0 170.208 0.960 10 10 ACCERN COC[C@H]([NH3+])c1c(O)cccc1O 238357305 573341507 /nfs/dbraw/zinc/34/15/07/573341507.db2.gz NSPUPIPBIGTSNZ-LURJTMIESA-N 0 0 183.207 0.744 10 10 ACCERN COC[C@H]([NH3+])c1c(O)cc(O)cc1O 238357213 573344890 /nfs/dbraw/zinc/34/48/90/573344890.db2.gz FQZUJXQFVDSMRG-LURJTMIESA-N 0 0 199.206 0.450 10 10 ACCERN COC(=O)C(C(C)=O)=S(C)C 238361442 573364191 /nfs/dbraw/zinc/36/41/91/573364191.db2.gz SNAXNFHALWSDGT-UHFFFAOYSA-N 0 0 176.237 0.449 10 10 ACCERN CO[C@H]1C(=O)N[C@@H]1c1ccccc1O 238371521 573374978 /nfs/dbraw/zinc/37/49/78/573374978.db2.gz CSROBUYTJLUILN-RKDXNWHRSA-N 0 0 193.202 0.578 10 10 ACCERN O=C1CCN[C@@H]1c1ccccc1O 107165486 573396067 /nfs/dbraw/zinc/39/60/67/573396067.db2.gz JWVYHHFLUPWMJE-SNVBAGLBSA-N 0 0 177.203 0.996 10 10 ACCERN C[C@@H]1C(=O)C=C(NNC(N)=O)C1=O 238389069 573404967 /nfs/dbraw/zinc/40/49/67/573404967.db2.gz IATAIUIRCOROBZ-MLGNGTPYSA-N 0 0 183.167 0.896 10 10 ACCERN CO[C@]1(C)C=C[C@H](O)O1 238380785 573405905 /nfs/dbraw/zinc/40/59/05/573405905.db2.gz UBRPIPBKTVLSKP-RITPCOANSA-N 0 0 130.143 0.254 10 10 ACCERN CONCc1ccc(O)c(O)c1F 258019085 573414631 /nfs/dbraw/zinc/41/46/31/573414631.db2.gz HZMNBESVTWCFHW-UHFFFAOYSA-N 0 0 187.170 0.888 10 10 ACCERN CO[C@H](C(N)=O)c1ccc(O)c(O)c1 238391776 573423601 /nfs/dbraw/zinc/42/36/01/573423601.db2.gz XAYDBBBIGGLQRQ-QMMMGPOBSA-N 0 0 197.190 0.271 10 10 ACCERN C[C@H]([NH3+])c1cc(C(=O)[O-])c(O)cc1O 258021739 573436399 /nfs/dbraw/zinc/43/63/99/573436399.db2.gz IIBFYIBDIGBGRG-BYPYZUCNSA-N 0 0 197.190 0.816 10 10 ACCERN Cc1cc(O)c(CNO)cc1O 258035030 573467025 /nfs/dbraw/zinc/46/70/25/573467025.db2.gz PMXBBCMLWGSPDF-UHFFFAOYSA-N 0 0 169.180 0.885 10 10 ACCERN COC(=O)c1c(O)ccc(O)c1O 14775624 572021477 /nfs/dbraw/zinc/02/14/77/572021477.db2.gz JMHTWRAXAAZKPL-UHFFFAOYSA-N 0 0 184.147 0.590 10 10 ACCERN O=c1ccc2c(O)cc(O)c(O)c2o1 14776144 572022773 /nfs/dbraw/zinc/02/27/73/572022773.db2.gz WYFSVXBRHXHTMR-UHFFFAOYSA-N 0 0 194.142 0.910 10 10 ACCERN CO[C@]1(C)O[C@H](O)C=C1C 238415538 573485211 /nfs/dbraw/zinc/48/52/11/573485211.db2.gz CHTKEPNAVQILCA-NKWVEPMBSA-N 0 0 144.170 0.644 10 10 ACCERN CO[C@@H]1C(=O)N[C@H]1c1ccccc1O 238408141 573492404 /nfs/dbraw/zinc/49/24/04/573492404.db2.gz CSROBUYTJLUILN-IUCAKERBSA-N 0 0 193.202 0.578 10 10 ACCERN OCCc1c(F)ccc(O)c1O 258041939 573492466 /nfs/dbraw/zinc/49/24/66/573492466.db2.gz QICQPOPLSXQCBN-UHFFFAOYSA-N 0 0 172.155 0.772 10 10 ACCERN O=C1C(=O)[C@@H]2CC[C@H]1C2 17004721 572089464 /nfs/dbraw/zinc/08/94/64/572089464.db2.gz DTKVZNFHNGLJBS-SYDPRGILSA-N 0 0 124.139 0.555 10 10 ACCERN Cc1cc(CON)c(F)c(O)c1O 258053780 573535420 /nfs/dbraw/zinc/53/54/20/573535420.db2.gz KXCSGVQIVWLSFO-UHFFFAOYSA-N 0 0 187.170 0.936 10 10 ACCERN CC(=O)C(=O)CSc1cn[nH]n1 307969284 572889942 /nfs/dbraw/zinc/88/99/42/572889942.db2.gz WBHCWXRZINCCFV-UHFFFAOYSA-N 0 0 185.208 0.055 10 10 ACCERN CC(=O)C(=O)COc1ccccc1O 238043998 572917171 /nfs/dbraw/zinc/91/71/71/572917171.db2.gz PDVLJUHUZXFFBE-UHFFFAOYSA-N 0 0 194.186 0.929 10 10 ACCERN C[O+]=NN(O)c1nonc1C 59366355 572970250 /nfs/dbraw/zinc/97/02/50/572970250.db2.gz RFTMMLVRKFVOAY-FPLPWBNLSA-N 0 0 158.117 0.533 10 10 ACCERN COC(=O)[C@H](O)c1ccc(O)c(O)c1 141748698 573029949 /nfs/dbraw/zinc/02/99/49/573029949.db2.gz DXLNXATUNOYNFK-MRVPVSSYSA-N 0 0 198.174 0.304 10 10 ACCERN COC(=O)[C@@H](O)c1ccc(O)c(O)c1 141748512 573030400 /nfs/dbraw/zinc/03/04/00/573030400.db2.gz DXLNXATUNOYNFK-QMMMGPOBSA-N 0 0 198.174 0.304 10 10 ACCERN CCOC(=O)C1=C(O)C(=O)CC1 238261918 573051726 /nfs/dbraw/zinc/05/17/26/573051726.db2.gz XHNSLLXZXNKBIU-YFKPBYRVSA-N 0 0 170.164 0.098 10 10 ACCERN COc1cc(O)c(O)cc1C=O 114549796 573088312 /nfs/dbraw/zinc/08/83/12/573088312.db2.gz ZAGOWEBSDYGKSQ-UHFFFAOYSA-N 0 0 168.148 0.919 10 10 ACCERN CONCc1cc(O)ccc1O 257948645 573121609 /nfs/dbraw/zinc/12/16/09/573121609.db2.gz FGNWKSUVFRWTKE-UHFFFAOYSA-N 0 0 169.180 0.749 10 10 ACCERN C[NH2+][C@H](CO)c1cccc([S-])c1O 238308438 573217282 /nfs/dbraw/zinc/21/72/82/573217282.db2.gz BTWCTDDMLALEMQ-SSDOTTSWSA-N 0 0 199.275 0.934 10 10 ACCERN CCOc1ccc(N(C)CNN)cc1 259138888 573600712 /nfs/dbraw/zinc/60/07/12/573600712.db2.gz RGRZDXLXGGYBAX-UHFFFAOYSA-N 0 0 195.266 0.942 10 10 ACCERN NC(=O)NCCNc1ccc(N)cc1 116321202 573258220 /nfs/dbraw/zinc/25/82/20/573258220.db2.gz HCIMVGCCCGSDQC-UHFFFAOYSA-N 0 0 194.238 0.349 10 10 ACCERN CONCc1ccc2c(c1O)OCO2 258006273 573336660 /nfs/dbraw/zinc/33/66/60/573336660.db2.gz HBSVSNYYDYRCSW-UHFFFAOYSA-N 0 0 197.190 0.772 10 10 ACCERN NOCc1cccc(O)c1O 258009924 573356384 /nfs/dbraw/zinc/35/63/84/573356384.db2.gz MUEVFKQARBUXHG-UHFFFAOYSA-N 0 0 155.153 0.488 10 10 ACCERN COC(=O)c1sc(N)cc1O 238370298 573368929 /nfs/dbraw/zinc/36/89/29/573368929.db2.gz WPUUIKKJGMWCAM-UHFFFAOYSA-N 0 0 173.193 0.823 10 10 ACCERN Cc1cc([C@@H]([NH3+])C(=O)[O-])c(O)cc1O 214870959 573368332 /nfs/dbraw/zinc/36/83/32/573368332.db2.gz DLLPPJKHWIMKMS-MRVPVSSYSA-N 0 0 197.190 0.491 10 10 ACCERN C[NH2+][C@@H](CO)c1ccc([S-])cc1O 238369717 573368828 /nfs/dbraw/zinc/36/88/28/573368828.db2.gz BUGLTCAABWZMQY-QMMMGPOBSA-N 0 0 199.275 0.934 10 10 ACCERN CONC(=O)Cc1ccc(N)cc1 83116490 573409128 /nfs/dbraw/zinc/40/91/28/573409128.db2.gz RXTZLPJRHCSAFC-UHFFFAOYSA-N 0 0 180.207 0.489 10 10 ACCERN O=C([O-])[C@H]1C[NH2+][C@H]1c1ccccc1O 257820693 573472213 /nfs/dbraw/zinc/47/22/13/573472213.db2.gz FVKFRXPOXQAENI-CBAPKCEASA-N 0 0 193.202 0.737 10 10 ACCERN CONCc1ccc(O)c(O)c1 75067629 573472502 /nfs/dbraw/zinc/47/25/02/573472502.db2.gz GCHRWMLQKOXBOG-UHFFFAOYSA-N 0 0 169.180 0.749 10 10 ACCERN O=C([O-])[C@H]1C[NH2+][C@@H]1c1ccccc1O 257820694 573472582 /nfs/dbraw/zinc/47/25/82/573472582.db2.gz FVKFRXPOXQAENI-IONNQARKSA-N 0 0 193.202 0.737 10 10 ACCERN C=S1(=O)C=C(SC)NC(=N)C1 238413810 573480702 /nfs/dbraw/zinc/48/07/02/573480702.db2.gz BJTTWVSXUUWRRW-NSHDSACASA-N 0 0 190.293 0.236 10 10 ACCERN CO[C@]1(C)O[C@@H](O)C=C1C 238415413 573484366 /nfs/dbraw/zinc/48/43/66/573484366.db2.gz CHTKEPNAVQILCA-RNFRBKRXSA-N 0 0 144.170 0.644 10 10 ACCERN CO[C@@]1(C)C=C[C@H](O)O1 238415396 573483890 /nfs/dbraw/zinc/48/38/90/573483890.db2.gz UBRPIPBKTVLSKP-PHDIDXHHSA-N 0 0 130.143 0.254 10 10 ACCERN CO[C@@]1(C)C=C[C@@H](O)O1 238415522 573484171 /nfs/dbraw/zinc/48/41/71/573484171.db2.gz UBRPIPBKTVLSKP-NTSWFWBYSA-N 0 0 130.143 0.254 10 10 ACCERN C[C@H](Cc1ccc(N)cc1)C(N)=O 83427530 573495841 /nfs/dbraw/zinc/49/58/41/573495841.db2.gz XSSRCRZQCJQILD-SSDOTTSWSA-N 0 0 178.235 0.933 10 10 ACCERN [NH3+][C@@](CF)(C(=O)[O-])c1ccccc1O 257821674 573508120 /nfs/dbraw/zinc/50/81/20/573508120.db2.gz DOVZCTFIWPTUQL-SECBINFHSA-N 0 0 199.181 0.600 10 10 ACCERN CN1N[C@H](c2ccccc2O)CC1=O 257826784 573522191 /nfs/dbraw/zinc/52/21/91/573522191.db2.gz HPZXNWJBVBSXDQ-QMMMGPOBSA-N 0 0 192.218 0.800 10 10 ACCERN CN1N[C@@H](c2ccccc2O)CC1=O 257826783 573522322 /nfs/dbraw/zinc/52/23/22/573522322.db2.gz HPZXNWJBVBSXDQ-MRVPVSSYSA-N 0 0 192.218 0.800 10 10 ACCERN COc1ccc(N(C)CNN)cc1 259111174 573527161 /nfs/dbraw/zinc/52/71/61/573527161.db2.gz PETGPTOAXRJXMU-UHFFFAOYSA-N 0 0 181.239 0.552 10 10 ACCERN NOCCc1cccc(O)c1O 258056227 573542593 /nfs/dbraw/zinc/54/25/93/573542593.db2.gz RZVZQPIVBJARCX-UHFFFAOYSA-N 0 0 169.180 0.531 10 10 ACCERN Cc1c(O)ccc(CNO)c1O 258060173 573556143 /nfs/dbraw/zinc/55/61/43/573556143.db2.gz SJNMNFOAKVQSAO-UHFFFAOYSA-N 0 0 169.180 0.885 10 10 ACCERN C[C@@]12CC[C@@H](C1)C(=O)C2=O 238444644 573575289 /nfs/dbraw/zinc/57/52/89/573575289.db2.gz YPCUGBQTFZBATG-YLWLKBPMSA-N 0 0 138.166 0.945 10 10 ACCERN OCc1ccc(CO)c(O)c1O 75558418 573613086 /nfs/dbraw/zinc/61/30/86/573613086.db2.gz IRAUDRRFZKQQNF-UHFFFAOYSA-N 0 0 170.164 0.082 10 10 ACCERN Cc1cc(O)c(C=O)c(O)c1O 75555647 573614129 /nfs/dbraw/zinc/61/41/29/573614129.db2.gz BATFCETZIPDVPP-UHFFFAOYSA-N 0 0 168.148 0.924 10 10 ACCERN ONCc1c(O)ccc2c1OCO2 258072751 573634767 /nfs/dbraw/zinc/63/47/67/573634767.db2.gz MJKDFYLRUYEUHG-UHFFFAOYSA-N 0 0 183.163 0.600 10 10 ACCERN 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Cc1cc(O)c([C@H]([NH3+])C(=O)[O-])cc1O 258126437 573772403 /nfs/dbraw/zinc/77/24/03/573772403.db2.gz RANHWTZFJGZXRG-QMMMGPOBSA-N 0 0 197.190 0.491 10 10 ACCERN CC(=O)CC[C@@H]1CCC(=O)C1=O 238102024 573774428 /nfs/dbraw/zinc/77/44/28/573774428.db2.gz FKKVWYBDZUVFHS-SSDOTTSWSA-N 0 0 168.192 0.904 10 10 ACCERN Cc1cc(O)c([C@@H]([NH3+])C(=O)[O-])cc1O 258126434 573774944 /nfs/dbraw/zinc/77/49/44/573774944.db2.gz RANHWTZFJGZXRG-MRVPVSSYSA-N 0 0 197.190 0.491 10 10 ACCERN Cc1ccc2c(c1)NC(=O)C(=O)C2=O 238512467 573776372 /nfs/dbraw/zinc/77/63/72/573776372.db2.gz PJJLJALBHHCKBV-UHFFFAOYSA-N 0 0 189.170 0.699 10 10 ACCERN CC(=O)C(=O)C(=O)CC(C)C 238119488 573793492 /nfs/dbraw/zinc/79/34/92/573793492.db2.gz FRUUSRQHWZIHTO-UHFFFAOYSA-N 0 0 156.181 0.760 10 10 ACCERN S=C1C=CC=NC1 100304548 573793534 /nfs/dbraw/zinc/79/35/34/573793534.db2.gz APGUIOQYEKPPFX-UHFFFAOYSA-N 0 0 111.169 0.997 10 10 ACCERN CC(=O)CC[C@H]1CCC(=O)C1=O 238105028 573800402 /nfs/dbraw/zinc/80/04/02/573800402.db2.gz 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/nfs/dbraw/zinc/82/71/76/573827176.db2.gz IKQRAYWIEIWOHM-BDGWPESGSA-N 0 0 195.218 0.046 10 10 ACCERN Cc1cc(F)cc(CNN)c1O 238527820 573829535 /nfs/dbraw/zinc/82/95/35/573829535.db2.gz RLQYWOVRRGDCRS-UHFFFAOYSA-N 0 0 170.187 0.803 10 10 ACCERN Cn1ncc2ccc(O)c(O)c2c1=O 238533408 573834999 /nfs/dbraw/zinc/83/49/99/573834999.db2.gz YJCLTCXTAXLPAA-UHFFFAOYSA-N 0 0 192.174 0.345 10 10 ACCERN CC(=O)[C@@H]1CC(N=[N+]=[N-])=C(CO)O1 238161207 573844030 /nfs/dbraw/zinc/84/40/30/573844030.db2.gz JYWYHXRCAHPKAQ-LURJTMIESA-N 0 0 183.167 0.879 10 10 ACCERN NC(=O)CCc1cccc(O)c1O 238539841 573853350 /nfs/dbraw/zinc/85/33/50/573853350.db2.gz HDBHQGVTZFHLQP-UHFFFAOYSA-N 0 0 181.191 0.516 10 10 ACCERN CC[C@]1(C)CC(=O)C1=O 197063115 573856627 /nfs/dbraw/zinc/85/66/27/573856627.db2.gz FQPDBWIVPAYQIB-SSDOTTSWSA-N 0 0 126.155 0.945 10 10 ACCERN CC[C@@]1(C)CC(=O)C1=O 197063128 573857217 /nfs/dbraw/zinc/85/72/17/573857217.db2.gz FQPDBWIVPAYQIB-ZETCQYMHSA-N 0 0 126.155 0.945 10 10 ACCERN C[C@@H](O)N(c1ccc(N)cc1)[C@@H](C)O 101253136 573857521 /nfs/dbraw/zinc/85/75/21/573857521.db2.gz IQZWDRPKEJZRJA-HTQZYQBOSA-N 0 0 196.250 0.752 10 10 ACCERN Cc1c([C@@H]([NH3+])CO)cc(O)c(O)c1C 258163177 573858545 /nfs/dbraw/zinc/85/85/45/573858545.db2.gz VIBURQRWJCEYTK-QMMMGPOBSA-N 0 0 197.234 0.707 10 10 ACCERN Cc1c([C@H]([NH3+])CO)cc(O)c(O)c1C 258163174 573858175 /nfs/dbraw/zinc/85/81/75/573858175.db2.gz VIBURQRWJCEYTK-MRVPVSSYSA-N 0 0 197.234 0.707 10 10 ACCERN C[C@H](O)N(c1ccc(N)cc1)[C@H](C)O 101253138 573858261 /nfs/dbraw/zinc/85/82/61/573858261.db2.gz IQZWDRPKEJZRJA-YUMQZZPRSA-N 0 0 196.250 0.752 10 10 ACCERN Cc1cccc([C@](C)([NH3+])C(=O)[O-])c1O 238547818 573861429 /nfs/dbraw/zinc/86/14/29/573861429.db2.gz IEOCMMHULJJPLK-JTQLQIEISA-N 0 0 195.218 0.959 10 10 ACCERN CC1(C)OC[C@]2(C=C[C@@H](O)O2)O1 238183214 573910464 /nfs/dbraw/zinc/91/04/64/573910464.db2.gz GGLMLEJZZGTMQP-XPUUQOCRSA-N 0 0 172.180 0.370 10 10 ACCERN CN(C)c1ccc(CNC=O)cc1 80856254 573916816 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CC1=CC[C@@H]2C(C=O)C(=O)O[C@@H](O)[C@@H]12 153878661 573986591 /nfs/dbraw/zinc/98/65/91/573986591.db2.gz ZCYFTOPOEYDXAI-JGAUWDMBSA-N 0 0 196.202 0.886 10 10 ACCERN C[C@]([NH3+])(C(=O)[O-])c1cc(N)ccc1O 104473202 573997593 /nfs/dbraw/zinc/99/75/93/573997593.db2.gz VPPALLMGROWZOL-SECBINFHSA-N 0 0 196.206 0.233 10 10 ACCERN Nc1ccc(O)c([C@@H]([NH3+])CC(=O)[O-])c1 104474943 573997643 /nfs/dbraw/zinc/99/76/43/573997643.db2.gz PQNNYKRXUUYZDH-ZETCQYMHSA-N 0 0 196.206 0.449 10 10 ACCERN O=C1CCOc2c1cc(O)c(O)c2O 104475695 573998163 /nfs/dbraw/zinc/99/81/63/573998163.db2.gz GPZJUSZXIBZEEI-UHFFFAOYSA-N 0 0 196.158 0.769 10 10 ACCERN Cc1ccc([C@@](C)([NH3+])C(=O)[O-])c(O)c1 104480946 573998194 /nfs/dbraw/zinc/99/81/94/573998194.db2.gz AJIDYNNJVAVTGF-SNVBAGLBSA-N 0 0 195.218 0.959 10 10 ACCERN Nc1ccc(O)c([C@H]([NH3+])CC(=O)[O-])c1 104478871 574000320 /nfs/dbraw/zinc/00/03/20/574000320.db2.gz PQNNYKRXUUYZDH-SSDOTTSWSA-N 0 0 196.206 0.449 10 10 ACCERN Cc1c(F)ccc(O)c1[C@@H]([NH3+])C(=O)[O-] 104487672 574003795 /nfs/dbraw/zinc/00/37/95/574003795.db2.gz JXRYAPWZSAHCHW-MRVPVSSYSA-N 0 0 199.181 0.924 10 10 ACCERN CONCc1ccc(F)c(O)c1O 258198876 574005027 /nfs/dbraw/zinc/00/50/27/574005027.db2.gz YFHRFCKTOJBTLU-UHFFFAOYSA-N 0 0 187.170 0.888 10 10 ACCERN C[C@]([NH3+])(C(=O)[O-])c1cc(F)ccc1O 104503039 574016296 /nfs/dbraw/zinc/01/62/96/574016296.db2.gz LWLUGGJWUNWBCG-SECBINFHSA-N 0 0 199.181 0.790 10 10 ACCERN C[C@](O)(CO)CNc1ccc(N)cc1 85252750 574019801 /nfs/dbraw/zinc/01/98/01/574019801.db2.gz QKGHCRLPSRTNHY-SNVBAGLBSA-N 0 0 196.250 0.424 10 10 ACCERN C[C@@](O)(CO)CNc1ccc(N)cc1 85252752 574019914 /nfs/dbraw/zinc/01/99/14/574019914.db2.gz QKGHCRLPSRTNHY-JTQLQIEISA-N 0 0 196.250 0.424 10 10 ACCERN C[C@@H]([NH3+])c1cc(C(N)=O)ccc1[O-] 104511643 574021375 /nfs/dbraw/zinc/02/13/75/574021375.db2.gz OHWRHQXFSQSJLI-RXMQYKEDSA-N 0 0 180.207 0.511 10 10 ACCERN COC(=O)CNc1ccc(O)c(O)c1 143824136 574032369 /nfs/dbraw/zinc/03/23/69/574032369.db2.gz FWRDYXKFALTUGH-UHFFFAOYSA-N 0 0 197.190 0.683 10 10 ACCERN CC(=O)NCc1c(O)cccc1O 1178905037 761463698 /nfs/dbraw/zinc/46/36/98/761463698.db2.gz DXZMVSVXIRIEKX-UHFFFAOYSA-N 0 0 181.191 0.734 10 10 ACCERN CCC=S=O 4658604 560111427 /nfs/dbraw/zinc/11/14/27/560111427.db2.gz BAZSXBOAXJLRNH-UHFFFAOYSA-N 0 0 90.147 0.412 10 10 endogenous,in-man ACCERN Cc1c(O)c(O)c(O)c2c1C(=O)OC2 14815026 560226574 /nfs/dbraw/zinc/22/65/74/560226574.db2.gz RABLYBQDMDORFH-UHFFFAOYSA-N 0 0 196.158 0.782 10 10 biogenic,in-vitro ACCERN CC(=O)C(O)=CC(=O)c1ccn(C)n1 148312733 673962752 /nfs/dbraw/zinc/96/27/52/673962752.db2.gz BOEHTAGSQAGXTL-UHFFFAOYSA-N 0 0 194.190 0.151 10 10 ACCERN CC(=O)C(O)=CC(=O)C(F)(F)F 122638487 566263682 /nfs/dbraw/zinc/26/36/82/566263682.db2.gz ORIKLZSPQAVGLH-UHFFFAOYSA-N 0 0 182.097 0.666 10 10 ACCERN CC(=O)C(O)=CC(=O)c1cccnc1 122640205 566263761 /nfs/dbraw/zinc/26/37/61/566263761.db2.gz CVVGBIJYVRLWCC-UHFFFAOYSA-N 0 0 191.186 0.813 10 10 ACCERN COC(CC(=O)C(C)=O)OC 122638016 566263807 /nfs/dbraw/zinc/26/38/07/566263807.db2.gz YLGVONFAIGRLPB-UHFFFAOYSA-N 0 0 160.169 0.154 10 10 ACCERN COCCC(=O)C=C(O)C(C)=O 122639234 566263945 /nfs/dbraw/zinc/26/39/45/566263945.db2.gz HUJIWRRTCDFASK-UHFFFAOYSA-N 0 0 172.180 0.140 10 10 ACCERN CC(=O)C(O)=CC(=O)c1ccncc1 122639924 566264185 /nfs/dbraw/zinc/26/41/85/566264185.db2.gz BLBMGPSPNBYBJY-UHFFFAOYSA-N 0 0 191.186 0.813 10 10 ACCERN CCOCCC(=O)C=C(O)C(C)=O 122641863 566264448 /nfs/dbraw/zinc/26/44/48/566264448.db2.gz IXHUPUKGEKDKHS-UHFFFAOYSA-N 0 0 186.207 0.530 10 10 ACCERN COCCC(=O)C1=C(O)C(=O)CCC1 122647110 566264467 /nfs/dbraw/zinc/26/44/67/566264467.db2.gz HBYSUUVCXJVZAM-SSDOTTSWSA-N 0 0 198.218 0.530 10 10 ACCERN CC(=O)C(O)=CC(=O)c1nccn1C 122641123 566264554 /nfs/dbraw/zinc/26/45/54/566264554.db2.gz BXKFFJIIGUNMOB-UHFFFAOYSA-N 0 0 194.190 0.151 10 10 ACCERN CC(=O)C(O)=CC(=O)c1cnn(C)c1 122637811 566264583 /nfs/dbraw/zinc/26/45/83/566264583.db2.gz WDUGQDSJBLJCNV-UHFFFAOYSA-N 0 0 194.190 0.151 10 10 ACCERN CCOC(CC(=O)C(C)=O)OCC 122639446 566264593 /nfs/dbraw/zinc/26/45/93/566264593.db2.gz RZUADPVZPXXPGE-UHFFFAOYSA-N 0 0 188.223 0.934 10 10 ACCERN COCCC(=O)C1=C(O)C(=O)CCC1 122646883 566264690 /nfs/dbraw/zinc/26/46/90/566264690.db2.gz HBYSUUVCXJVZAM-ZETCQYMHSA-N 0 0 198.218 0.530 10 10 ACCERN CC(=O)NCc1cccc(O)c1O 1644708120 1170876531 /nfs/dbraw/zinc/87/65/31/1170876531.db2.gz DVZMVXFCYXQOHC-UHFFFAOYSA-N 0 0 181.191 0.734 10 10 ACCERN Cc1ccc(C(=O)[C@@H](C)N)c(O)c1O 213831061 571674501 /nfs/dbraw/zinc/67/45/01/571674501.db2.gz ALHSPZNRTUVEPX-ZCFIWIBFSA-N 0 0 195.218 0.936 10 10 ACCERN Cc1ccc(C(=O)[C@H](C)N)c(O)c1O 213831121 571674810 /nfs/dbraw/zinc/67/48/10/571674810.db2.gz ALHSPZNRTUVEPX-LURJTMIESA-N 0 0 195.218 0.936 10 10 ACCERN CC[C@H]1CCC(=O)C1=O 409322 571679359 /nfs/dbraw/zinc/67/93/59/571679359.db2.gz RRVYBPVLSILURP-YFKPBYRVSA-N 0 0 126.155 0.945 10 10 endogenous,in-man ACCERN Nc1cc(O)cc(O)c1O 22006956 571679929 /nfs/dbraw/zinc/67/99/29/571679929.db2.gz NJEFJNNVVQVGMX-UHFFFAOYSA-N 0 0 141.126 0.386 10 10 ACCERN Cc1cc(O)c(O)c(O)c1C=O 22013339 571684879 /nfs/dbraw/zinc/68/48/79/571684879.db2.gz ZMSAWAUFJICHDE-UHFFFAOYSA-N 0 0 168.148 0.924 10 10 ACCERN CC1=NN(C)C(=O)/C1=C\N(C)C 11525759 571687366 /nfs/dbraw/zinc/68/73/66/571687366.db2.gz MOTAYSJTYMFCLP-ALCCZGGFSA-N 0 0 167.212 0.280 10 10 ACCERN C[C@@H]1CC(=O)NN1c1ccc(N)cc1 22149564 571689681 /nfs/dbraw/zinc/68/96/81/571689681.db2.gz QMEBFWVZLNPQEK-SSDOTTSWSA-N 0 0 191.234 0.899 10 10 ACCERN CC[C@@H]1CCC(=O)C1=O 5923283 571690427 /nfs/dbraw/zinc/69/04/27/571690427.db2.gz RRVYBPVLSILURP-RXMQYKEDSA-N 0 0 126.155 0.945 10 10 endogenous,in-man ACCERN C[C@H]1CC(=O)NN1c1ccc(N)cc1 22149568 571692376 /nfs/dbraw/zinc/69/23/76/571692376.db2.gz QMEBFWVZLNPQEK-ZETCQYMHSA-N 0 0 191.234 0.899 10 10 ACCERN Cc1ccc([C@@H]([NH3+])C(=O)[O-])c(O)c1O 213998733 571700121 /nfs/dbraw/zinc/70/01/21/571700121.db2.gz ZBEBQRZMSBMDBA-ZCFIWIBFSA-N 0 0 197.190 0.491 10 10 ACCERN Cc1ccc([C@H]([NH3+])C(=O)[O-])c(O)c1O 213998681 571702023 /nfs/dbraw/zinc/70/20/23/571702023.db2.gz ZBEBQRZMSBMDBA-LURJTMIESA-N 0 0 197.190 0.491 10 10 ACCERN CNC=C1C(=S)N(C)N=C1C 12410352 571741307 /nfs/dbraw/zinc/74/13/07/571741307.db2.gz JUGXAQGMRBQGBW-GQCTYLIASA-N 0 0 169.253 0.738 10 10 ACCERN O=C1C(=O)C2CC1C2 196075956 571742080 /nfs/dbraw/zinc/74/20/80/571742080.db2.gz BNISJLQVQHZLMR-UHFFFAOYSA-N 0 0 110.112 0.164 10 10 ACCERN C[C@]([NH3+])(C(=O)[O-])c1cc(O)ccc1O 205020532 571749529 /nfs/dbraw/zinc/74/95/29/571749529.db2.gz NFPMVLYCHLFHTL-SECBINFHSA-N 0 0 197.190 0.356 10 10 ACCERN OC/C=C\c1cc(O)c(O)c(O)c1 14818194 571756960 /nfs/dbraw/zinc/75/69/60/571756960.db2.gz CFDQTIYLRZCZNA-UPHRSURJSA-N 0 0 182.175 0.809 10 10 ACCERN CC(C)(C(N)=O)c1ccc(O)c(O)c1 205163380 571758508 /nfs/dbraw/zinc/75/85/08/571758508.db2.gz JXGVHUAHONGBDS-UHFFFAOYSA-N 0 0 195.218 0.861 10 10 ACCERN C[C@H](C(N)=O)c1cccc(O)c1O 205163449 571759584 /nfs/dbraw/zinc/75/95/84/571759584.db2.gz GAJZMQFOVZDDPK-YFKPBYRVSA-N 0 0 181.191 0.687 10 10 ACCERN C[C@@H](C(N)=O)c1cccc(O)c1O 205163459 571759800 /nfs/dbraw/zinc/75/98/00/571759800.db2.gz GAJZMQFOVZDDPK-RXMQYKEDSA-N 0 0 181.191 0.687 10 10 ACCERN CN1C[C@H](O)c2cc(O)c(O)cc21 38486229 571762523 /nfs/dbraw/zinc/76/25/23/571762523.db2.gz ADHYBIYGSXQYDM-VIFPVBQESA-N 0 0 181.191 0.581 10 10 in-vitro ACCERN C[C@H]1CC(C=O)C(=O)O1 205903576 571765376 /nfs/dbraw/zinc/76/53/76/571765376.db2.gz HGECVEUOGLVVSV-MXFQXMHVSA-N 0 0 128.127 0.764 10 10 ACCERN CC(O)=C1C=COC1=O 206042122 571766017 /nfs/dbraw/zinc/76/60/17/571766017.db2.gz XLNMNBSTHKXAON-SNAWJCMRSA-N 0 0 126.111 0.889 10 10 ACCERN CC1=C/C(=C\N(C)C)C(=O)O1 18030989 571768868 /nfs/dbraw/zinc/76/88/68/571768868.db2.gz XLSZOIGPOCECOQ-FNORWQNLSA-N 0 0 153.181 0.893 10 10 ACCERN O=C1CCc2cc(O)c(O)cc2N1 142539624 571775356 /nfs/dbraw/zinc/77/53/56/571775356.db2.gz WKLMNHFWZOUAFA-UHFFFAOYSA-N 0 0 179.175 0.983 10 10 ACCERN NCC(=O)c1cccc(O)c1O 142997498 571780127 /nfs/dbraw/zinc/78/01/27/571780127.db2.gz ZNDKVRMHECOXLA-UHFFFAOYSA-N 0 0 167.164 0.239 10 10 ACCERN CN(C)/N=N/N(C)C 1670582 571781852 /nfs/dbraw/zinc/78/18/52/571781852.db2.gz PRGCYUAJTPIADR-AATRIKPKSA-N 0 0 116.168 0.392 10 10 ACCERN N[C@H]1CC(=O)c2ccccc2C1=O 140113593 571783508 /nfs/dbraw/zinc/78/35/08/571783508.db2.gz LNURVSCNURKNJC-QMMMGPOBSA-N 0 0 175.187 0.783 10 10 ACCERN CC1=NN(C)C(=S)C1=CN 39134104 571784274 /nfs/dbraw/zinc/78/42/74/571784274.db2.gz UKFBQTJATOXEBN-HYXAFXHYSA-N 0 0 155.226 0.478 10 10 ACCERN N[C@@H]1CC(=O)c2ccccc2C1=O 140113436 571784499 /nfs/dbraw/zinc/78/44/99/571784499.db2.gz LNURVSCNURKNJC-MRVPVSSYSA-N 0 0 175.187 0.783 10 10 ACCERN O=C1Cc2ccccc2C(=O)C1=O 140274112 571790209 /nfs/dbraw/zinc/79/02/09/571790209.db2.gz ZKYPOXFOLNUHRF-UHFFFAOYSA-N 0 0 174.155 0.564 10 10 ACCERN Cc1nc2ccc(O)c(O)c2oc1=O 2038411 571790048 /nfs/dbraw/zinc/79/00/48/571790048.db2.gz ZEHBFGGRTGYMCH-UHFFFAOYSA-N 0 0 193.158 0.908 10 10 ACCERN Cc1n[nH]cc1S(=O)(=O)[N-][N+]#N 37730626 571798875 /nfs/dbraw/zinc/79/88/75/571798875.db2.gz SCYCUQCKLXPTQV-UHFFFAOYSA-N 0 0 187.184 0.717 10 10 ACCERN COc1cc([N+](=O)[O-])cc(C[NH3+])c1[O-] 107720771 571806286 /nfs/dbraw/zinc/80/62/86/571806286.db2.gz HXZPOEUKPRLFLL-UHFFFAOYSA-N 0 0 198.178 0.768 10 10 ACCERN O=C1C(=O)[C@@H]2CC[C@H]1C21CC1 5134479 571831566 /nfs/dbraw/zinc/83/15/66/571831566.db2.gz YCOMZEIONMPCNR-OLQVQODUSA-N 0 0 150.177 0.945 10 10 ACCERN Cc1cc(O)c(O)cc1C(=O)CO 206379724 571832232 /nfs/dbraw/zinc/83/22/32/571832232.db2.gz BKUMZZQSNNFMBU-UHFFFAOYSA-N 0 0 182.175 0.581 10 10 ACCERN C/N=N/CO 5132985 571832336 /nfs/dbraw/zinc/83/23/36/571832336.db2.gz JGNRRLIALFGFSQ-ONEGZZNKSA-N 0 0 74.083 0.018 10 10 ACCERN O=C(C(=O)C1CC1)C1CC1 5133469 571833132 /nfs/dbraw/zinc/83/31/32/571833132.db2.gz UKHLNGHTXWIWGW-UHFFFAOYSA-N 0 0 138.166 0.945 10 10 ACCERN O=C1C(=O)C2CCC(CC2)C1=O 5133506 571833922 /nfs/dbraw/zinc/83/39/22/571833922.db2.gz BJVWZXQLAJZMJN-UHFFFAOYSA-N 0 0 166.176 0.514 10 10 ACCERN CN1C(=O)C(=CN)SC1=S 38174438 571834679 /nfs/dbraw/zinc/83/46/79/571834679.db2.gz UFPSJZNTESVQON-NSCUHMNNSA-N 0 0 174.250 0.277 10 10 ACCERN Cn1ccc2ncc(C(=O)CN)cc21 214556795 571837200 /nfs/dbraw/zinc/83/72/00/571837200.db2.gz IZKMQIDKHAUTQB-UHFFFAOYSA-N 0 0 189.218 0.715 10 10 ACCERN CC(C)(N)/N=N/C(C)(C)N 5357313 571838464 /nfs/dbraw/zinc/83/84/64/571838464.db2.gz PSMAFHYZQLOGMG-MDZDMXLPSA-N 0 0 144.222 0.828 10 10 ACCERN Oc1cc(O)c(O)c(O)c1O 5368850 571838649 /nfs/dbraw/zinc/83/86/49/571838649.db2.gz RUFWIGMRKSSQJC-UHFFFAOYSA-N 0 0 158.109 0.215 10 10 ACCERN O=S=C1Cc2ccccc2C1=O 38266016 571838990 /nfs/dbraw/zinc/83/89/90/571838990.db2.gz IRVSVKKHZCTGEC-UHFFFAOYSA-N 0 0 178.212 0.811 10 10 ACCERN CC(=O)C(C)=C(O)C(C)=O 38391904 571846057 /nfs/dbraw/zinc/84/60/57/571846057.db2.gz FMABCBYNHKBBEH-SCSAIBSYSA-N 0 0 142.154 0.370 10 10 ACCERN CC(=O)C(C)=C(O)C(C)=O 38391903 571847120 /nfs/dbraw/zinc/84/71/20/571847120.db2.gz FMABCBYNHKBBEH-BYPYZUCNSA-N 0 0 142.154 0.370 10 10 ACCERN C/N=N/NC(C)C 5760355 571848838 /nfs/dbraw/zinc/84/88/38/571848838.db2.gz YLGRFAHAPKIPKG-UHFFFAOYSA-N 0 0 101.153 0.981 10 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0.206 10 10 ACCERN [N-]=[N+]=NC[C@H](CO)N=[N+]=[N-] 39340122 571922176 /nfs/dbraw/zinc/92/21/76/571922176.db2.gz WQTMHLSRBGWVOM-GSVOUGTGSA-N 0 0 142.122 0.968 10 10 ACCERN [N-]=[N+]=NC[C@@H](CO)N=[N+]=[N-] 39340121 571922515 /nfs/dbraw/zinc/92/25/15/571922515.db2.gz WQTMHLSRBGWVOM-VKHMYHEASA-N 0 0 142.122 0.968 10 10 ACCERN O=C1Oc2ccccc2C(=O)C1=O 39392071 571926349 /nfs/dbraw/zinc/92/63/49/571926349.db2.gz ZFZQXHBTZFQPGK-UHFFFAOYSA-N 0 0 176.127 0.357 10 10 ACCERN CC1(C)[C@@H]2CC[C@@]1(C(N)=O)C(=O)C2=O 100969924 571938907 /nfs/dbraw/zinc/93/89/07/571938907.db2.gz GXFHXTZMRIHNAO-FWOIEVBISA-N 0 0 195.218 0.046 10 10 ACCERN COC(=O)[C@@H](N)c1ccc(O)cc1O 31352127 571944514 /nfs/dbraw/zinc/94/45/14/571944514.db2.gz HFLFOKWCOBDTCH-QMMMGPOBSA-N 0 0 197.190 0.271 10 10 ACCERN O=C1CC[C@@H]2O[C@H]2CCC1=O 196416654 571945136 /nfs/dbraw/zinc/94/51/36/571945136.db2.gz ZMKWOIZGXGLGIC-YUMQZZPRSA-N 0 0 154.165 0.466 10 10 ACCERN O=c1c2c(c1=O)CCC2 196414412 571945138 /nfs/dbraw/zinc/94/51/38/571945138.db2.gz QPPQWRDZGMHZPN-UHNVWZDZSA-N 0 0 122.123 0.331 10 10 ACCERN O=c1c2c(c1=O)CCC2 196414388 571945249 /nfs/dbraw/zinc/94/52/49/571945249.db2.gz QPPQWRDZGMHZPN-RFZPGFLSSA-N 0 0 122.123 0.331 10 10 ACCERN O=c1c2c(c1=O)CCC2 196414401 571945271 /nfs/dbraw/zinc/94/52/71/571945271.db2.gz QPPQWRDZGMHZPN-CRCLSJGQSA-N 0 0 122.123 0.331 10 10 ACCERN O=C1CC[C@H]2O[C@@H]2CCC1=O 196416637 571945456 /nfs/dbraw/zinc/94/54/56/571945456.db2.gz ZMKWOIZGXGLGIC-HTQZYQBOSA-N 0 0 154.165 0.466 10 10 ACCERN O=c1c2c(c1=O)CCC2 196414425 571946192 /nfs/dbraw/zinc/94/61/92/571946192.db2.gz QPPQWRDZGMHZPN-WHFBIAKZSA-N 0 0 122.123 0.331 10 10 ACCERN COC(=O)[C@H](N)c1ccc(O)cc1O 31352129 571947092 /nfs/dbraw/zinc/94/70/92/571947092.db2.gz HFLFOKWCOBDTCH-MRVPVSSYSA-N 0 0 197.190 0.271 10 10 ACCERN Nc1ccc(C[C@H]2OCNC2=O)cc1 140531141 571948347 /nfs/dbraw/zinc/94/83/47/571948347.db2.gz KPBDAYIISQONGG-SECBINFHSA-N 0 0 192.218 0.284 10 10 ACCERN Nc1ccc(C[C@@H]2OCNC2=O)cc1 140531321 571949935 /nfs/dbraw/zinc/94/99/35/571949935.db2.gz KPBDAYIISQONGG-VIFPVBQESA-N 0 0 192.218 0.284 10 10 ACCERN C[C@@H](N)C(=O)Oc1ccc(O)c(O)c1 139520440 571950345 /nfs/dbraw/zinc/95/03/45/571950345.db2.gz MGQHLBJFPLJYPZ-RXMQYKEDSA-N 0 0 197.190 0.350 10 10 ACCERN O=C(CO)C(=O)c1ccccc1 139560309 571951206 /nfs/dbraw/zinc/95/12/06/571951206.db2.gz OFBZCCAVAUPPGO-UHFFFAOYSA-N 0 0 164.160 0.431 10 10 ACCERN CNC(=O)c1ccc(O)c(O)c1O 139664714 571954979 /nfs/dbraw/zinc/95/49/79/571954979.db2.gz VDOSPMZCUDRQGT-UHFFFAOYSA-N 0 0 183.163 0.163 10 10 ACCERN CO[C@@H]1C=C[C@](OC)(C(C)=O)O1 32157350 571968418 /nfs/dbraw/zinc/96/84/18/571968418.db2.gz IPLCFGNLLUIEAI-JGVFFNPUSA-N 0 0 172.180 0.477 10 10 ACCERN CC[C@@H](O)C=S 32175352 571968583 /nfs/dbraw/zinc/96/85/83/571968583.db2.gz UWWMKGDMTSCMJT-SCSAIBSYSA-N 0 0 104.174 0.757 10 10 ACCERN CO[C@H]1C=C[C@](OC)(C(C)=O)O1 32157346 571969548 /nfs/dbraw/zinc/96/95/48/571969548.db2.gz IPLCFGNLLUIEAI-HTQZYQBOSA-N 0 0 172.180 0.477 10 10 ACCERN CO[C@H]1C=C[C@@](OC)(C(C)=O)O1 32157353 571969685 /nfs/dbraw/zinc/96/96/85/571969685.db2.gz IPLCFGNLLUIEAI-SFYZADRCSA-N 0 0 172.180 0.477 10 10 ACCERN CO[C@@H]1C=C[C@@](OC)(C(C)=O)O1 32157357 571969707 /nfs/dbraw/zinc/96/97/07/571969707.db2.gz IPLCFGNLLUIEAI-YUMQZZPRSA-N 0 0 172.180 0.477 10 10 ACCERN COc1cc(CO)c(C=O)c(O)c1O 32234119 571973135 /nfs/dbraw/zinc/97/31/35/571973135.db2.gz FNNYBAIDXSEBOY-UHFFFAOYSA-N 0 0 198.174 0.411 10 10 ACCERN CC(C)CC(=O)C(=O)[C@@H](C)O 139716016 571975373 /nfs/dbraw/zinc/97/53/73/571975373.db2.gz SZFVMQWOAWXRRZ-ZCFIWIBFSA-N 0 0 158.197 0.552 10 10 ACCERN CC(C)CC(=O)C(=O)[C@H](C)O 139716153 571975414 /nfs/dbraw/zinc/97/54/14/571975414.db2.gz SZFVMQWOAWXRRZ-LURJTMIESA-N 0 0 158.197 0.552 10 10 ACCERN O=C(C(=O)C(F)F)C(F)F 139826307 571976070 /nfs/dbraw/zinc/97/60/70/571976070.db2.gz QNRXDQIHPGZCFB-UHFFFAOYSA-N 0 0 158.050 0.655 10 10 ACCERN O=C1Cc2ccc([N+](=O)[O-])cc2C1=O 34534493 571983045 /nfs/dbraw/zinc/98/30/45/571983045.db2.gz VYKHPGWEFGDVRG-UHFFFAOYSA-N 0 0 191.142 0.903 10 10 ACCERN COC(=O)CC=O 113969526 571983724 /nfs/dbraw/zinc/98/37/24/571983724.db2.gz FVYNPFNRUNVROH-IHWYPQMZSA-N 0 0 102.089 0.231 10 10 ACCERN NC(=S)NCc1ccc(N)cc1 13858751 571993800 /nfs/dbraw/zinc/99/38/00/571993800.db2.gz XPPYKTPRNHFGSZ-UHFFFAOYSA-N 0 0 181.264 0.602 10 10 ACCERN [N-]=[N+]=N[C@@H]1NC(=O)N[C@@H]1N=[N+]=[N-] 39133228 571995932 /nfs/dbraw/zinc/99/59/32/571995932.db2.gz SOTDSVQRDZZOOV-XIXRPRMCSA-N 0 0 168.120 0.572 10 10 ACCERN COC(=O)[C@H](N)c1cc(O)ccc1O 13910305 571997063 /nfs/dbraw/zinc/99/70/63/571997063.db2.gz PQTIIODNECGPIB-MRVPVSSYSA-N 0 0 197.190 0.271 10 10 ACCERN CC(=O)NCc1cc(C)cc(N)c1O 149579337 572006886 /nfs/dbraw/zinc/00/68/86/572006886.db2.gz TWTHWVUJWHDYRS-UHFFFAOYSA-N 0 0 194.234 0.919 10 10 ACCERN CCCC[C@H](O)[C@H](O)C(=O)C(C)=O 238236202 572008117 /nfs/dbraw/zinc/00/81/17/572008117.db2.gz FQADDFWWZCETNJ-CBAPKCEASA-N 0 0 188.223 0.057 10 10 ACCERN CC1(C)NC(=O)N(CC[N-][N+]#N)C1=O 42390912 572013410 /nfs/dbraw/zinc/01/34/10/572013410.db2.gz KBYPZCNWOXZTFJ-UHFFFAOYSA-N 0 0 197.198 0.627 10 10 ACCERN NC(=O)C(=S)Nc1ccc(N)cc1 33487781 572014714 /nfs/dbraw/zinc/01/47/14/572014714.db2.gz DSGKZMQOCABGLM-UHFFFAOYSA-N 0 0 195.247 0.493 10 10 ACCERN CN1CC(=O)N(CCN=[N+]=[N-])C1=O 42416104 572016387 /nfs/dbraw/zinc/01/63/87/572016387.db2.gz XXKKKGVJXPVNSD-UHFFFAOYSA-N 0 0 183.171 0.191 10 10 ACCERN OCCCc1cc(O)c(O)c(O)c1 14818056 572020471 /nfs/dbraw/zinc/02/04/71/572020471.db2.gz QEDJWJUULPDEIG-UHFFFAOYSA-N 0 0 184.191 0.728 10 10 ACCERN O=c1oc2c(O)c(O)ccc2cc1O 14776007 572020607 /nfs/dbraw/zinc/02/06/07/572020607.db2.gz USIHCLHUUXNEJI-UHFFFAOYSA-N 0 0 194.142 0.910 10 10 ACCERN CCOC(=O)c1c(O)ccc(O)c1O 14775627 572021677 /nfs/dbraw/zinc/02/16/77/572021677.db2.gz KMHDYJIXKQYRSR-UHFFFAOYSA-N 0 0 198.174 0.980 10 10 ACCERN OCCc1cc(O)c(O)cc1O 14817849 572022962 /nfs/dbraw/zinc/02/29/62/572022962.db2.gz ACYGHTQSHWSEOZ-UHFFFAOYSA-N 0 0 170.164 0.338 10 10 ACCERN Cc1c(N)ccc(O)c1O 33611224 572025910 /nfs/dbraw/zinc/02/59/10/572025910.db2.gz BZWJOZNPOSYQTJ-UHFFFAOYSA-N 0 0 139.154 0.988 10 10 ACCERN OCC[C@@H](O)c1ccc(O)c(O)c1 15112867 572033384 /nfs/dbraw/zinc/03/33/84/572033384.db2.gz QSCIGRSAUGUJSJ-SSDOTTSWSA-N 0 0 184.191 0.514 10 10 ACCERN CC1(C)SC(=S)NC1=O 33753922 572033419 /nfs/dbraw/zinc/03/34/19/572033419.db2.gz QAZFSCRQNWGQDE-UHFFFAOYSA-N 0 0 161.251 0.913 10 10 ACCERN OCC[C@H](O)c1ccc(O)c(O)c1 15112869 572033723 /nfs/dbraw/zinc/03/37/23/572033723.db2.gz QSCIGRSAUGUJSJ-ZETCQYMHSA-N 0 0 184.191 0.514 10 10 ACCERN Nc1nonc1N=Nc1no[nH]c1=O 33835982 572038086 /nfs/dbraw/zinc/03/80/86/572038086.db2.gz HTBSAVNMBMLHFK-VOTSOKGWSA-N 0 0 197.114 0.156 10 10 ACCERN CCS(CC)=C1C(=O)C(=O)C1=O 334138992 572043905 /nfs/dbraw/zinc/04/39/05/572043905.db2.gz WTZQDHWISIYTEM-UHFFFAOYSA-N 0 0 186.232 0.188 10 10 ACCERN CC(C)(N=NC(N)=O)C(N)=O 334138409 572043948 /nfs/dbraw/zinc/04/39/48/572043948.db2.gz LNUSBWSKUUEZAJ-UHFFFAOYSA-N 0 0 158.161 0.831 10 10 ACCERN O=C1C=C([O-])c2cccc[n+]21 334138408 572044223 /nfs/dbraw/zinc/04/42/23/572044223.db2.gz FOXWQVGANLURDQ-UHFFFAOYSA-O 0 0 148.141 0.527 10 10 ACCERN CN(C)C(=O)N=NC(N)=O 334138787 572044988 /nfs/dbraw/zinc/04/49/88/572044988.db2.gz RYDQGTXFAHXOCP-UHFFFAOYSA-N 0 0 144.134 0.199 10 10 ACCERN CN1C[C@@H](O)c2cc(O)c(O)cc21 16052460 572055956 /nfs/dbraw/zinc/05/59/56/572055956.db2.gz ADHYBIYGSXQYDM-SECBINFHSA-N 0 0 181.191 0.581 10 10 in-vitro ACCERN O=C1CC[C@@H]2O[C@@H]2CCC1=O 34268608 572070586 /nfs/dbraw/zinc/07/05/86/572070586.db2.gz ZMKWOIZGXGLGIC-OCAPTIKFSA-N 0 0 154.165 0.466 10 10 ACCERN NC(=O)CCOCc1ccc(N)cc1 36925659 572076366 /nfs/dbraw/zinc/07/63/66/572076366.db2.gz DBCMDYZGBHKDAB-UHFFFAOYSA-N 0 0 194.234 0.661 10 10 ACCERN O=CNCCc1cccc(O)c1O 34369285 572076894 /nfs/dbraw/zinc/07/68/94/572076894.db2.gz MDDKEEAJKMGMPJ-UHFFFAOYSA-N 0 0 181.191 0.386 10 10 ACCERN CC(=O)C(C)=S 34361537 572077562 /nfs/dbraw/zinc/07/75/62/572077562.db2.gz SFONQHULTRHPKJ-UHFFFAOYSA-N 0 0 102.158 0.965 10 10 ACCERN CC(=S)C=O 34361535 572078050 /nfs/dbraw/zinc/07/80/50/572078050.db2.gz PZQPBBVLFDKWBW-UHFFFAOYSA-N 0 0 88.131 0.575 10 10 ACCERN CCCN1NC(=O)C2(CCCC2)C1=O 34414951 572078849 /nfs/dbraw/zinc/07/88/49/572078849.db2.gz LLKZGKFRWWPVIV-UHFFFAOYSA-N 0 0 196.250 0.830 10 10 ACCERN O=S=CC(=O)c1ccccc1 34407257 572079809 /nfs/dbraw/zinc/07/98/09/572079809.db2.gz GDRIETDFLSQGKG-UHFFFAOYSA-N 0 0 166.201 0.885 10 10 ACCERN Nc1ccc(C2CNC(=O)N=N2)cc1 34441758 572081409 /nfs/dbraw/zinc/08/14/09/572081409.db2.gz KRCFPAIYHKMITR-UHFFFAOYSA-N 0 0 190.206 0.286 10 10 ACCERN COC(=O)c1ccc(N)c(O)c1O 34449642 572082280 /nfs/dbraw/zinc/08/22/80/572082280.db2.gz CYVUZAIVIHQKKH-UHFFFAOYSA-N 0 0 183.163 0.467 10 10 ACCERN CN1N=C(c2ccco2)C(=O)C1=O 34538522 572090790 /nfs/dbraw/zinc/09/07/90/572090790.db2.gz ZQEVXDYJUGNDNN-UHFFFAOYSA-N 0 0 178.147 0.025 10 10 ACCERN CC1=NN(C(C)(C)C)C(=O)C1=O 34538563 572090860 /nfs/dbraw/zinc/09/08/60/572090860.db2.gz JCCVGMGEAZUCSG-UHFFFAOYSA-N 0 0 168.196 0.572 10 10 ACCERN CC(C)(C)N1N=CC(=O)C1=O 34538562 572091074 /nfs/dbraw/zinc/09/10/74/572091074.db2.gz FNSJJVGUXSFZCC-UHFFFAOYSA-N 0 0 154.169 0.182 10 10 ACCERN CC1=NN(C(C)C)C(=O)C1=O 34538547 572091472 /nfs/dbraw/zinc/09/14/72/572091472.db2.gz CLLTXLTVGHHHBB-UHFFFAOYSA-N 0 0 154.169 0.182 10 10 ACCERN CN1N=C(C(C)(C)C)C(=O)C1=O 34538529 572091658 /nfs/dbraw/zinc/09/16/58/572091658.db2.gz JOKVLNJRXUHMPW-UHFFFAOYSA-N 0 0 168.196 0.430 10 10 ACCERN C[C@H](COc1ccc(N)cc1)C(N)=O 37226652 572109166 /nfs/dbraw/zinc/10/91/66/572109166.db2.gz CBUPGSXLASORRW-SSDOTTSWSA-N 0 0 194.234 0.769 10 10 ACCERN O=C1Cn2cccc2C1=O 18295504 572148958 /nfs/dbraw/zinc/14/89/58/572148958.db2.gz KQAVHJYCZGRWTR-UHFFFAOYSA-N 0 0 135.122 0.254 10 10 ACCERN NC(=O)CCCNc1ccc(N)cc1 37658491 572170334 /nfs/dbraw/zinc/17/03/34/572170334.db2.gz RBRTYRCBWOBZIT-UHFFFAOYSA-N 0 0 193.250 0.946 10 10 ACCERN Nc1ccc(N[N+](=O)[O-])cc1 112990476 572193471 /nfs/dbraw/zinc/19/34/71/572193471.db2.gz ZTQDYDIRBKMMQB-UHFFFAOYSA-N 0 0 153.141 0.872 10 10 ACCERN [O-]c1c(F)cccc1C[NH2+]CCO 83341015 572204595 /nfs/dbraw/zinc/20/45/95/572204595.db2.gz WAWXCXTZHOAKHV-UHFFFAOYSA-N 0 0 185.198 0.613 10 10 ACCERN [N-]=[N+]=N[C@H]1C=C[C@H](N=[N+]=[N-])[C@@H](O)[C@@H]1O 36420344 572209030 /nfs/dbraw/zinc/20/90/30/572209030.db2.gz VYVHFQKYMBMIKC-UNTFVMJOSA-N 0 0 196.170 0.636 10 10 ACCERN O=C1CC(=O)C(c2ccccc2)=C1O 36476305 572213450 /nfs/dbraw/zinc/21/34/50/572213450.db2.gz XMNJNWOFCMTYOF-JTQLQIEISA-N 0 0 188.182 0.881 10 10 ACCERN C[C@H](Oc1ccc(N)cc1)C(N)=O 20387957 572217345 /nfs/dbraw/zinc/21/73/45/572217345.db2.gz AXUSANZXJOSCLC-LURJTMIESA-N 0 0 180.207 0.521 10 10 ACCERN C[C@@H](Oc1ccc(N)cc1)C(N)=O 20387951 572219097 /nfs/dbraw/zinc/21/90/97/572219097.db2.gz AXUSANZXJOSCLC-ZCFIWIBFSA-N 0 0 180.207 0.521 10 10 ACCERN CNC(=O)[C@H](C)Oc1ccc(N)cc1 20387921 572219869 /nfs/dbraw/zinc/21/98/69/572219869.db2.gz UWQLHSFJKGDUKO-ZETCQYMHSA-N 0 0 194.234 0.782 10 10 ACCERN Nc1ccc(-n2ncccc2=O)cc1 20439329 572221860 /nfs/dbraw/zinc/22/18/60/572221860.db2.gz SFGGZQIQHVDQGE-UHFFFAOYSA-N 0 0 187.202 0.815 10 10 ACCERN COC(=O)C(C=O)Cc1cncnc1 168091727 572233011 /nfs/dbraw/zinc/23/30/11/572233011.db2.gz JCBCMSMILUNHDL-VMPITWQZSA-N 0 0 194.190 0.634 10 10 ACCERN CCC(=O)CCC(=O)C(C)=O 238195419 572327170 /nfs/dbraw/zinc/32/71/70/572327170.db2.gz NXLDVFZWZKDTIU-UHFFFAOYSA-N 0 0 156.181 0.904 10 10 ACCERN O=C1c2cc[nH]c2C(=O)c2cncnc21 238640379 572342551 /nfs/dbraw/zinc/34/25/51/572342551.db2.gz CFULXALJSKCAQP-UHFFFAOYSA-N 0 0 199.169 0.580 10 10 ACCERN [N-]=[N+]=NCC(=O)NC(=O)CN=[N+]=[N-] 238637787 572343198 /nfs/dbraw/zinc/34/31/98/572343198.db2.gz HHKQGWJBTSBVPD-UHFFFAOYSA-N 0 0 183.131 0.250 10 10 ACCERN [N-]=[N+]=N[C@H](Cc1c[nH]cn1)C(=O)[O-] 238637542 572344906 /nfs/dbraw/zinc/34/49/06/572344906.db2.gz QIQATXVDZUEMNP-RXMQYKEDSA-N 0 0 181.155 0.716 10 10 ACCERN Cc1cc(N)cc(O)c1O 141021001 572364407 /nfs/dbraw/zinc/36/44/07/572364407.db2.gz WPJYAPUDRNCXBN-UHFFFAOYSA-N 0 0 139.154 0.988 10 10 ACCERN OCc1cc(O)c(O)cc1O 44198412 572365060 /nfs/dbraw/zinc/36/50/60/572365060.db2.gz COYDXPLBTGKBCJ-UHFFFAOYSA-N 0 0 156.137 0.296 10 10 ACCERN NOCCc1ccc(O)c(O)c1 76597193 572372067 /nfs/dbraw/zinc/37/20/67/572372067.db2.gz NROSAKILFNPWLJ-UHFFFAOYSA-N 0 0 169.180 0.531 10 10 ACCERN Oc1cc(O)c(C2OCCO2)cc1O 44227898 572372822 /nfs/dbraw/zinc/37/28/22/572372822.db2.gz CDVZIKAXVQVBFY-UHFFFAOYSA-N 0 0 198.174 0.849 10 10 ACCERN [NH3+][C@@H](CCO)c1c([O-])cccc1F 44235197 572375309 /nfs/dbraw/zinc/37/53/09/572375309.db2.gz WKUXXSZFQPXHKC-ZETCQYMHSA-N 0 0 185.198 0.914 10 10 ACCERN C/C(=C\C(=O)N(C)C)N=NC(N)=O 307995384 572375690 /nfs/dbraw/zinc/37/56/90/572375690.db2.gz AESVMHLUJDPOBY-MIWUCIRRSA-N 0 0 184.199 0.509 10 10 ACCERN C/C(=C/C(=O)N(C)C)N=NC(N)=O 307995383 572375693 /nfs/dbraw/zinc/37/56/93/572375693.db2.gz AESVMHLUJDPOBY-LRGJRNGESA-N 0 0 184.199 0.509 10 10 ACCERN CCCC(=O)C(=O)C(=O)OC 238224483 572382846 /nfs/dbraw/zinc/38/28/46/572382846.db2.gz ZULORASRYSZPOT-UHFFFAOYSA-N 0 0 158.153 0.098 10 10 ACCERN [N-]=[N+]=NC[C@H](O)C=C[C@@H](O)CN=[N+]=[N-] 238681949 572383704 /nfs/dbraw/zinc/38/37/04/572383704.db2.gz QJQPOCQJZIRIRN-IYTQHBPKSA-N 0 0 198.186 0.885 10 10 ACCERN [N-]=[N+]=NC[C@@H](O)C=C[C@@H](O)CN=[N+]=[N-] 238681963 572383914 /nfs/dbraw/zinc/38/39/14/572383914.db2.gz QJQPOCQJZIRIRN-MXSSIIPASA-N 0 0 198.186 0.885 10 10 ACCERN COCOC(=O)Cc1ccc(N)cc1 83749370 572390636 /nfs/dbraw/zinc/39/06/36/572390636.db2.gz OOQZQBJXMAQJJQ-UHFFFAOYSA-N 0 0 195.218 0.958 10 10 ACCERN C[C@@H]1C(=O)C=C(NNC(N)=O)C1=O 308009631 572396556 /nfs/dbraw/zinc/39/65/56/572396556.db2.gz IATAIUIRCOROBZ-GSVOUGTGSA-N 0 0 183.167 0.896 10 10 ACCERN C[C@H]1C(=O)C=C(NNC(N)=O)C1=O 308009632 572396687 /nfs/dbraw/zinc/39/66/87/572396687.db2.gz IATAIUIRCOROBZ-VKHMYHEASA-N 0 0 183.167 0.896 10 10 ACCERN CCCC[C@@H](O)[C@@H](O)C(=O)C(C)=O 238794279 572412355 /nfs/dbraw/zinc/41/23/55/572412355.db2.gz FQADDFWWZCETNJ-VXNVDRBHSA-N 0 0 188.223 0.057 10 10 ACCERN CCCC[C@H](O)[C@@H](O)C(=O)C(C)=O 238235062 572413234 /nfs/dbraw/zinc/41/32/34/572413234.db2.gz FQADDFWWZCETNJ-IONNQARKSA-N 0 0 188.223 0.057 10 10 ACCERN CCCC[C@@H](O)[C@H](O)C(=O)C(C)=O 238794362 572414866 /nfs/dbraw/zinc/41/48/66/572414866.db2.gz FQADDFWWZCETNJ-APPZFPTMSA-N 0 0 188.223 0.057 10 10 ACCERN CCCOC(=O)C(C=O)OC 204934870 572416012 /nfs/dbraw/zinc/41/60/12/572416012.db2.gz OOTNGSPQUBPEDP-AATRIKPKSA-N 0 0 160.169 0.985 10 10 ACCERN CC/C(=C/C(=O)OC)N=NC(N)=O 308020118 572428258 /nfs/dbraw/zinc/42/82/58/572428258.db2.gz RUBYVQKTPFLQID-LRGJRNGESA-N 0 0 185.183 0.984 10 10 ACCERN CC/C(=C\C(=O)OC)N=NC(N)=O 308020122 572429601 /nfs/dbraw/zinc/42/96/01/572429601.db2.gz RUBYVQKTPFLQID-MIWUCIRRSA-N 0 0 185.183 0.984 10 10 ACCERN COc1c(O)cc(C=O)c(O)c1O 687827951 572435529 /nfs/dbraw/zinc/43/55/29/572435529.db2.gz SOLVVGCLQXUGNY-UHFFFAOYSA-N 0 0 184.147 0.625 10 10 ACCERN COC(=O)[C@](C)(N=[N+]=[N-])C(C)=O 238799522 572435855 /nfs/dbraw/zinc/43/58/55/572435855.db2.gz KKTPAZYCJNHBLC-ZCFIWIBFSA-N 0 0 171.156 0.817 10 10 ACCERN C[C@H]1Nc2cc(O)c(O)cc2NC1=O 76635990 572441335 /nfs/dbraw/zinc/44/13/35/572441335.db2.gz CSNXPAGPQCZKLJ-SCSAIBSYSA-N 0 0 194.190 0.850 10 10 ACCERN CONCc1ccc(O)c(O)c1O 234741540 572477508 /nfs/dbraw/zinc/47/75/08/572477508.db2.gz CTEZLFGGJZWKSS-UHFFFAOYSA-N 0 0 185.179 0.454 10 10 ACCERN CC1(C)[C@@H]2CC[C@@]1(CO)C(=O)C2=O 141444137 572479296 /nfs/dbraw/zinc/47/92/96/572479296.db2.gz GYHXLYDADQTOHY-LHLIQPBNSA-N 0 0 182.219 0.553 10 10 ACCERN C[C@@H]1Nc2cc(O)c(O)cc2NC1=O 74247166 572494092 /nfs/dbraw/zinc/49/40/92/572494092.db2.gz CSNXPAGPQCZKLJ-BYPYZUCNSA-N 0 0 194.190 0.850 10 10 ACCERN CCN=N[C@H](C)O 307776419 572499882 /nfs/dbraw/zinc/49/98/82/572499882.db2.gz NTAMZSXOQLEZSM-BYPYZUCNSA-N 0 0 102.137 0.797 10 10 ACCERN CCN=N[C@@H](C)O 307776423 572502008 /nfs/dbraw/zinc/50/20/08/572502008.db2.gz NTAMZSXOQLEZSM-SCSAIBSYSA-N 0 0 102.137 0.797 10 10 ACCERN CC(C)(Nc1ccc(N)cc1)C(N)=O 45106129 572506290 /nfs/dbraw/zinc/50/62/90/572506290.db2.gz WDNRALBPRDVGRA-UHFFFAOYSA-N 0 0 193.250 0.945 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572584443 /nfs/dbraw/zinc/58/44/43/572584443.db2.gz ZBKDJKDYOZTISR-CAHLUQPWSA-N 0 0 190.264 0.647 10 10 ACCERN CC(=O)C(=O)CS[C@H](C)CCO 308067859 572587156 /nfs/dbraw/zinc/58/71/56/572587156.db2.gz ZOMGNHIJRRQXGH-ZCFIWIBFSA-N 0 0 190.264 0.649 10 10 ACCERN COCCOC(=O)C(C)C=O 238352300 572587264 /nfs/dbraw/zinc/58/72/64/572587264.db2.gz YYXVWRQKBAJIAQ-AATRIKPKSA-N 0 0 160.169 0.638 10 10 ACCERN S=CC=C1NC=CN1 307526903 572587388 /nfs/dbraw/zinc/58/73/88/572587388.db2.gz JWWVINBDLHLPNQ-UHFFFAOYSA-N 0 0 126.184 0.492 10 10 ACCERN CC(=O)C(=O)CS[C@@H](C)CCO 308067858 572589677 /nfs/dbraw/zinc/58/96/77/572589677.db2.gz ZOMGNHIJRRQXGH-LURJTMIESA-N 0 0 190.264 0.649 10 10 ACCERN O=C1COc2cc(O)c(O)c(O)c21 714095236 572593167 /nfs/dbraw/zinc/59/31/67/572593167.db2.gz QNTUZNCZXJQZJI-UHFFFAOYSA-N 0 0 182.131 0.379 10 10 ACCERN C=C(N=[N+]=[N-])C(=O)OC 196515829 572598578 /nfs/dbraw/zinc/59/85/78/572598578.db2.gz REVYBCVLQCIPDD-UHFFFAOYSA-N 0 0 127.103 0.983 10 10 ACCERN COC(=O)C(=S)C(C)=O 196655890 572600846 /nfs/dbraw/zinc/60/08/46/572600846.db2.gz MCUCBRLWWSKJGP-UHFFFAOYSA-N 0 0 146.167 0.118 10 10 ACCERN COC(=O)C(=O)C(=O)CC(C)C 238355999 572604090 /nfs/dbraw/zinc/60/40/90/572604090.db2.gz DMUBOLKQDWEYIR-UHFFFAOYSA-N 0 0 172.180 0.344 10 10 ACCERN O=C1C=C(C(=O)OCCO)SC1 308073497 572607633 /nfs/dbraw/zinc/60/76/33/572607633.db2.gz BSCQNTRDMYSOAH-UHFFFAOYSA-N 0 0 188.204 0.603 10 10 ACCERN COC(=O)C(Cl)C=O 140817561 572608726 /nfs/dbraw/zinc/60/87/26/572608726.db2.gz BHYLEVRLMDNRON-IHWYPQMZSA-N 0 0 136.534 0.798 10 10 ACCERN Cc1nc(S(=O)(=O)[N-][N+]#N)c[nH]1 69949576 572612323 /nfs/dbraw/zinc/61/23/23/572612323.db2.gz FEXBPJUIOIFKIB-UHFFFAOYSA-N 0 0 187.184 0.717 10 10 ACCERN N#[N+][N-]S(=O)(=O)c1c[nH]cn1 69948325 572612626 /nfs/dbraw/zinc/61/26/26/572612626.db2.gz DHFAYTXIKZCIDU-UHFFFAOYSA-N 0 0 173.157 0.409 10 10 ACCERN OC1CNc2ccccc2NC1 196643385 572621588 /nfs/dbraw/zinc/62/15/88/572621588.db2.gz ZNNLPCYZFQMXKK-UHFFFAOYSA-N 0 0 164.208 0.885 10 10 ACCERN CO[C@@H](CN=[N+]=[N-])c1cn[nH]n1 238380970 572650575 /nfs/dbraw/zinc/65/05/75/572650575.db2.gz QVMOWQGNCAQTCT-YFKPBYRVSA-N 0 0 168.160 0.803 10 10 ACCERN COC(=O)[C@@](C)(N=[N+]=[N-])C(C)=O 238384295 572665214 /nfs/dbraw/zinc/66/52/14/572665214.db2.gz KKTPAZYCJNHBLC-LURJTMIESA-N 0 0 171.156 0.817 10 10 ACCERN O=C1CCc2c(cc(O)c(O)c2O)C1 714121215 572665649 /nfs/dbraw/zinc/66/56/49/572665649.db2.gz OMLIJQMICHJNPW-UHFFFAOYSA-N 0 0 194.186 0.861 10 10 ACCERN O=C1CC[C@H]([C@H]2CCC[C@H]2O)C1=O 307689854 572668772 /nfs/dbraw/zinc/66/87/72/572668772.db2.gz NUEWJTOPYQCLOJ-BWZBUEFSSA-N 0 0 182.219 0.696 10 10 ACCERN C[C@@H](N=[N+]=[N-])C(=O)NC(=O)CN=[N+]=[N-] 238408850 572685517 /nfs/dbraw/zinc/68/55/17/572685517.db2.gz ZZKMZLHYKPKZFQ-GSVOUGTGSA-N 0 0 197.158 0.638 10 10 ACCERN C[C@@H](C(N)=O)c1ccc(O)c(O)c1 79315416 572691198 /nfs/dbraw/zinc/69/11/98/572691198.db2.gz KMDJMBYENOYYCY-RXMQYKEDSA-N 0 0 181.191 0.687 10 10 ACCERN Nc1ccccc1N[C@@H]1COC[C@@H]1O 306500135 572698018 /nfs/dbraw/zinc/69/80/18/572698018.db2.gz MKUQBKRPVKDUEA-ZJUUUORDSA-N 0 0 194.234 0.440 10 10 ACCERN [NH3+][C@H](CO)c1ccc2ocnc2c1[O-] 214761012 572701944 /nfs/dbraw/zinc/70/19/44/572701944.db2.gz GPXAZXLRIAYMNT-ZCFIWIBFSA-N 0 0 194.190 0.526 10 10 ACCERN O=C([O-])C[NH2+]Cc1cc(F)ccc1O 236433044 572702208 /nfs/dbraw/zinc/70/22/08/572702208.db2.gz LVASBXYXZABDOG-UHFFFAOYSA-N 0 0 199.181 0.706 10 10 ACCERN [NH3+][C@@H](CO)c1ccc2ncoc2c1[O-] 214761179 572702948 /nfs/dbraw/zinc/70/29/48/572702948.db2.gz ZGOITLGSCQZFMJ-LURJTMIESA-N 0 0 194.190 0.526 10 10 ACCERN [NH3+][C@@H](CO)c1ccc2ocnc2c1[O-] 214761061 572703535 /nfs/dbraw/zinc/70/35/35/572703535.db2.gz GPXAZXLRIAYMNT-LURJTMIESA-N 0 0 194.190 0.526 10 10 ACCERN [NH3+][C@H](CO)c1ccc2ncoc2c1[O-] 214761125 572703976 /nfs/dbraw/zinc/70/39/76/572703976.db2.gz ZGOITLGSCQZFMJ-ZCFIWIBFSA-N 0 0 194.190 0.526 10 10 ACCERN Cc1n[nH]cc1C(=O)NCCN=[N+]=[N-] 70706131 572728377 /nfs/dbraw/zinc/72/83/77/572728377.db2.gz DSXIKVPKXTWAGU-UHFFFAOYSA-N 0 0 194.198 0.758 10 10 ACCERN CON=Nc1c[nH]c(=O)[nH]c1=O 307888681 572733730 /nfs/dbraw/zinc/73/37/30/572733730.db2.gz FEPCGLNPALWQAA-UHFFFAOYSA-N 0 0 170.128 0.533 10 10 ACCERN [N-]=[N+]=N[C@H]1C=C[C@@H](N=[N+]=[N-])[C@@H](O)[C@H]1O 196665846 572735509 /nfs/dbraw/zinc/73/55/09/572735509.db2.gz VYVHFQKYMBMIKC-FBXFSONDSA-N 0 0 196.170 0.636 10 10 ACCERN CC1(O)C(=O)c2ccccc2C1=O 196673562 572735789 /nfs/dbraw/zinc/73/57/89/572735789.db2.gz SLKRZZIFAQCCRB-UHFFFAOYSA-N 0 0 176.171 0.817 10 10 ACCERN Nc1nonc1N=Nc1nonc1N 254487025 572739037 /nfs/dbraw/zinc/73/90/37/572739037.db2.gz YBRXRTHOHUWQLL-UHFFFAOYSA-N 0 0 196.130 0.032 10 10 ACCERN COc1ncccc1N=NN(C)CO 255996037 572751268 /nfs/dbraw/zinc/75/12/68/572751268.db2.gz QAJWVZJJYFVSHG-UHFFFAOYSA-N 0 0 196.210 0.971 10 10 ACCERN CCNC(=O)N=NC(=O)NCC 307912276 572764258 /nfs/dbraw/zinc/76/42/58/572764258.db2.gz KJYBTEVAAPVTEM-UHFFFAOYSA-N 0 0 172.188 0.898 10 10 ACCERN [N-]=[N+]=NCC[NH2+][C@H](CN=[N+]=[N-])C(=O)[O-] 85622406 572773405 /nfs/dbraw/zinc/77/34/05/572773405.db2.gz OCWUVQHXYNOTLC-SCSAIBSYSA-N 0 0 199.174 0.650 10 10 ACCERN [N-]=[N+]=NCC[NH2+][C@@H](CN=[N+]=[N-])C(=O)[O-] 85622403 572776493 /nfs/dbraw/zinc/77/64/93/572776493.db2.gz OCWUVQHXYNOTLC-BYPYZUCNSA-N 0 0 199.174 0.650 10 10 ACCERN CN=NC(N)=S 307765938 572785611 /nfs/dbraw/zinc/78/56/11/572785611.db2.gz QVEVUCMKCZYYNN-UHFFFAOYSA-N 0 0 103.150 0.312 10 10 ACCERN Cc1ccc2c(c1O)[C@]([NH3+])(CO)CC2 713752119 572787095 /nfs/dbraw/zinc/78/70/95/572787095.db2.gz BDNZZKYXTCLTBE-LLVKDONJSA-N 0 0 193.246 0.793 10 10 ACCERN CCN=NCO 307765019 572786825 /nfs/dbraw/zinc/78/68/25/572786825.db2.gz OTALBKKZIYGVRF-UHFFFAOYSA-N 0 0 88.110 0.408 10 10 ACCERN Cc1cc(O)c2c(c1)CC[C@]2([NH3+])CO 713752090 572786880 /nfs/dbraw/zinc/78/68/80/572786880.db2.gz AJABIIWYZCCVQM-NSHDSACASA-N 0 0 193.246 0.793 10 10 ACCERN Cc1ccc2c(c1O)[C@@]([NH3+])(CO)CC2 713752120 572786934 /nfs/dbraw/zinc/78/69/34/572786934.db2.gz BDNZZKYXTCLTBE-NSHDSACASA-N 0 0 193.246 0.793 10 10 ACCERN Cc1cc(O)c2c(c1)CC[C@@]2([NH3+])CO 713752089 572787593 /nfs/dbraw/zinc/78/75/93/572787593.db2.gz AJABIIWYZCCVQM-LLVKDONJSA-N 0 0 193.246 0.793 10 10 ACCERN NOCCCOc1ccc(N)cc1 77252544 572792622 /nfs/dbraw/zinc/79/26/22/572792622.db2.gz MMLSBVHEKDWBEG-UHFFFAOYSA-N 0 0 182.223 0.928 10 10 ACCERN C[C@@]12CC[C@@H](C(=O)C1=O)[C@]2(C)CO 307711203 572800160 /nfs/dbraw/zinc/80/01/60/572800160.db2.gz SKJWUNZABOHDBN-QUNWWBBNSA-N 0 0 182.219 0.553 10 10 ACCERN COc1cc(C=O)c(C=O)c(O)c1O 196693505 572808382 /nfs/dbraw/zinc/80/83/82/572808382.db2.gz LPFVUUWMBZFFGG-UHFFFAOYSA-N 0 0 196.158 0.731 10 10 ACCERN CC(=O)C(=O)CSc1n[nH]c(C)n1 308139432 572812141 /nfs/dbraw/zinc/81/21/41/572812141.db2.gz HLGGLKDNDMGOPP-UHFFFAOYSA-N 0 0 199.235 0.363 10 10 ACCERN CC(=O)C(=O)CS[C@@H](C)C(C)=O 307946348 572814493 /nfs/dbraw/zinc/81/44/93/572814493.db2.gz JPPHNDNYGZTBAF-ZETCQYMHSA-N 0 0 188.248 0.855 10 10 ACCERN CC(=O)C(=O)CSC[C@@H](C)CO 307946329 572815717 /nfs/dbraw/zinc/81/57/17/572815717.db2.gz JOTUIDXDDOCJNR-LURJTMIESA-N 0 0 190.264 0.506 10 10 ACCERN CC(=O)C(=O)CS[C@H](C)C(C)=O 307946347 572816256 /nfs/dbraw/zinc/81/62/56/572816256.db2.gz JPPHNDNYGZTBAF-SSDOTTSWSA-N 0 0 188.248 0.855 10 10 ACCERN CC(=O)C(=O)CSC[C@H](C)CO 307946330 572816343 /nfs/dbraw/zinc/81/63/43/572816343.db2.gz JOTUIDXDDOCJNR-ZCFIWIBFSA-N 0 0 190.264 0.506 10 10 ACCERN [NH3+][C@]1(CO)CCc2ccc(F)c([O-])c21 713762218 572826684 /nfs/dbraw/zinc/82/66/84/572826684.db2.gz KOAVDUWEKCOWQS-JTQLQIEISA-N 0 0 197.209 0.624 10 10 ACCERN [NH3+][C@@]1(CO)CCc2ccc(F)c([O-])c21 713762222 572828625 /nfs/dbraw/zinc/82/86/25/572828625.db2.gz KOAVDUWEKCOWQS-SNVBAGLBSA-N 0 0 197.209 0.624 10 10 ACCERN NOCCOc1ccc(N)cc1 77252545 572837472 /nfs/dbraw/zinc/83/74/72/572837472.db2.gz KJUZGTTXXIIGLI-UHFFFAOYSA-N 0 0 168.196 0.538 10 10 ACCERN CC(=O)C(=O)CSc1nncn1C 308151823 572846587 /nfs/dbraw/zinc/84/65/87/572846587.db2.gz OVFNWQBJGJDPMK-UHFFFAOYSA-N 0 0 199.235 0.065 10 10 ACCERN CC(=O)C(=O)COC(=O)C(C)(C)C 308144922 572850486 /nfs/dbraw/zinc/85/04/86/572850486.db2.gz LDVSNYOZAUNPLC-UHFFFAOYSA-N 0 0 186.207 0.734 10 10 ACCERN COC(=O)C(C=O)CC(C)=O 118647812 572852717 /nfs/dbraw/zinc/85/27/17/572852717.db2.gz VOUSUSQFFLMQAC-GQCTYLIASA-N 0 0 158.153 0.580 10 10 ACCERN CCOC(=O)C(=CO)n1cncn1 308147659 572855564 /nfs/dbraw/zinc/85/55/64/572855564.db2.gz DRXKZGGHLALNNZ-ZZXKWVIFSA-N 0 0 183.167 0.198 10 10 ACCERN Nc1ccc(C[NH2+]CCC(=O)[O-])cc1 238589186 572857428 /nfs/dbraw/zinc/85/74/28/572857428.db2.gz LDLROAJRAXEUCM-UHFFFAOYSA-N 0 0 194.234 0.833 10 10 ACCERN Nc1ccc(C[NH2+]CC(=O)[O-])cc1 238589112 572859267 /nfs/dbraw/zinc/85/92/67/572859267.db2.gz PPWRGIZMGQQQAT-UHFFFAOYSA-N 0 0 180.207 0.443 10 10 ACCERN CC(=O)C(=O)Cc1ccco1 71611283 572860272 /nfs/dbraw/zinc/86/02/72/572860272.db2.gz MEMAJIPWADYTCL-UHFFFAOYSA-N 0 0 152.149 0.980 10 10 ACCERN CC(=O)Nc1cc(O)c(O)c(C=O)c1 214782827 572876043 /nfs/dbraw/zinc/87/60/43/572876043.db2.gz QRARXJGQDVWFJR-UHFFFAOYSA-N 0 0 195.174 0.869 10 10 ACCERN COC(=O)[C@H](N=[N+]=[N-])C(C)=O 196706717 572923001 /nfs/dbraw/zinc/92/30/01/572923001.db2.gz XPSVIOHYFOCXFE-SCSAIBSYSA-N 0 0 157.129 0.427 10 10 ACCERN COC(=O)[C@@H](N=[N+]=[N-])C(C)=O 196706706 572923270 /nfs/dbraw/zinc/92/32/70/572923270.db2.gz XPSVIOHYFOCXFE-BYPYZUCNSA-N 0 0 157.129 0.427 10 10 ACCERN COc1ccc2c(c1O)[C@H]([NH3+])CO2 713778431 572927410 /nfs/dbraw/zinc/92/74/10/572927410.db2.gz AGTNAKLZEGRDIR-RXMQYKEDSA-N 0 0 181.191 0.793 10 10 ACCERN COc1ccc2c(c1O)[C@@H]([NH3+])CO2 713778435 572928201 /nfs/dbraw/zinc/92/82/01/572928201.db2.gz AGTNAKLZEGRDIR-YFKPBYRVSA-N 0 0 181.191 0.793 10 10 ACCERN CC(=O)N[C@@H](C(=O)C(C)=O)C(C)(C)C 238106344 572934208 /nfs/dbraw/zinc/93/42/08/572934208.db2.gz YZIDWIQNUAKPKF-VIFPVBQESA-N 0 0 199.250 0.695 10 10 ACCERN Nc1ccc(C[C@@H](C[NH3+])C(=O)[O-])cc1 76137297 572947257 /nfs/dbraw/zinc/94/72/57/572947257.db2.gz ZEVQFNZQFRSJMF-QMMMGPOBSA-N 0 0 194.234 0.471 10 10 ACCERN Nc1ccc(C[C@H](C[NH3+])C(=O)[O-])cc1 76137298 572947851 /nfs/dbraw/zinc/94/78/51/572947851.db2.gz ZEVQFNZQFRSJMF-MRVPVSSYSA-N 0 0 194.234 0.471 10 10 ACCERN CC(=O)OCCCC(=O)C(C)=O 238143677 572950938 /nfs/dbraw/zinc/95/09/38/572950938.db2.gz RQOSYTCGTHGYEE-UHFFFAOYSA-N 0 0 172.180 0.488 10 10 ACCERN C[NH2+][C@H](Cc1ccc(N)cc1)C(=O)[O-] 76169701 572950993 /nfs/dbraw/zinc/95/09/93/572950993.db2.gz AKIXKOYCQUTAPE-SECBINFHSA-N 0 0 194.234 0.484 10 10 ACCERN C[NH2+][C@@H](Cc1ccc(N)cc1)C(=O)[O-] 76169699 572951486 /nfs/dbraw/zinc/95/14/86/572951486.db2.gz AKIXKOYCQUTAPE-VIFPVBQESA-N 0 0 194.234 0.484 10 10 ACCERN CN(C)c1ccc(N)c(OCCO)c1 86551169 572961055 /nfs/dbraw/zinc/96/10/55/572961055.db2.gz RXYGIEIBYOLMLJ-UHFFFAOYSA-N 0 0 196.250 0.706 10 10 ACCERN CC(C)C(=O)C(=O)C(C)(C)CO 238186156 572972318 /nfs/dbraw/zinc/97/23/18/572972318.db2.gz AFGMAUPZCNJARB-UHFFFAOYSA-N 0 0 172.224 0.799 10 10 ACCERN [NH3+][C@@]1(CO)CCc2cc(F)cc([O-])c21 713808700 572973875 /nfs/dbraw/zinc/97/38/75/572973875.db2.gz VORDCOOKBUMVOV-SNVBAGLBSA-N 0 0 197.209 0.624 10 10 ACCERN [NH3+][C@]1(CO)CCc2cc(F)cc([O-])c21 713808698 572974096 /nfs/dbraw/zinc/97/40/96/572974096.db2.gz VORDCOOKBUMVOV-JTQLQIEISA-N 0 0 197.209 0.624 10 10 ACCERN CCC(=O)C(=O)[C@H](C)COC 238189362 572977589 /nfs/dbraw/zinc/97/75/89/572977589.db2.gz VGJBHTFHMHQCSH-ZCFIWIBFSA-N 0 0 158.197 0.817 10 10 ACCERN CCC(=O)C(=O)[C@@H](C)COC 238189287 572978033 /nfs/dbraw/zinc/97/80/33/572978033.db2.gz VGJBHTFHMHQCSH-LURJTMIESA-N 0 0 158.197 0.817 10 10 ACCERN C[NH2+][C@H](CO)c1cc(F)ccc1O 104525101 572996838 /nfs/dbraw/zinc/99/68/38/572996838.db2.gz YOJKEEWDWPDXKY-MRVPVSSYSA-N 0 0 185.198 0.784 10 10 ACCERN C[NH2+][C@H](CO)c1ccc(C)cc1O 104525090 572996966 /nfs/dbraw/zinc/99/69/66/572996966.db2.gz XGOGXHUUTCNFKW-SECBINFHSA-N 0 0 181.235 0.953 10 10 ACCERN O=[N+]([O-])c1c(CO)ccc(O)c1[O-] 104529086 572997796 /nfs/dbraw/zinc/99/77/96/572997796.db2.gz OLAYODWDHPTDGW-UHFFFAOYSA-N 0 0 185.135 0.498 10 10 in-vitro ACCERN Cc1cc(CCON)cc(O)c1O 258214288 573006873 /nfs/dbraw/zinc/00/68/73/573006873.db2.gz ZSBAZNXNWFBTGL-UHFFFAOYSA-N 0 0 183.207 0.839 10 10 ACCERN Cc1c(N=N)[nH]c(=O)[nH]c1=O 113547983 573010614 /nfs/dbraw/zinc/01/06/14/573010614.db2.gz WFUHGIROSHJMKS-UHFFFAOYSA-N 0 0 154.129 0.034 10 10 ACCERN CNC(=O)c1ccc(O)c(O)c1 113590188 573018359 /nfs/dbraw/zinc/01/83/59/573018359.db2.gz NMBYVXHSIULPLO-UHFFFAOYSA-N 0 0 167.164 0.457 10 10 ACCERN COc1cc(O)c(O)c(O)c1OC 141808353 573032219 /nfs/dbraw/zinc/03/22/19/573032219.db2.gz ZPWGLQLUZCIZLI-UHFFFAOYSA-N 0 0 186.163 0.821 10 10 ACCERN Nc1ccc(O)c([C@H]([NH3+])C(=O)[O-])c1 104581957 573034356 /nfs/dbraw/zinc/03/43/56/573034356.db2.gz PTBKLOAXIKFRCL-ZETCQYMHSA-N 0 0 182.179 0.059 10 10 ACCERN Nc1ccc(O)c([C@@H]([NH3+])C(=O)[O-])c1 104581961 573035552 /nfs/dbraw/zinc/03/55/52/573035552.db2.gz PTBKLOAXIKFRCL-SSDOTTSWSA-N 0 0 182.179 0.059 10 10 ACCERN N=Nc1cc(N)[nH]c(=O)n1 104584952 573038188 /nfs/dbraw/zinc/03/81/88/573038188.db2.gz YAVLNKBJHBIPKZ-UHFFFAOYSA-N 0 0 139.118 0.015 10 10 ACCERN OCCn1cnc2cc(O)c(O)cc21 77019105 573044168 /nfs/dbraw/zinc/04/41/68/573044168.db2.gz NYVHEZDMFLAMBQ-UHFFFAOYSA-N 0 0 194.190 0.440 10 10 ACCERN [N-]=[N+]=N[C@H]1C[C@H](N=[N+]=[N-])[C@@H](O)[C@@H]1O 143903168 573064358 /nfs/dbraw/zinc/06/43/58/573064358.db2.gz LNONWVZLPFYVMS-QMKXCQHVSA-N 0 0 184.159 0.470 10 10 ACCERN S=Cc1ccncn1 141892300 573071198 /nfs/dbraw/zinc/07/11/98/573071198.db2.gz DUYQNXGUBUIEHQ-UHFFFAOYSA-N 0 0 124.168 0.824 10 10 ACCERN N#CNCN=N 104626816 573087571 /nfs/dbraw/zinc/08/75/71/573087571.db2.gz TUTJZRDAAGYEDK-UHFFFAOYSA-N 0 0 84.082 0.046 10 10 ACCERN CC(=O)C(=O)CN1CCCC1 114576318 573089949 /nfs/dbraw/zinc/08/99/49/573089949.db2.gz IYGIPNOLOVQSRI-UHFFFAOYSA-N 0 0 155.197 0.240 10 10 ACCERN N=Nc1nc[nH]c1C(N)=O 104637623 573101885 /nfs/dbraw/zinc/10/18/85/573101885.db2.gz IRJLFDHRTDDHFP-UHFFFAOYSA-N 0 0 139.118 0.171 10 10 ACCERN CC(=O)C(=O)C(=O)C(C)(C)C 222637961 573092069 /nfs/dbraw/zinc/09/20/69/573092069.db2.gz WLKXQAJVHYZZHI-UHFFFAOYSA-N 0 0 156.181 0.760 10 10 ACCERN COC(=O)/N=N/C(C)(C)N 104635861 573097185 /nfs/dbraw/zinc/09/71/85/573097185.db2.gz MYCYZJFHONNOMQ-BQYQJAHWSA-N 0 0 145.162 0.900 10 10 ACCERN CN(C)C(=O)/N=N/C(N)=O 104646355 573116103 /nfs/dbraw/zinc/11/61/03/573116103.db2.gz RYDQGTXFAHXOCP-VOTSOKGWSA-N 0 0 144.134 0.199 10 10 ACCERN Cc1ccc(CCON)c(O)c1O 257953896 573117418 /nfs/dbraw/zinc/11/74/18/573117418.db2.gz BEOTYWQNIIJOSR-UHFFFAOYSA-N 0 0 183.207 0.839 10 10 ACCERN CN1CCc2c1ccc(CNO)c2O 257947781 573119278 /nfs/dbraw/zinc/11/92/78/573119278.db2.gz APRLATWNBDFECZ-UHFFFAOYSA-N 0 0 194.234 0.863 10 10 ACCERN Cc1ccc(CCO)c(O)c1O 257947283 573119336 /nfs/dbraw/zinc/11/93/36/573119336.db2.gz FGMJPKGIDPOMHL-UHFFFAOYSA-N 0 0 168.192 0.941 10 10 ACCERN Cc1nc(N=NN(C)C)c(C(N)=O)[nH]1 308268211 573120319 /nfs/dbraw/zinc/12/03/19/573120319.db2.gz NAEMHUQJOGACLZ-UHFFFAOYSA-N 0 0 196.214 0.377 10 10 ACCERN Nc1ccc(N2CCOC(=O)C2)cc1 114808975 573125125 /nfs/dbraw/zinc/12/51/25/573125125.db2.gz MUPPVCHMRQPGFQ-UHFFFAOYSA-N 0 0 192.218 0.632 10 10 ACCERN CC1=C(N)CC(=O)NC1=O 104653421 573128940 /nfs/dbraw/zinc/12/89/40/573128940.db2.gz CJHHDIYRBMKKKO-UHFFFAOYSA-N 0 0 140.142 0.383 10 10 ACCERN CCSCC(=O)C(C)=O 238281517 573129579 /nfs/dbraw/zinc/12/95/79/573129579.db2.gz JEOIZOIRFRGYEX-UHFFFAOYSA-N 0 0 146.211 0.898 10 10 ACCERN OCCc1ccc(O)c(O)c1F 257950308 573129661 /nfs/dbraw/zinc/12/96/61/573129661.db2.gz FQHRIKWWMVQTAO-UHFFFAOYSA-N 0 0 172.155 0.772 10 10 ACCERN CONCc1c(O)ccc2c1OCO2 257951753 573133868 /nfs/dbraw/zinc/13/38/68/573133868.db2.gz BAOPZVFVSSOUMQ-UHFFFAOYSA-N 0 0 197.190 0.772 10 10 ACCERN [NH3+][C@H]1CCOc2cc(O)c(O)cc21 104660960 573138011 /nfs/dbraw/zinc/13/80/11/573138011.db2.gz OSCIPJZEYNVYGQ-LURJTMIESA-N 0 0 181.191 0.880 10 10 ACCERN [NH3+][C@H]1CCOc2c1ccc(O)c2O 104660954 573138849 /nfs/dbraw/zinc/13/88/49/573138849.db2.gz MLWBPADFLWPPLQ-LURJTMIESA-N 0 0 181.191 0.880 10 10 ACCERN CCOC(=O)C(=O)C=S(C)C 238289361 573142506 /nfs/dbraw/zinc/14/25/06/573142506.db2.gz BCPKWHQUPJGIMO-UHFFFAOYSA-N 0 0 176.237 0.449 10 10 ACCERN CCOC(=O)C(=S)C(C)=O 238293126 573155732 /nfs/dbraw/zinc/15/57/32/573155732.db2.gz XNHWPHXPHSBYMY-UHFFFAOYSA-N 0 0 160.194 0.508 10 10 ACCERN CN(C(N)=S)c1ccc(N)cc1 238294158 573156271 /nfs/dbraw/zinc/15/62/71/573156271.db2.gz KKLXITJPTQWIEF-UHFFFAOYSA-N 0 0 181.264 0.949 10 10 ACCERN C[C@@]([NH3+])(C(=O)[O-])c1ccccc1O 104670307 573160580 /nfs/dbraw/zinc/16/05/80/573160580.db2.gz DLNZMVLBTGOBCW-VIFPVBQESA-N 0 0 181.191 0.651 10 10 ACCERN CC(=O)[C@@H](N)c1ccc(O)c(O)c1 104674378 573165032 /nfs/dbraw/zinc/16/50/32/573165032.db2.gz ZHOWXFNZOCWEIY-SECBINFHSA-N 0 0 181.191 0.687 10 10 ACCERN Oc1ccccc1[C@@H]1CCNN1 258563952 573166283 /nfs/dbraw/zinc/16/62/83/573166283.db2.gz QVQKOIFSKXWQQM-QMMMGPOBSA-N 0 0 164.208 0.931 10 10 ACCERN CC(=O)[C@H](N)c1ccc(O)c(O)c1 104674376 573166953 /nfs/dbraw/zinc/16/69/53/573166953.db2.gz ZHOWXFNZOCWEIY-VIFPVBQESA-N 0 0 181.191 0.687 10 10 ACCERN Oc1ccccc1[C@H]1CCNN1 258563950 573169306 /nfs/dbraw/zinc/16/93/06/573169306.db2.gz QVQKOIFSKXWQQM-MRVPVSSYSA-N 0 0 164.208 0.931 10 10 ACCERN [NH3+][C@@H]1COc2cc(C(=O)[O-])cc(O)c21 104678992 573171313 /nfs/dbraw/zinc/17/13/13/573171313.db2.gz YWOFZKKVBWJVTI-RXMQYKEDSA-N 0 0 195.174 0.483 10 10 ACCERN C[C@@H]1C[C@@H](C)C(=O)C(=O)C1=O 115259283 573174135 /nfs/dbraw/zinc/17/41/35/573174135.db2.gz PAVQFHOOCHTWAJ-RFZPGFLSSA-N 0 0 154.165 0.370 10 10 ACCERN [NH3+][C@]1(C(=O)[O-])CCc2cccc(O)c21 104678693 573174442 /nfs/dbraw/zinc/17/44/42/573174442.db2.gz CIQUKSYUQKAJLR-SNVBAGLBSA-N 0 0 193.202 0.577 10 10 ACCERN [NH3+][C@H]1COc2cc(C(=O)[O-])cc(O)c21 104678329 573174626 /nfs/dbraw/zinc/17/46/26/573174626.db2.gz YWOFZKKVBWJVTI-YFKPBYRVSA-N 0 0 195.174 0.483 10 10 ACCERN C[C@H]1C[C@@H](C)C(=O)C(=O)C1=O 115259285 573175027 /nfs/dbraw/zinc/17/50/27/573175027.db2.gz PAVQFHOOCHTWAJ-SYDPRGILSA-N 0 0 154.165 0.370 10 10 ACCERN C[C@H]1C[C@H](C)C(=O)C(=O)C1=O 115259287 573175870 /nfs/dbraw/zinc/17/58/70/573175870.db2.gz PAVQFHOOCHTWAJ-WHFBIAKZSA-N 0 0 154.165 0.370 10 10 ACCERN O=C1Cc2c(ccc(O)c2O)N1 257959806 573177149 /nfs/dbraw/zinc/17/71/49/573177149.db2.gz UDZFJZCXOQRPOG-UHFFFAOYSA-N 0 0 165.148 0.592 10 10 ACCERN Cc1cc(CON)cc(O)c1O 257959960 573178280 /nfs/dbraw/zinc/17/82/80/573178280.db2.gz GSVMQZUOPWPKRZ-UHFFFAOYSA-N 0 0 169.180 0.797 10 10 ACCERN Cc1cc(CNO)cc(O)c1O 257961554 573181331 /nfs/dbraw/zinc/18/13/31/573181331.db2.gz GYHWBEQUGODJJE-UHFFFAOYSA-N 0 0 169.180 0.885 10 10 ACCERN Cc1c(C)c(CO)c(O)c(O)c1CO 222643727 573184871 /nfs/dbraw/zinc/18/48/71/573184871.db2.gz XNVUSYPSRRSQKQ-UHFFFAOYSA-N 0 0 198.218 0.699 10 10 ACCERN CC(C)C(=O)C(=O)[C@H](O)C(C)C 78318238 573186431 /nfs/dbraw/zinc/18/64/31/573186431.db2.gz FASMBKXNOGTYOM-SSDOTTSWSA-N 0 0 172.224 0.798 10 10 ACCERN CN(C)N=Nc1nc[n-]c1C(N)=[NH2+] 238306368 573188022 /nfs/dbraw/zinc/18/80/22/573188022.db2.gz IMRWJWMABDUNED-VAWYXSNFSA-N 0 0 181.203 0.254 10 10 ACCERN ONCc1cc(O)c(O)c(F)c1 257963132 573190537 /nfs/dbraw/zinc/19/05/37/573190537.db2.gz HDCMFYGPHBCIAC-UHFFFAOYSA-N 0 0 173.143 0.716 10 10 ACCERN O=c1nccc(C=S)[nH]1 104693982 573194716 /nfs/dbraw/zinc/19/47/16/573194716.db2.gz MKBQLPHDPFEVNF-UHFFFAOYSA-N 0 0 140.167 0.118 10 10 ACCERN CC[C@@]([NH3+])(O)c1cc(C=O)ccc1[O-] 238302795 573197067 /nfs/dbraw/zinc/19/70/67/573197067.db2.gz XDPBSVLLQWGDOM-SNVBAGLBSA-N 0 0 195.218 0.719 10 10 ACCERN C/N=N/C(C)(C)C(=O)NC 104698927 573198414 /nfs/dbraw/zinc/19/84/14/573198414.db2.gz DFPQSBCFNOEWEV-CMDGGOBGSA-N 0 0 143.190 0.593 10 10 ACCERN NCC(=O)c1c(F)ccc(O)c1O 257969010 573203735 /nfs/dbraw/zinc/20/37/35/573203735.db2.gz CQBAMUAJDXKDOH-UHFFFAOYSA-N 0 0 185.154 0.378 10 10 ACCERN CN1C(=O)Cc2c1ccc(O)c2O 257971188 573210388 /nfs/dbraw/zinc/21/03/88/573210388.db2.gz VRDPINKTMCWQLW-UHFFFAOYSA-N 0 0 179.175 0.617 10 10 ACCERN Cc1ccc(CON)c(O)c1O 257971416 573210401 /nfs/dbraw/zinc/21/04/01/573210401.db2.gz IIWUUOVOKLKMTI-UHFFFAOYSA-N 0 0 169.180 0.797 10 10 ACCERN ONCc1cc(O)c(F)cc1O 257974497 573215656 /nfs/dbraw/zinc/21/56/56/573215656.db2.gz IUUHWVXPUGZTCO-UHFFFAOYSA-N 0 0 173.143 0.716 10 10 ACCERN COC(=O)c1c(C)cc(O)c(O)c1O 238320912 573224545 /nfs/dbraw/zinc/22/45/45/573224545.db2.gz HXFDPVWYULEDDI-UHFFFAOYSA-N 0 0 198.174 0.898 10 10 ACCERN CCO[C@@H]1C(=O)C(=O)[C@H]1C 223960191 573254692 /nfs/dbraw/zinc/25/46/92/573254692.db2.gz IVPRHBYRJLOJOL-FBCQKBJTSA-N 0 0 142.154 0.179 10 10 ACCERN COC[C@H](O)c1ccc(O)c(O)c1 223947340 573261860 /nfs/dbraw/zinc/26/18/60/573261860.db2.gz NLOHKQFSSHJCCN-VIFPVBQESA-N 0 0 184.191 0.778 10 10 ACCERN COc1cc(O)c(O)c(CO)c1F 257984876 573263789 /nfs/dbraw/zinc/26/37/89/573263789.db2.gz FCBHXKMIOCXUET-UHFFFAOYSA-N 0 0 188.154 0.738 10 10 ACCERN Nc1n[nH]c(-c2ccc(O)c(O)c2)n1 142356819 573264536 /nfs/dbraw/zinc/26/45/36/573264536.db2.gz IBTDKDMVWMACPF-UHFFFAOYSA-N 0 0 192.178 0.465 10 10 ACCERN CC=C1SC(N)=NC1=O 211214468 573264625 /nfs/dbraw/zinc/26/46/25/573264625.db2.gz RVPFILGORFXRNA-NSCUHMNNSA-N 0 0 142.183 0.478 10 10 ACCERN NCC(=O)Oc1ccc(N)cc1 142397976 573267366 /nfs/dbraw/zinc/26/73/66/573267366.db2.gz RJMZURMQHXPYTA-UHFFFAOYSA-N 0 0 166.180 0.133 10 10 ACCERN CN1CCC(C=O)C1=O 238330343 573279599 /nfs/dbraw/zinc/27/95/99/573279599.db2.gz WSPJAQMCVOGGJK-SNAWJCMRSA-N 0 0 127.143 0.290 10 10 ACCERN COc1ccc(CNCNN)cc1C 259066185 573282142 /nfs/dbraw/zinc/28/21/42/573282142.db2.gz LHTTVAOOVSSAMJ-UHFFFAOYSA-N 0 0 195.266 0.514 10 10 ACCERN CNc1c(O)c(O)c(O)c(O)c1O 238324555 573285846 /nfs/dbraw/zinc/28/58/46/573285846.db2.gz GPPKILBPMFTNIE-UHFFFAOYSA-N 0 0 187.151 0.256 10 10 ACCERN CCO[C@@H]1C(=O)C(=O)[C@@H]1C 223960270 573293210 /nfs/dbraw/zinc/29/32/10/573293210.db2.gz IVPRHBYRJLOJOL-FFWSUHOLSA-N 0 0 142.154 0.179 10 10 ACCERN NC=C1C=COC1=S 223001049 573297501 /nfs/dbraw/zinc/29/75/01/573297501.db2.gz KIVOIEYEYZMADU-ARJAWSKDSA-N 0 0 127.168 0.700 10 10 ACCERN C[C@@H](O)[C@H](O)CNc1ccc(N)cc1 717341899 573301578 /nfs/dbraw/zinc/30/15/78/573301578.db2.gz AMCFBLDEDXJWQA-GMSGAONNSA-N 0 0 196.250 0.422 10 10 ACCERN C[C@@H](O)[C@@H](O)CNc1ccc(N)cc1 717341901 573305141 /nfs/dbraw/zinc/30/51/41/573305141.db2.gz AMCFBLDEDXJWQA-XCBNKYQSSA-N 0 0 196.250 0.422 10 10 ACCERN CC(=O)C(=O)COC(=O)C1(C)CC1 308347122 573320243 /nfs/dbraw/zinc/32/02/43/573320243.db2.gz VZJRHKUYDNRNKL-UHFFFAOYSA-N 0 0 184.191 0.488 10 10 ACCERN CC/N=N/CO 143620429 573330604 /nfs/dbraw/zinc/33/06/04/573330604.db2.gz OTALBKKZIYGVRF-SNAWJCMRSA-N 0 0 88.110 0.408 10 10 ACCERN COC(=O)C(=O)Nc1ccc(N)cc1 238358439 573332210 /nfs/dbraw/zinc/33/22/10/573332210.db2.gz BARAMJGNPVCCNJ-UHFFFAOYSA-N 0 0 194.190 0.380 10 10 ACCERN Nc1ccc(Cc2n[nH]c(=O)o2)cc1 143499823 573332413 /nfs/dbraw/zinc/33/24/13/573332413.db2.gz HHISYLFIYJBGKC-UHFFFAOYSA-N 0 0 191.190 0.536 10 10 ACCERN CC1CC(=O)C(=O)C1 107114327 573344028 /nfs/dbraw/zinc/34/40/28/573344028.db2.gz WAYQDZIRAKTLSD-UHFFFAOYSA-N 0 0 112.128 0.555 10 10 ACCERN C[NH2+][C@H](CO)c1c(C)cccc1O 238356708 573344259 /nfs/dbraw/zinc/34/42/59/573344259.db2.gz JJHZXPGRXMTXKR-MRVPVSSYSA-N 0 0 181.235 0.953 10 10 ACCERN COC(=O)C(=O)C=S(C)C 238356514 573345205 /nfs/dbraw/zinc/34/52/05/573345205.db2.gz DUEZCGDQDRPWCW-UHFFFAOYSA-N 0 0 162.210 0.059 10 10 ACCERN CO[C@@H](C)C(=O)C(=O)C(C)C 238365896 573348723 /nfs/dbraw/zinc/34/87/23/573348723.db2.gz ODZXLPONBACACC-LURJTMIESA-N 0 0 158.197 0.816 10 10 ACCERN CO[C@@H](C(N)=O)c1ccc(O)c(O)c1 238365209 573348801 /nfs/dbraw/zinc/34/88/01/573348801.db2.gz XAYDBBBIGGLQRQ-MRVPVSSYSA-N 0 0 197.190 0.271 10 10 ACCERN CC(=O)C(=O)COC(=O)CC1CC1 308321596 573349337 /nfs/dbraw/zinc/34/93/37/573349337.db2.gz BLXPXEKOKNDAJB-UHFFFAOYSA-N 0 0 184.191 0.488 10 10 ACCERN CO[C@@H](C)C(=O)C(C)=O 238365940 573349819 /nfs/dbraw/zinc/34/98/19/573349819.db2.gz FAULUOKKBSLSJZ-YFKPBYRVSA-N 0 0 130.143 0.179 10 10 ACCERN ONCc1c(F)ccc(O)c1O 258010048 573355374 /nfs/dbraw/zinc/35/53/74/573355374.db2.gz MYXGGFZKPMIYAT-UHFFFAOYSA-N 0 0 173.143 0.716 10 10 ACCERN OC(C=S)C=S 117669803 573356862 /nfs/dbraw/zinc/35/68/62/573356862.db2.gz BQISKEANKJYXFT-UHFFFAOYSA-N 0 0 120.198 0.347 10 10 ACCERN N#[N+]C1=C2C=C(F)CC=C2[N-]C1=O 117653959 573360104 /nfs/dbraw/zinc/36/01/04/573360104.db2.gz YRPFQVYBQRBZCM-UHFFFAOYSA-N 0 0 177.138 0.797 10 10 ACCERN ONCc1cc2c(cc1O)OCCO2 258008747 573367965 /nfs/dbraw/zinc/36/79/65/573367965.db2.gz HFADGZKCLRKYEH-UHFFFAOYSA-N 0 0 197.190 0.642 10 10 ACCERN CO[C@H]1NC(=O)C=C1N=[N+]=[N-] 238370318 573367984 /nfs/dbraw/zinc/36/79/84/573367984.db2.gz VMZIEDWGSTWVDX-RXMQYKEDSA-N 0 0 154.129 0.283 10 10 ACCERN C[NH2+][C@@H](CO)c1cccc([S-])c1O 238371845 573375818 /nfs/dbraw/zinc/37/58/18/573375818.db2.gz BTWCTDDMLALEMQ-ZETCQYMHSA-N 0 0 199.275 0.934 10 10 ACCERN COc1cccc(CNC=O)c1O 238370955 573372397 /nfs/dbraw/zinc/37/23/97/573372397.db2.gz ASUNVPOLXALBFW-UHFFFAOYSA-N 0 0 181.191 0.647 10 10 ACCERN CONCc1c(O)cccc1O 258015682 573374668 /nfs/dbraw/zinc/37/46/68/573374668.db2.gz NKTWNGJPMISJAU-UHFFFAOYSA-N 0 0 169.180 0.749 10 10 ACCERN CO[C@H]1C(=O)N[C@H]1c1ccccc1O 238372450 573378015 /nfs/dbraw/zinc/37/80/15/573378015.db2.gz CSROBUYTJLUILN-DTWKUNHWSA-N 0 0 193.202 0.578 10 10 ACCERN COC(=O)c1cc(O)c(O)cc1OC 238372405 573378258 /nfs/dbraw/zinc/37/82/58/573378258.db2.gz IBNPUZYRTJYLDC-UHFFFAOYSA-N 0 0 198.174 0.893 10 10 ACCERN COC[C@@H]([NH3+])c1cc([O-])[nH]c(=O)c1 238377575 573388323 /nfs/dbraw/zinc/38/83/23/573388323.db2.gz RVJAKMLGNATDOO-ZCFIWIBFSA-N 0 0 184.195 0.139 10 10 ACCERN O=C1CCN[C@H]1c1ccccc1O 107165488 573393226 /nfs/dbraw/zinc/39/32/26/573393226.db2.gz JWVYHHFLUPWMJE-JTQLQIEISA-N 0 0 177.203 0.996 10 10 ACCERN OCCc1ccc(F)c(O)c1O 258020205 573394433 /nfs/dbraw/zinc/39/44/33/573394433.db2.gz NZWSBJBFPRXUJX-UHFFFAOYSA-N 0 0 172.155 0.772 10 10 ACCERN Cc1c(O)cc(O)c(O)c1O 118329594 573395767 /nfs/dbraw/zinc/39/57/67/573395767.db2.gz BXZMYXFIMCKTTQ-UHFFFAOYSA-N 0 0 156.137 0.817 10 10 ACCERN CO[C@@]1(C)O[C@H](O)C=C1C 238380941 573407271 /nfs/dbraw/zinc/40/72/71/573407271.db2.gz CHTKEPNAVQILCA-BQBZGAKWSA-N 0 0 144.170 0.644 10 10 ACCERN CO[C@]1(C)C=C[C@@H](O)O1 238380924 573407506 /nfs/dbraw/zinc/40/75/06/573407506.db2.gz UBRPIPBKTVLSKP-WDSKDSINSA-N 0 0 130.143 0.254 10 10 ACCERN CO[C@@]1(C)O[C@@H](O)C=C1C 238380815 573408284 /nfs/dbraw/zinc/40/82/84/573408284.db2.gz CHTKEPNAVQILCA-RQJHMYQMSA-N 0 0 144.170 0.644 10 10 ACCERN COc1ccc(O)c2c1OC[C@@H]2[NH3+] 238381405 573411734 /nfs/dbraw/zinc/41/17/34/573411734.db2.gz LVHRXIVNFXQQTO-YFKPBYRVSA-N 0 0 181.191 0.793 10 10 ACCERN CC1(C)CC(=O)C(=O)C1 118641592 573414500 /nfs/dbraw/zinc/41/45/00/573414500.db2.gz PSGKTTJGRIVWRN-UHFFFAOYSA-N 0 0 126.155 0.945 10 10 ACCERN [NH3+]C[C@@H](C(=O)[O-])c1cccc(O)c1O 258024803 573421186 /nfs/dbraw/zinc/42/11/86/573421186.db2.gz IPGDMFFIXWBLSO-ZCFIWIBFSA-N 0 0 197.190 0.225 10 10 ACCERN CO[C@H](C(N)=O)c1cccc(O)c1O 238391806 573426062 /nfs/dbraw/zinc/42/60/62/573426062.db2.gz RKUWRCMWEHAQJO-QMMMGPOBSA-N 0 0 197.190 0.271 10 10 ACCERN COc1cc(O)c(OC)c(O)c1O 238392970 573428256 /nfs/dbraw/zinc/42/82/56/573428256.db2.gz AFSRELOTSNQPQG-UHFFFAOYSA-N 0 0 186.163 0.821 10 10 ACCERN CO[C@H](C)C(=O)C(C)=O 238392217 573429026 /nfs/dbraw/zinc/42/90/26/573429026.db2.gz FAULUOKKBSLSJZ-RXMQYKEDSA-N 0 0 130.143 0.179 10 10 ACCERN C[C@@H]1CNC(=O)N[C@]1(C)N=[N+]=[N-] 238394211 573431747 /nfs/dbraw/zinc/43/17/47/573431747.db2.gz JHTNZPRINPVYKI-INEUFUBQSA-N 0 0 169.188 0.962 10 10 ACCERN C[C@@H]1CNC(=S)N[C@@H]1N=[N+]=[N-] 238394935 573432767 /nfs/dbraw/zinc/43/27/67/573432767.db2.gz UZRLQYIJDLEYHF-QWWZWVQMSA-N 0 0 171.229 0.737 10 10 ACCERN C[C@@H]1CNC(=S)N[C@H]1N=[N+]=[N-] 238395001 573435161 /nfs/dbraw/zinc/43/51/61/573435161.db2.gz UZRLQYIJDLEYHF-DMTCNVIQSA-N 0 0 171.229 0.737 10 10 ACCERN C[C@@H]1CNC(=O)N[C@@]1(C)N=[N+]=[N-] 238394168 573435998 /nfs/dbraw/zinc/43/59/98/573435998.db2.gz JHTNZPRINPVYKI-XINAWCOVSA-N 0 0 169.188 0.962 10 10 ACCERN C[C@@H]([NH3+])c1cc(C(=O)[O-])c(O)cc1O 258021742 573436704 /nfs/dbraw/zinc/43/67/04/573436704.db2.gz IIBFYIBDIGBGRG-SCSAIBSYSA-N 0 0 197.190 0.816 10 10 ACCERN O=c1ccc2ccc(O)c(O)c2[nH]1 135735527 573436735 /nfs/dbraw/zinc/43/67/35/573436735.db2.gz XUAVKWHEBZJRBZ-UHFFFAOYSA-N 0 0 177.159 0.939 10 10 ACCERN CO[C@@H]1CC(C)(C)CC(=O)C1=O 238395221 573439029 /nfs/dbraw/zinc/43/90/29/573439029.db2.gz AFCWAQGHUKDYRW-SSDOTTSWSA-N 0 0 170.208 0.960 10 10 ACCERN O=c1[nH]c2cc(O)c(O)cc2[nH]1 142661331 573458968 /nfs/dbraw/zinc/45/89/68/573458968.db2.gz UGPAJONXSJEDAO-UHFFFAOYSA-N 0 0 166.136 0.267 10 10 ACCERN C[NH2+][C@@H](CO)c1c([O-])cccc1F 211790586 573462916 /nfs/dbraw/zinc/46/29/16/573462916.db2.gz UOVZVEZRALCVLU-ZETCQYMHSA-N 0 0 185.198 0.784 10 10 ACCERN O=C1CCNN1Cc1ccccc1O 257814783 573463428 /nfs/dbraw/zinc/46/34/28/573463428.db2.gz CSQCNVCLWRKLMH-UHFFFAOYSA-N 0 0 192.218 0.629 10 10 ACCERN COc1cc(O)c(CNO)cc1OC 258034658 573463938 /nfs/dbraw/zinc/46/39/38/573463938.db2.gz FPCCHKYDQHQZJP-UHFFFAOYSA-N 0 0 199.206 0.888 10 10 ACCERN C=S1(=O)C=C(SC)NC(=N)C1 238413825 573478767 /nfs/dbraw/zinc/47/87/67/573478767.db2.gz BJTTWVSXUUWRRW-LLVKDONJSA-N 0 0 190.293 0.236 10 10 ACCERN C[C@@]([NH3+])(C(=O)[O-])c1ccc(N)cc1O 238415449 573484917 /nfs/dbraw/zinc/48/49/17/573484917.db2.gz ARRUNEAIWWECRE-VIFPVBQESA-N 0 0 196.206 0.233 10 10 ACCERN C[C@@]([NH3+])(C(=O)[O-])c1ccc(O)cc1O 238415839 573485009 /nfs/dbraw/zinc/48/50/09/573485009.db2.gz QYYCMLKLEWQKJK-VIFPVBQESA-N 0 0 197.190 0.356 10 10 ACCERN Oc1ccc(CNC2COC2)cc1O 75122159 573487267 /nfs/dbraw/zinc/48/72/67/573487267.db2.gz BXTXHGFIVWHJJU-UHFFFAOYSA-N 0 0 195.218 0.586 10 10 ACCERN C[C@@]([NH3+])(C(=O)[O-])c1cccc(O)c1O 238416714 573488141 /nfs/dbraw/zinc/48/81/41/573488141.db2.gz JKNWTSGNEAXQNA-VIFPVBQESA-N 0 0 197.190 0.356 10 10 ACCERN COc1cc(F)cc([O-])c1C[NH3+] 258044440 573492850 /nfs/dbraw/zinc/49/28/50/573492850.db2.gz QMEIKGFNYUBQMM-UHFFFAOYSA-N 0 0 171.171 0.999 10 10 ACCERN CC(=S)[C@@H](C)[C@@H]([NH3+])C(=O)[O-] 238427684 573529133 /nfs/dbraw/zinc/52/91/33/573529133.db2.gz JCMOYRQFEJXVLJ-NQXXGFSBSA-N 0 0 161.226 0.424 10 10 ACCERN C[C@@H]1C[C@@H](N=[N+]=[N-])NC(=S)N1 238429021 573529867 /nfs/dbraw/zinc/52/98/67/573529867.db2.gz WQIRZDILQDECHG-QWWZWVQMSA-N 0 0 171.229 0.879 10 10 ACCERN COc1ccc(O)c(CNO)c1OC 258055547 573534892 /nfs/dbraw/zinc/53/48/92/573534892.db2.gz HCDZGYWHHKVQAS-UHFFFAOYSA-N 0 0 199.206 0.888 10 10 ACCERN Cc1cc(F)c(O)c([C@@H]([NH3+])C(=O)[O-])c1 107367410 573545526 /nfs/dbraw/zinc/54/55/26/573545526.db2.gz LVMBKRZNEDNIGC-SSDOTTSWSA-N 0 0 199.181 0.924 10 10 ACCERN Cc1cc(F)c(O)c([C@H]([NH3+])C(=O)[O-])c1 107367408 573549151 /nfs/dbraw/zinc/54/91/51/573549151.db2.gz LVMBKRZNEDNIGC-ZETCQYMHSA-N 0 0 199.181 0.924 10 10 ACCERN Cc1cc(F)cc([C@@H]([NH3+])C(=O)[O-])c1O 107367406 573549064 /nfs/dbraw/zinc/54/90/64/573549064.db2.gz DOCONIAAOBTJJE-SSDOTTSWSA-N 0 0 199.181 0.924 10 10 ACCERN O=CC1C(=O)N[C@@H]2c3nc[nH]c3C[C@@H]12 308627915 573551584 /nfs/dbraw/zinc/55/15/84/573551584.db2.gz PPKJWGAOEIEZPO-FMAYASMNSA-N 0 0 191.190 0.195 10 10 ACCERN C[C@@H]1C(=O)C(=O)[C@H]1C 197045607 573552705 /nfs/dbraw/zinc/55/27/05/573552705.db2.gz WXSDQSAVDKSELF-IMJSIDKUSA-N 0 0 112.128 0.410 10 10 ACCERN C[C@H]1C(=O)C(=O)[C@@H]1C 197045616 573553115 /nfs/dbraw/zinc/55/31/15/573553115.db2.gz WXSDQSAVDKSELF-QWWZWVQMSA-N 0 0 112.128 0.410 10 10 ACCERN O=C1NC[C@@H](c2cccc(F)c2O)N1 95690445 573554138 /nfs/dbraw/zinc/55/41/38/573554138.db2.gz NWSLHSBOVAMPGF-ZETCQYMHSA-N 0 0 196.181 0.885 10 10 ACCERN NC(=[NH2+])c1cccc(O)c1[O-] 145104865 573558452 /nfs/dbraw/zinc/55/84/52/573558452.db2.gz DXQAYKILNGQAEB-UHFFFAOYSA-N 0 0 152.153 0.382 10 10 ACCERN C[C@@]([NH3+])(CCO)c1ccc(N)cc1O 238432551 573564482 /nfs/dbraw/zinc/56/44/82/573564482.db2.gz YTDYTMUANFJBMX-SNVBAGLBSA-N 0 0 196.250 0.531 10 10 ACCERN COc1c(C=O)cc(C=O)c([O-])c1O 238432487 573566131 /nfs/dbraw/zinc/56/61/31/573566131.db2.gz YICHIJNMCFQVOT-UHFFFAOYSA-N 0 0 196.158 0.731 10 10 ACCERN Cc1ccc(CO)c(O)c1O 211919910 573570836 /nfs/dbraw/zinc/57/08/36/573570836.db2.gz WJXRNFSRXOWGCY-UHFFFAOYSA-N 0 0 154.165 0.899 10 10 ACCERN C[C@@]12CC[C@@H](C(=O)C1=O)[C@@]2(C)C(N)=O 238444410 573571487 /nfs/dbraw/zinc/57/14/87/573571487.db2.gz IKQRAYWIEIWOHM-DWFIKQFRSA-N 0 0 195.218 0.046 10 10 ACCERN Nc1nc(-c2ccc(O)c(O)c2)no1 236363124 573571502 /nfs/dbraw/zinc/57/15/02/573571502.db2.gz PYLLRKFTKQAUMF-UHFFFAOYSA-N 0 0 193.162 0.730 10 10 ACCERN C[C@@]([NH3+])(CCO)c1cccc(O)c1O 238433607 573572150 /nfs/dbraw/zinc/57/21/50/573572150.db2.gz ZEQDZDUYAJIXDO-SNVBAGLBSA-N 0 0 197.234 0.654 10 10 ACCERN O=S=C1C(=O)Nc2ccccc21 144362445 573579210 /nfs/dbraw/zinc/57/92/10/573579210.db2.gz LNHAXWDICDYTAQ-UHFFFAOYSA-N 0 0 179.200 0.372 10 10 ACCERN C[C@@]([NH3+])(CO)c1cc([S-])ccc1O 238440613 573582203 /nfs/dbraw/zinc/58/22/03/573582203.db2.gz HJKGUZNMAIZUSO-SECBINFHSA-N 0 0 199.275 0.847 10 10 ACCERN C[C@H]1C[C@H](N=[N+]=[N-])NC(=S)N1 238442304 573585378 /nfs/dbraw/zinc/58/53/78/573585378.db2.gz WQIRZDILQDECHG-IMJSIDKUSA-N 0 0 171.229 0.879 10 10 ACCERN O=CC1C(=O)N[C@@H]2c3cnoc3C[C@H]12 308631686 573593825 /nfs/dbraw/zinc/59/38/25/573593825.db2.gz VOECTDVXTSLEMB-ZFFRCMJTSA-N 0 0 192.174 0.460 10 10 ACCERN O=CC1C(=O)N[C@@H]2c3cnoc3C[C@@H]12 308631685 573593639 /nfs/dbraw/zinc/59/36/39/573593639.db2.gz VOECTDVXTSLEMB-SJWOEKEFSA-N 0 0 192.174 0.460 10 10 ACCERN O=CC1C(=O)N[C@@H]2c3nocc3C[C@@H]12 308632879 573595346 /nfs/dbraw/zinc/59/53/46/573595346.db2.gz WPHKJGOFCDRXKX-URFHTFBBSA-N 0 0 192.174 0.460 10 10 ACCERN C[C@@]([NH3+])(CO)c1cccc([S-])c1O 238446971 573606463 /nfs/dbraw/zinc/60/64/63/573606463.db2.gz VTNNGSXVLBOMAP-SECBINFHSA-N 0 0 199.275 0.847 10 10 ACCERN CN1CCc2cc(O)c(O)cc2C1=O 224409936 573619649 /nfs/dbraw/zinc/61/96/49/573619649.db2.gz NLANIRHHBOWKQZ-UHFFFAOYSA-N 0 0 193.202 0.726 10 10 ACCERN C[C@@H]1C[C@H](N=[N+]=[N-])NC(=S)N1 238453805 573626179 /nfs/dbraw/zinc/62/61/79/573626179.db2.gz WQIRZDILQDECHG-DMTCNVIQSA-N 0 0 171.229 0.879 10 10 ACCERN C[N@H+]1Cc2c(ccc(O)c2O)[C@@H](O)C1 75597653 573639351 /nfs/dbraw/zinc/63/93/51/573639351.db2.gz FWPICBDMGQLSKN-VIFPVBQESA-N 0 0 195.218 0.577 10 10 ACCERN CN(C)N=Nc1ccc[n+]([O-])c1 263596320 573642273 /nfs/dbraw/zinc/64/22/73/573642273.db2.gz FNEDMBHCKAZOTR-UHFFFAOYSA-N 0 0 166.184 0.880 10 10 ACCERN ONCc1ccc(O)c(O)c1 96862081 573649713 /nfs/dbraw/zinc/64/97/13/573649713.db2.gz DSQGWDQAIZDFMK-UHFFFAOYSA-N 0 0 155.153 0.577 10 10 ACCERN O=C1CN[C@@H](c2ccccc2O)C1 258838792 573651133 /nfs/dbraw/zinc/65/11/33/573651133.db2.gz JSWFUFMJKDLLSP-SECBINFHSA-N 0 0 177.203 0.996 10 10 ACCERN O=C1CN[C@H](c2ccccc2O)C1 258838795 573651215 /nfs/dbraw/zinc/65/12/15/573651215.db2.gz JSWFUFMJKDLLSP-VIFPVBQESA-N 0 0 177.203 0.996 10 10 ACCERN C[C@@]1(c2ccccc2O)CNC(=O)N1 257843204 573657964 /nfs/dbraw/zinc/65/79/64/573657964.db2.gz MVNLNYACSNVXDD-JTQLQIEISA-N 0 0 192.218 0.920 10 10 ACCERN NOCc1ccc(F)c(O)c1O 258084461 573660663 /nfs/dbraw/zinc/66/06/63/573660663.db2.gz VZXPUJMFFVMSON-UHFFFAOYSA-N 0 0 173.143 0.627 10 10 ACCERN C[C@]1(c2ccccc2O)CNC(=O)N1 257843206 573662077 /nfs/dbraw/zinc/66/20/77/573662077.db2.gz MVNLNYACSNVXDD-SNVBAGLBSA-N 0 0 192.218 0.920 10 10 ACCERN Nc1ccc(Cc2nc(N)no2)cc1 83812114 573662401 /nfs/dbraw/zinc/66/24/01/573662401.db2.gz OHBPQGMMASNHPK-UHFFFAOYSA-N 0 0 190.206 0.825 10 10 ACCERN NOCCc1ccc(O)c(O)c1F 258075672 573669978 /nfs/dbraw/zinc/66/99/78/573669978.db2.gz MPFVVQBBOKDHBY-UHFFFAOYSA-N 0 0 187.170 0.670 10 10 ACCERN CONCc1cccc(CO)c1O 258078164 573672754 /nfs/dbraw/zinc/67/27/54/573672754.db2.gz MVRHZNMRFATPCY-UHFFFAOYSA-N 0 0 183.207 0.536 10 10 ACCERN Cc1cc(O)c([C@H]([NH3+])CCO)cc1O 238475486 573672862 /nfs/dbraw/zinc/67/28/62/573672862.db2.gz HNOJRMAMJAXTHA-MRVPVSSYSA-N 0 0 197.234 0.788 10 10 ACCERN C[C@H]1CNC(=O)N[C@]1(C)N=[N+]=[N-] 238468044 573674357 /nfs/dbraw/zinc/67/43/57/573674357.db2.gz JHTNZPRINPVYKI-UJURSFKZSA-N 0 0 169.188 0.962 10 10 ACCERN C[C@H]1CNC(=S)N[C@H]1N=[N+]=[N-] 238468634 573674364 /nfs/dbraw/zinc/67/43/64/573674364.db2.gz UZRLQYIJDLEYHF-IMJSIDKUSA-N 0 0 171.229 0.737 10 10 ACCERN C[C@H]1CNC(=O)N[C@@]1(C)N=[N+]=[N-] 238468022 573674595 /nfs/dbraw/zinc/67/45/95/573674595.db2.gz JHTNZPRINPVYKI-NJGYIYPDSA-N 0 0 169.188 0.962 10 10 ACCERN CCOC(=O)CC(=O)CN=[N+]=[N-] 130738340 573691447 /nfs/dbraw/zinc/69/14/47/573691447.db2.gz IHTPQJBOGBAEJZ-UHFFFAOYSA-N 0 0 171.156 0.819 10 10 ACCERN [NH3+]Cc1cc(F)cc([N+](=O)[O-])c1[O-] 258093566 573692724 /nfs/dbraw/zinc/69/27/24/573692724.db2.gz OEYADMRBJSMXMD-UHFFFAOYSA-N 0 0 186.142 0.898 10 10 ACCERN Cc1ccc(CNO)c(O)c1O 258086502 573693959 /nfs/dbraw/zinc/69/39/59/573693959.db2.gz WHMSSKMBSDPCGB-UHFFFAOYSA-N 0 0 169.180 0.885 10 10 ACCERN C[C@]1(Cl)CCC(=O)C1=O 238482424 573699778 /nfs/dbraw/zinc/69/97/78/573699778.db2.gz NAWXVYZUXODLLG-LURJTMIESA-N 0 0 146.573 0.916 10 10 ACCERN CC(=O)C(=N)C(=O)C(F)(F)F 238043097 573720320 /nfs/dbraw/zinc/72/03/20/573720320.db2.gz AWJDZNYGUKRNIG-UHFFFAOYSA-N 0 0 167.086 0.727 10 10 ACCERN CC(=O)C(=O)CN1CCCCC1 238043874 573721624 /nfs/dbraw/zinc/72/16/24/573721624.db2.gz FAKCUHDBHZXGPV-UHFFFAOYSA-N 0 0 169.224 0.630 10 10 ACCERN CC(=O)C(=O)C(=O)Nc1cccnc1 238043326 573722882 /nfs/dbraw/zinc/72/28/82/573722882.db2.gz GLSGRYVJUYQWNY-UHFFFAOYSA-N 0 0 192.174 0.178 10 10 ACCERN CC(=O)C(=O)CNCc1ccccc1 238043912 573723309 /nfs/dbraw/zinc/72/33/09/573723309.db2.gz JBSSELNBPDMMDT-UHFFFAOYSA-N 0 0 191.230 0.934 10 10 ACCERN CCC[C@H]1C(=O)C=C(O)C1=O 223343916 573726816 /nfs/dbraw/zinc/72/68/16/573726816.db2.gz RVNNSUDYMDTKEG-YFKPBYRVSA-N 0 0 154.165 0.514 10 10 ACCERN C[C@@H]1CC(=O)N(c2ccc(N)cc2)N1 257851850 573729186 /nfs/dbraw/zinc/72/91/86/573729186.db2.gz PBFLBACIAWZVFB-SSDOTTSWSA-N 0 0 191.234 0.899 10 10 ACCERN NC(N=O)N=Nc1ccon1 393556404 573729412 /nfs/dbraw/zinc/72/94/12/573729412.db2.gz YOBUNXZTXWTGKS-UHFFFAOYSA-N 0 0 155.117 0.672 10 10 ACCERN CCC[C@@H]1C(=O)C=C(O)C1=O 223343867 573729715 /nfs/dbraw/zinc/72/97/15/573729715.db2.gz RVNNSUDYMDTKEG-RXMQYKEDSA-N 0 0 154.165 0.514 10 10 ACCERN Cn1c(CN=[N+]=[N-])c(N)[nH]c1=O 87008798 573732654 /nfs/dbraw/zinc/73/26/54/573732654.db2.gz FQGJHZNACHTJEF-GSVOUGTGSA-N 0 0 168.160 0.088 10 10 ACCERN Cn1c(CN=[N+]=[N-])c(N)[nH]c1=O 87008800 573732821 /nfs/dbraw/zinc/73/28/21/573732821.db2.gz FQGJHZNACHTJEF-VKHMYHEASA-N 0 0 168.160 0.088 10 10 ACCERN [N-]=[N+]=NCc1c(N)[nH]c(=O)n1C1CC1 87007673 573733949 /nfs/dbraw/zinc/73/39/49/573733949.db2.gz ATADOSXMDAXSPD-RXMQYKEDSA-N 0 0 194.198 0.621 10 10 ACCERN Cc1cc(O)c([C@@H]([NH3+])[C@H](C)O)cc1O 238489537 573734371 /nfs/dbraw/zinc/73/43/71/573734371.db2.gz BKVDMKSPIFCHFP-WKEGUHRASA-N 0 0 197.234 0.787 10 10 ACCERN C[C@]([NH3+])(C(=O)[O-])c1ccc(N)cc1O 238488821 573734392 /nfs/dbraw/zinc/73/43/92/573734392.db2.gz ARRUNEAIWWECRE-SECBINFHSA-N 0 0 196.206 0.233 10 10 ACCERN COC(CCC(=O)C(C)=O)OC 238332970 573736734 /nfs/dbraw/zinc/73/67/34/573736734.db2.gz KVTCTXKMILBWOJ-UHFFFAOYSA-N 0 0 174.196 0.544 10 10 ACCERN C[C@]([NH3+])(C(=O)[O-])c1cccc(O)c1O 238489811 573736778 /nfs/dbraw/zinc/73/67/78/573736778.db2.gz JKNWTSGNEAXQNA-SECBINFHSA-N 0 0 197.190 0.356 10 10 ACCERN CCn1c(CN=[N+]=[N-])c(N)[nH]c1=O 87009637 573738159 /nfs/dbraw/zinc/73/81/59/573738159.db2.gz NCZVNDSQUYAPCZ-BYPYZUCNSA-N 0 0 182.187 0.478 10 10 ACCERN CC(C)n1c(CN=[N+]=[N-])c(N)[nH]c1=O 87010407 573740579 /nfs/dbraw/zinc/74/05/79/573740579.db2.gz IBXKSMNNPIXPLK-RXMQYKEDSA-N 0 0 196.214 0.867 10 10 ACCERN OCCc1cc(O)c(O)c(F)c1 258102051 573742061 /nfs/dbraw/zinc/74/20/61/573742061.db2.gz XYGRAMHKXYEICZ-UHFFFAOYSA-N 0 0 172.155 0.772 10 10 ACCERN CC(=O)Nc1cc(O)c(O)cc1O 238077384 573758124 /nfs/dbraw/zinc/75/81/24/573758124.db2.gz WHAFZYSCLHLURY-UHFFFAOYSA-N 0 0 183.163 0.762 10 10 ACCERN OC[NH2+]Cc1ccc2c(c1)CCO2 258912549 573758564 /nfs/dbraw/zinc/75/85/64/573758564.db2.gz MMZSWUYXMTYNOB-UHFFFAOYSA-N 0 0 179.219 0.661 10 10 ACCERN CC(=O)Nc1cc(O)c(O)c(O)c1 238077299 573759071 /nfs/dbraw/zinc/75/90/71/573759071.db2.gz GQNQOWOZGDFPKI-UHFFFAOYSA-N 0 0 183.163 0.762 10 10 ACCERN C/N=N/C(N)=S 238086904 573762857 /nfs/dbraw/zinc/76/28/57/573762857.db2.gz QVEVUCMKCZYYNN-SNAWJCMRSA-N 0 0 103.150 0.312 10 10 ACCERN C[C@]([NH3+])(CO)c1cc([S-])ccc1O 238508182 573762204 /nfs/dbraw/zinc/76/22/04/573762204.db2.gz HJKGUZNMAIZUSO-VIFPVBQESA-N 0 0 199.275 0.847 10 10 ACCERN C[S@](=O)c1cccc(O)c1O 238507245 573762566 /nfs/dbraw/zinc/76/25/66/573762566.db2.gz XJLVCQJTKKUXSW-NSHDSACASA-N 0 0 172.205 0.835 10 10 ACCERN CC[C@H]1C(=O)C=C(O)C1=O 100054426 573765689 /nfs/dbraw/zinc/76/56/89/573765689.db2.gz WQRQDOJOURQDRG-BYPYZUCNSA-N 0 0 140.138 0.124 10 10 ACCERN O=C1C[C@H](O)[C@@H](c2ccccc2O)N1 257871309 573766221 /nfs/dbraw/zinc/76/62/21/573766221.db2.gz SZPIDOSPYAKDBJ-WCBMZHEXSA-N 0 0 193.202 0.314 10 10 ACCERN CC[C@@H]1C(=O)C=C(O)C1=O 100054423 573766282 /nfs/dbraw/zinc/76/62/82/573766282.db2.gz WQRQDOJOURQDRG-SCSAIBSYSA-N 0 0 140.138 0.124 10 10 ACCERN O=C1CCc2c(ccc(O)c2O)N1 257870850 573766527 /nfs/dbraw/zinc/76/65/27/573766527.db2.gz FEFDFKPRJRWKNQ-UHFFFAOYSA-N 0 0 179.175 0.983 10 10 ACCERN C[C@]([NH3+])(CO)c1ccc([S-])cc1O 238510987 573771692 /nfs/dbraw/zinc/77/16/92/573771692.db2.gz XEUUALXHPYDALR-VIFPVBQESA-N 0 0 199.275 0.847 10 10 ACCERN C[C@]([NH3+])(CO)c1cccc([S-])c1O 238511910 573779709 /nfs/dbraw/zinc/77/97/09/573779709.db2.gz VTNNGSXVLBOMAP-VIFPVBQESA-N 0 0 199.275 0.847 10 10 ACCERN O=C1COC[C@H](c2ccccc2O)N1 108373291 573785547 /nfs/dbraw/zinc/78/55/47/573785547.db2.gz FPSSHAZFOUFWQZ-MRVPVSSYSA-N 0 0 193.202 0.580 10 10 ACCERN O=C1COC[C@@H](c2ccccc2O)N1 108373289 573785606 /nfs/dbraw/zinc/78/56/06/573785606.db2.gz FPSSHAZFOUFWQZ-QMMMGPOBSA-N 0 0 193.202 0.580 10 10 ACCERN C[C@H]1CCC(=O)C(=O)C1 100250527 573786074 /nfs/dbraw/zinc/78/60/74/573786074.db2.gz PMVXNJKNQOPOLI-YFKPBYRVSA-N 0 0 126.155 0.945 10 10 ACCERN C[C@@H]1CCC(=O)C(=O)C1 100250524 573786197 /nfs/dbraw/zinc/78/61/97/573786197.db2.gz PMVXNJKNQOPOLI-RXMQYKEDSA-N 0 0 126.155 0.945 10 10 ACCERN CNC(=O)NCCc1ccc(N)cc1 125118450 573793020 /nfs/dbraw/zinc/79/30/20/573793020.db2.gz CWZQAUNYDSVEIW-UHFFFAOYSA-N 0 0 193.250 0.740 10 10 ACCERN CNC(=O)NCc1ccc(N)cc1 125116981 573796535 /nfs/dbraw/zinc/79/65/35/573796535.db2.gz FTSBIHWGHJPPFY-UHFFFAOYSA-N 0 0 179.223 0.698 10 10 ACCERN CNC=C1C(=S)N(C)N=C1C 108616246 573796749 /nfs/dbraw/zinc/79/67/49/573796749.db2.gz JUGXAQGMRBQGBW-XQRVVYSFSA-N 0 0 169.253 0.738 10 10 ACCERN CC(C)(C)C(=O)C=S(C)(C)=O 238121464 573808544 /nfs/dbraw/zinc/80/85/44/573808544.db2.gz POKCAYNCFBAOHE-UHFFFAOYSA-N 0 0 176.281 0.948 10 10 ACCERN CC(=O)c1c(O)c(O)cc(O)c1O 238123958 573811016 /nfs/dbraw/zinc/81/10/16/573811016.db2.gz QZAVEMSQZNQXEJ-UHFFFAOYSA-N 0 0 184.147 0.712 10 10 ACCERN CNC(=O)/N=N/C(=O)NC 100612529 573812874 /nfs/dbraw/zinc/81/28/74/573812874.db2.gz MLHZYWADINFYGA-BQYQJAHWSA-N 0 0 144.134 0.117 10 10 ACCERN O=C([O-])[C@@H]1C[C@H](c2ccccc2O)[NH2+]1 257880282 573813588 /nfs/dbraw/zinc/81/35/88/573813588.db2.gz VIOVLAYLTCRTON-SFYZADRCSA-N 0 0 193.202 0.880 10 10 ACCERN O=C([O-])[C@H]1C[C@@H](c2ccccc2O)[NH2+]1 257880279 573817037 /nfs/dbraw/zinc/81/70/37/573817037.db2.gz VIOVLAYLTCRTON-JGVFFNPUSA-N 0 0 193.202 0.880 10 10 ACCERN O=C([O-])[C@H]1C[C@H](c2ccccc2O)[NH2+]1 257880273 573817286 /nfs/dbraw/zinc/81/72/86/573817286.db2.gz VIOVLAYLTCRTON-HTQZYQBOSA-N 0 0 193.202 0.880 10 10 ACCERN O=Cc1cc(CO)c(O)c(O)c1O 225018015 573818142 /nfs/dbraw/zinc/81/81/42/573818142.db2.gz KDQWPTMJKMWGCX-UHFFFAOYSA-N 0 0 184.147 0.108 10 10 ACCERN C[NH2+]Cc1ccc(C(=O)[O-])cc1O 258147490 573818742 /nfs/dbraw/zinc/81/87/42/573818742.db2.gz PAUDYPBMNLOKII-UHFFFAOYSA-N 0 0 181.191 0.810 10 10 ACCERN CC(C)([NH3+])c1cc(C(N)=O)ccc1[O-] 238147865 573829037 /nfs/dbraw/zinc/82/90/37/573829037.db2.gz OUSNDDCOYWMIQN-UHFFFAOYSA-N 0 0 194.234 0.685 10 10 ACCERN Cn1ncc2c1CCC(=O)C2=O 238532432 573832754 /nfs/dbraw/zinc/83/27/54/573832754.db2.gz ABNUURWXPIROBD-UHFFFAOYSA-N 0 0 164.164 0.118 10 10 ACCERN Nc1ccc(C[C@@]2(O)CCOC2)cc1 257885276 573833014 /nfs/dbraw/zinc/83/30/14/573833014.db2.gz WCTWYDMHEZSNDO-NSHDSACASA-N 0 0 193.246 0.963 10 10 ACCERN NOCCc1ccc(F)c(O)c1O 258153095 573836537 /nfs/dbraw/zinc/83/65/37/573836537.db2.gz UKYWIYBNSKIULD-UHFFFAOYSA-N 0 0 187.170 0.670 10 10 ACCERN CC(=O)[C@@H](N)c1c(O)cccc1CO 238140951 573837225 /nfs/dbraw/zinc/83/72/25/573837225.db2.gz WQSJSWQZCKHADM-SNVBAGLBSA-N 0 0 195.218 0.473 10 10 ACCERN COC(=O)[C@H](O)c1cccc(O)c1O 258153031 573838227 /nfs/dbraw/zinc/83/82/27/573838227.db2.gz UIOCVJOYJJRSGX-MRVPVSSYSA-N 0 0 198.174 0.304 10 10 ACCERN COC(=O)[C@@H](O)c1cccc(O)c1O 258153033 573838375 /nfs/dbraw/zinc/83/83/75/573838375.db2.gz UIOCVJOYJJRSGX-QMMMGPOBSA-N 0 0 198.174 0.304 10 10 ACCERN CN(CNN)c1ccc2c(c1)CCO2 259208196 573839410 /nfs/dbraw/zinc/83/94/10/573839410.db2.gz XAUIQGCAFRAWGG-UHFFFAOYSA-N 0 0 193.250 0.479 10 10 ACCERN Cc1c(O)c(C)c(CO)c(O)c1O 238533796 573840895 /nfs/dbraw/zinc/84/08/95/573840895.db2.gz RLWPPWLPHDXECI-UHFFFAOYSA-N 0 0 184.191 0.913 10 10 ACCERN Cc1cccc(O)c1[C@](C)([NH3+])C(=O)[O-] 238537286 573843724 /nfs/dbraw/zinc/84/37/24/573843724.db2.gz FICPAAPLLIYTRG-JTQLQIEISA-N 0 0 195.218 0.959 10 10 ACCERN Cc1nn(-c2ccc(N)cc2)c(=O)o1 238535732 573844705 /nfs/dbraw/zinc/84/47/05/573844705.db2.gz CMUVVXMCPARUCW-UHFFFAOYSA-N 0 0 191.190 0.716 10 10 ACCERN Cc1cccc(O)c1[C@@H]([NH3+])C(=O)[O-] 238535850 573844720 /nfs/dbraw/zinc/84/47/20/573844720.db2.gz FWRFATRPTBMCSL-MRVPVSSYSA-N 0 0 181.191 0.785 10 10 ACCERN Cc1cccc(O)c1[C@@](C)([NH3+])C(=O)[O-] 238536576 573844864 /nfs/dbraw/zinc/84/48/64/573844864.db2.gz FICPAAPLLIYTRG-SNVBAGLBSA-N 0 0 195.218 0.959 10 10 ACCERN Cc1cccc(O)c1[C@H]([NH3+])C(=O)[O-] 238536710 573845431 /nfs/dbraw/zinc/84/54/31/573845431.db2.gz FWRFATRPTBMCSL-QMMMGPOBSA-N 0 0 181.191 0.785 10 10 ACCERN Cc1cc(C(=O)CN)c(O)c(O)c1C 258150712 573848301 /nfs/dbraw/zinc/84/83/01/573848301.db2.gz UDHZSAFYTZTGBM-UHFFFAOYSA-N 0 0 195.218 0.856 10 10 ACCERN NC(=O)[C@H](F)Cc1ccc(O)c(O)c1 238553483 573882298 /nfs/dbraw/zinc/88/22/98/573882298.db2.gz WFSJUGJNKYOEHY-ZCFIWIBFSA-N 0 0 199.181 0.464 10 10 ACCERN Cc1c[nH]c(=O)n(CCN=[N+]=[N-])c1=O 238553352 573882565 /nfs/dbraw/zinc/88/25/65/573882565.db2.gz DYDJXENQMGJLDV-UHFFFAOYSA-N 0 0 195.182 0.155 10 10 ACCERN N=C(C=O)C(=O)c1ccco1 238554520 573887314 /nfs/dbraw/zinc/88/73/14/573887314.db2.gz BWYSTHWNPZNGJI-UHFFFAOYSA-N 0 0 151.121 0.681 10 10 ACCERN [NH3+][C@@H](CCO)c1c(O)cccc1O 238556117 573887390 /nfs/dbraw/zinc/88/73/90/573887390.db2.gz RQSGIBLRITYBTJ-LURJTMIESA-N 0 0 183.207 0.480 10 10 ACCERN CC[NH2+][C@H](C(N)=O)c1ccccc1O 130271640 573893948 /nfs/dbraw/zinc/89/39/48/573893948.db2.gz ZFIQYNRKYWEMOI-VIFPVBQESA-N 0 0 194.234 0.528 10 10 ACCERN [NH3+][C@@H]1CC(=O)c2cccc(O)c21 238563100 573894020 /nfs/dbraw/zinc/89/40/20/573894020.db2.gz LMBJYJBTGXNFLE-ZCFIWIBFSA-N 0 0 163.176 0.978 10 10 ACCERN CC1(C)OC[C@@]2(C=C[C@H](O)O2)O1 238185558 573916127 /nfs/dbraw/zinc/91/61/27/573916127.db2.gz GGLMLEJZZGTMQP-HTRCEHHLSA-N 0 0 172.180 0.370 10 10 ACCERN CC(=O)[C@@]1(N=[N+]=[N-])CCOC1=O 238185134 573915926 /nfs/dbraw/zinc/91/59/26/573915926.db2.gz LENGRNMQVRNHEE-LURJTMIESA-N 0 0 169.140 0.571 10 10 ACCERN NNCNCc1ccc2c(c1)CCO2 259005223 573916321 /nfs/dbraw/zinc/91/63/21/573916321.db2.gz FMKRDRYMGFEZST-UHFFFAOYSA-N 0 0 193.250 0.132 10 10 ACCERN CC(=O)[C@H](N)c1c(O)cccc1CO 238196593 573934749 /nfs/dbraw/zinc/93/47/49/573934749.db2.gz WQSJSWQZCKHADM-JTQLQIEISA-N 0 0 195.218 0.473 10 10 ACCERN C[NH2+]CC(=O)c1cc(O)c([O-])c(F)c1 258185549 573943678 /nfs/dbraw/zinc/94/36/78/573943678.db2.gz RCUXVLKZIBIEOH-UHFFFAOYSA-N 0 0 199.181 0.639 10 10 ACCERN ONCc1c(O)ccc2c1COC2 257907400 573944396 /nfs/dbraw/zinc/94/43/96/573944396.db2.gz AFGDHQCXLZVPNN-UHFFFAOYSA-N 0 0 181.191 0.901 10 10 ACCERN CC(C)C(=S)[C@@H]([NH3+])C(=O)[O-] 238205466 573949044 /nfs/dbraw/zinc/94/90/44/573949044.db2.gz ZUBITYNAURDXLX-SCSAIBSYSA-N 0 0 161.226 0.424 10 10 ACCERN Cc1cc(CCO)cc(O)c1O 257915459 573949087 /nfs/dbraw/zinc/94/90/87/573949087.db2.gz BJXJVLWDUOJKNP-UHFFFAOYSA-N 0 0 168.192 0.941 10 10 ACCERN Nc1ccc(N2OCCC2=O)cc1 257922312 573961158 /nfs/dbraw/zinc/96/11/58/573961158.db2.gz RQILRBQZHZOWKZ-UHFFFAOYSA-N 0 0 178.191 0.937 10 10 ACCERN CNNCc1ccc(O)c(O)c1O 104392996 573973216 /nfs/dbraw/zinc/97/32/16/573973216.db2.gz KJHHCTNRFQFMOU-UHFFFAOYSA-N 0 0 184.195 0.027 10 10 ACCERN Nc1cc(O)c(O)c(O)c1 81915414 573973992 /nfs/dbraw/zinc/97/39/92/573973992.db2.gz STYKQLHLLGSIAE-UHFFFAOYSA-N 0 0 141.126 0.386 10 10 ACCERN C[C@]([NH3+])(C(=O)[O-])c1c(O)cccc1O 104451058 573981256 /nfs/dbraw/zinc/98/12/56/573981256.db2.gz VWVQZYFDSIFFRW-SECBINFHSA-N 0 0 197.190 0.356 10 10 ACCERN CC(C)[C@H]1C(=O)C=C(O)C1=O 238224697 573983033 /nfs/dbraw/zinc/98/30/33/573983033.db2.gz UGRYZRAHQYEHSL-ZETCQYMHSA-N 0 0 154.165 0.370 10 10 ACCERN CC1=CC[C@@H]2C(C=O)C(=O)O[C@@H](O)[C@H]12 153878444 573986960 /nfs/dbraw/zinc/98/69/60/573986960.db2.gz ZCYFTOPOEYDXAI-BAQABKKISA-N 0 0 196.202 0.886 10 10 ACCERN Cc1ccc([C@@H]([NH3+])C(=O)[O-])c(O)c1 82110743 573990015 /nfs/dbraw/zinc/99/00/15/573990015.db2.gz CNQIFJBUEMWDBO-MRVPVSSYSA-N 0 0 181.191 0.785 10 10 ACCERN Cc1ccc([C@](C)([NH3+])C(=O)[O-])c(O)c1 104480940 574001931 /nfs/dbraw/zinc/00/19/31/574001931.db2.gz AJIDYNNJVAVTGF-JTQLQIEISA-N 0 0 195.218 0.959 10 10 ACCERN CC1(N)C(=O)c2ccccc2C1=O 238238284 574002278 /nfs/dbraw/zinc/00/22/78/574002278.db2.gz MEKNQDUIZLXQHB-UHFFFAOYSA-N 0 0 175.187 0.783 10 10 ACCERN Cc1cc(O)c([C@@H]([NH3+])C(=O)[O-])c(O)c1 104485610 574003490 /nfs/dbraw/zinc/00/34/90/574003490.db2.gz ZVQDJXRBQLQSSG-MRVPVSSYSA-N 0 0 197.190 0.491 10 10 ACCERN Cc1c(O)c(O)cc(O)c1O 111327290 574010315 /nfs/dbraw/zinc/01/03/15/574010315.db2.gz FNGBMRQJSIEDLE-UHFFFAOYSA-N 0 0 156.137 0.817 10 10 ACCERN C[C@@]([NH3+])(C(=O)[O-])c1cc(F)ccc1O 104503043 574015643 /nfs/dbraw/zinc/01/56/43/574015643.db2.gz LWLUGGJWUNWBCG-VIFPVBQESA-N 0 0 199.181 0.790 10 10 ACCERN C[C@@]([NH3+])(CO)c1cccc(F)c1[O-] 104500135 574016069 /nfs/dbraw/zinc/01/60/69/574016069.db2.gz XNYLPDZVQKVOMJ-SECBINFHSA-N 0 0 185.198 0.698 10 10 ACCERN C[C@]([NH3+])(CO)c1cccc(F)c1[O-] 104500137 574017134 /nfs/dbraw/zinc/01/71/34/574017134.db2.gz XNYLPDZVQKVOMJ-VIFPVBQESA-N 0 0 185.198 0.698 10 10 ACCERN C[C@@]([NH3+])(C(=O)[O-])c1c([O-])cccc1F 104507384 574019408 /nfs/dbraw/zinc/01/94/08/574019408.db2.gz RPXSDRZWFMLNEK-VIFPVBQESA-N 0 0 199.181 0.790 10 10 ACCERN C[NH2+][C@H](CO)c1ccc(F)cc1[O-] 104518701 574024240 /nfs/dbraw/zinc/02/42/40/574024240.db2.gz WJNUJZBUIIECBH-MRVPVSSYSA-N 0 0 185.198 0.784 10 10 ACCERN C[NH2+][C@H](CO)c1cccc(C)c1O 104520198 574024370 /nfs/dbraw/zinc/02/43/70/574024370.db2.gz SWWKKXKCEOWMBP-SECBINFHSA-N 0 0 181.235 0.953 10 10 ACCERN C[NH2+][C@H](CO)c1cccc(O)c1O 104520909 574024419 /nfs/dbraw/zinc/02/44/19/574024419.db2.gz VEGGKEGELCAOFH-SSDOTTSWSA-N 0 0 183.207 0.351 10 10 ACCERN C[NH2+][C@H](CO)c1cccc(F)c1[O-] 104517322 574024502 /nfs/dbraw/zinc/02/45/02/574024502.db2.gz GNJRWFUEYJALOI-MRVPVSSYSA-N 0 0 185.198 0.784 10 10 ACCERN C[NH2+][C@H](CO)c1ccc(O)cc1O 104522538 574024539 /nfs/dbraw/zinc/02/45/39/574024539.db2.gz RDOLBBLDZIARTR-MRVPVSSYSA-N 0 0 183.207 0.351 10 10 ACCERN C[C@@H]([NH3+])c1cc(O)c(O)cc1O 104522594 574024549 /nfs/dbraw/zinc/02/45/49/574024549.db2.gz FFTOJFYINDCLFG-SCSAIBSYSA-N 0 0 169.180 0.823 10 10 ACCERN C[NH2+][C@H](CO)c1c(O)cc(O)cc1O 104521946 574026141 /nfs/dbraw/zinc/02/61/41/574026141.db2.gz PPRIKZZSEKXOEN-ZCFIWIBFSA-N 0 0 199.206 0.056 10 10 ACCERN C[NH2+][C@H](CO)c1cc(O)c(O)c(O)c1 104521953 574026174 /nfs/dbraw/zinc/02/61/74/574026174.db2.gz JNVHNGDWYWBXTI-ZCFIWIBFSA-N 0 0 199.206 0.056 10 10 ACCERN C[NH2+][C@H](CO)c1ccccc1O 104520167 574026384 /nfs/dbraw/zinc/02/63/84/574026384.db2.gz FAOMIHBIHGKUKL-MRVPVSSYSA-N 0 0 167.208 0.645 10 10 ACCERN CCOC(=O)C(C=O)OCC 220961666 574040684 /nfs/dbraw/zinc/04/06/84/574040684.db2.gz XDEIAMDBMKJMNX-WAYWQWQTSA-N 0 0 160.169 0.985 10 10 ACCERN CC(=O)C(=O)C(C)C 1663924 574411362 /nfs/dbraw/zinc/41/13/62/574411362.db2.gz JENYBWHRLYZSSZ-UHFFFAOYSA-N 0 0 114.144 0.801 10 10 endogenous,in-man ACCERN O=C1CN(c2ccccc2O)CC1=O 100926501 486915406 /nfs/dbraw/zinc/91/54/06/486915406.db2.gz WFUIORCWOFWDCW-UHFFFAOYSA-N 0 0 191.186 0.350 10 10 ACCERN CC1=C(O)C(=O)C(C)(C)C1=O 199173617 487015135 /nfs/dbraw/zinc/01/51/35/487015135.db2.gz VZDULJQVFVVRDG-SCSAIBSYSA-N 0 0 154.165 0.370 10 10 ACCERN CC1=C(O)C(=O)C(C)(C)C1=O 199173633 487015207 /nfs/dbraw/zinc/01/52/07/487015207.db2.gz VZDULJQVFVVRDG-BYPYZUCNSA-N 0 0 154.165 0.370 10 10 ACCERN CC(=O)C(=O)CSC1COC1 901633352 582589610 /nfs/dbraw/zinc/58/96/10/582589610.db2.gz FVSUOYRXPCYBEH-UHFFFAOYSA-N 0 0 174.221 0.277 10 10 ACCERN CC(=O)C(=O)COc1ccc(C)cn1 808021970 582957157 /nfs/dbraw/zinc/95/71/57/582957157.db2.gz FERQHNNDOJUDLI-UHFFFAOYSA-N 0 0 193.202 0.927 10 10 ACCERN CC(=O)C(=O)COC(=O)CCC1CC1 808518292 582957777 /nfs/dbraw/zinc/95/77/77/582957777.db2.gz GIQXOVKFPAUEMR-UHFFFAOYSA-N 0 0 198.218 0.878 10 10 ACCERN CC=CC=CC(=O)OCC(=O)C(C)=O 808487633 582957946 /nfs/dbraw/zinc/95/79/46/582957946.db2.gz FEMYIMYHZOWDDF-VNKDHWASSA-N 0 0 196.202 0.820 10 10 ACCERN CC=CC=CC(=O)OCC(=O)C(C)=O 808487629 582958082 /nfs/dbraw/zinc/95/80/82/582958082.db2.gz FEMYIMYHZOWDDF-ICWBMWKASA-N 0 0 196.202 0.820 10 10 ACCERN CC(=O)C(=O)COC(=O)c1ccoc1 808498392 582958455 /nfs/dbraw/zinc/95/84/55/582958455.db2.gz QYUSOMSOUZNADH-UHFFFAOYSA-N 0 0 196.158 0.595 10 10 ACCERN CC(=O)C(=O)COC(=O)/C=C\C1CC1 808522943 582958795 /nfs/dbraw/zinc/95/87/95/582958795.db2.gz AWPNFLGSYFLLFB-PLNGDYQASA-N 0 0 196.202 0.654 10 10 ACCERN CC(=O)C(=O)COC(=O)/C=C\C(C)C 808543732 582958865 /nfs/dbraw/zinc/95/88/65/582958865.db2.gz ZNXLGERQCYWKQM-PLNGDYQASA-N 0 0 198.218 0.900 10 10 ACCERN CCC1(C(=O)OCC(=O)C(C)=O)CC1 808523772 582958886 /nfs/dbraw/zinc/95/88/86/582958886.db2.gz TWOVWLIGBHPYOE-UHFFFAOYSA-N 0 0 198.218 0.878 10 10 ACCERN CC(=O)C(=O)COC(=O)c1cc[nH]c1 808523761 582958921 /nfs/dbraw/zinc/95/89/21/582958921.db2.gz SUBASYHLFORXGQ-UHFFFAOYSA-N 0 0 195.174 0.330 10 10 ACCERN CC(=O)C(=O)COC(=O)[C@@H](C)C1CC1 808522257 582958955 /nfs/dbraw/zinc/95/89/55/582958955.db2.gz CWNOIKBCPRLEFO-LURJTMIESA-N 0 0 198.218 0.734 10 10 ACCERN CC(=O)C(=O)COC(=O)CC1CCC1 808524439 582959003 /nfs/dbraw/zinc/95/90/03/582959003.db2.gz UILDYSYDKTVZKW-UHFFFAOYSA-N 0 0 198.218 0.878 10 10 ACCERN CC(=O)C(=O)COC(=O)[C@H]1CC1(C)C 808528502 582959195 /nfs/dbraw/zinc/95/91/95/582959195.db2.gz DYDWFWWMMUAGPF-SSDOTTSWSA-N 0 0 198.218 0.734 10 10 ACCERN CC(=O)C(=O)COC(=O)C1(C)CCC1 808522953 582959213 /nfs/dbraw/zinc/95/92/13/582959213.db2.gz HWLJUOXEAIKGSG-UHFFFAOYSA-N 0 0 198.218 0.878 10 10 ACCERN CC(=O)C(=O)COC(=O)/C=C/C1CC1 808522946 582959248 /nfs/dbraw/zinc/95/92/48/582959248.db2.gz AWPNFLGSYFLLFB-SNAWJCMRSA-N 0 0 196.202 0.654 10 10 ACCERN CC(=O)C(=O)COC(=O)C1=CCCC1 808526026 582959271 /nfs/dbraw/zinc/95/92/71/582959271.db2.gz LBGUCCGBPUXFOY-UHFFFAOYSA-N 0 0 196.202 0.798 10 10 ACCERN CC(=O)C(=O)COC(=O)C1CC=CC1 808520084 582959280 /nfs/dbraw/zinc/95/92/80/582959280.db2.gz LQZGOLWDRFKWLJ-UHFFFAOYSA-N 0 0 196.202 0.654 10 10 ACCERN CC(=O)C(=O)COC(=O)[C@H](C)C1CC1 808522258 582959300 /nfs/dbraw/zinc/95/93/00/582959300.db2.gz CWNOIKBCPRLEFO-ZCFIWIBFSA-N 0 0 198.218 0.734 10 10 ACCERN CC(=O)C(=O)COC(=O)C=C1CCC1 808526642 582959333 /nfs/dbraw/zinc/95/93/33/582959333.db2.gz RUNSMVTUKQEXRV-UHFFFAOYSA-N 0 0 196.202 0.798 10 10 ACCERN CC(=O)C(=O)COC(=O)[C@@H]1CC1(C)C 808529447 582959340 /nfs/dbraw/zinc/95/93/40/582959340.db2.gz DYDWFWWMMUAGPF-ZETCQYMHSA-N 0 0 198.218 0.734 10 10 ACCERN CC(=O)C(=O)COC(=O)/C=C/C(C)C 808543733 582959347 /nfs/dbraw/zinc/95/93/47/582959347.db2.gz ZNXLGERQCYWKQM-SNAWJCMRSA-N 0 0 198.218 0.900 10 10 ACCERN CC(=O)C(=O)COC(=O)CC1(C)CC1 808541293 582959491 /nfs/dbraw/zinc/95/94/91/582959491.db2.gz IMBXDDYFFFYTOS-UHFFFAOYSA-N 0 0 198.218 0.878 10 10 ACCERN CC(=O)C(=O)COC(=O)C1(F)CC1 830749656 583069410 /nfs/dbraw/zinc/06/94/10/583069410.db2.gz JOFFHCJYWXQPRJ-UHFFFAOYSA-N 0 0 188.154 0.190 10 10 ACCERN CC[C@@H]1C[C@H]1C(=O)OCC(=O)C(C)=O 837974197 583109403 /nfs/dbraw/zinc/10/94/03/583109403.db2.gz SQEVUCOLHBHMRV-HTQZYQBOSA-N 0 0 198.218 0.734 10 10 ACCERN O=C1C=C(C(=O)N2CCOC2)SC1 854808259 583242332 /nfs/dbraw/zinc/24/23/32/583242332.db2.gz VLQDTVACKWOZFE-UHFFFAOYSA-N 0 0 199.231 0.884 10 10 ACCERN CC(=O)C(=O)COC(=O)C12CC(C1)C2 860273097 583284789 /nfs/dbraw/zinc/28/47/89/583284789.db2.gz NLDYXXCSWLXLAW-UHFFFAOYSA-N 0 0 196.202 0.488 10 10 ACCERN CC(=O)C(=O)Cn1ccnc1C1CC1 863384896 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168128463 /nfs/dbraw/zinc/12/84/63/168128463.db2.gz BHRWWXLVFAXIMX-UHFFFAOYSA-N 0 0 198.174 0.377 10 10 ACCERN COC(=O)c1cc(O)cc(O)c1O 75576375 168128876 /nfs/dbraw/zinc/12/88/76/168128876.db2.gz IVQFXTVSPXRACF-UHFFFAOYSA-N 0 0 184.147 0.590 10 10 ACCERN COC(=O)c1ccc(OC)c(O)c1O 38258686 168132364 /nfs/dbraw/zinc/13/23/64/168132364.db2.gz SJNPUTVAUHKAQZ-UHFFFAOYSA-N 0 0 198.174 0.893 10 10 ACCERN COC[C@@H](O)COc1ccc(N)cc1 34480651 168182845 /nfs/dbraw/zinc/18/28/45/168182845.db2.gz JTDZDTSENAOTDL-SECBINFHSA-N 0 0 197.234 0.655 10 10 ACCERN COC[C@H](O)COc1ccc(N)cc1 34480649 168190723 /nfs/dbraw/zinc/19/07/23/168190723.db2.gz JTDZDTSENAOTDL-VIFPVBQESA-N 0 0 197.234 0.655 10 10 ACCERN COCc1cc(O)c(O)c(O)c1 14488735 168194438 /nfs/dbraw/zinc/19/44/38/168194438.db2.gz YAXUEWSAEFZPFJ-UHFFFAOYSA-N 0 0 170.164 0.950 10 10 ACCERN CON(C)Cc1cc(N)ccc1O 36825619 168200799 /nfs/dbraw/zinc/20/07/99/168200799.db2.gz XGOBNRNRIAVJRH-UHFFFAOYSA-N 0 0 182.223 0.968 10 10 ACCERN CO[C@@H]1C=C[C@](OC)([C@@H](C)O)O1 4282911 168205606 /nfs/dbraw/zinc/20/56/06/168205606.db2.gz OHXZDCYIALCSNL-GJMOJQLCSA-N 0 0 174.196 0.269 10 10 ACCERN CO[C@@H]1C=C[C@@](OC)([C@@H](C)O)O1 4282907 168206534 /nfs/dbraw/zinc/20/65/34/168206534.db2.gz OHXZDCYIALCSNL-CSMHCCOUSA-N 0 0 174.196 0.269 10 10 ACCERN CO[C@H]1C=C[C@@](OC)([C@@H](C)O)O1 4282872 168214659 /nfs/dbraw/zinc/21/46/59/168214659.db2.gz OHXZDCYIALCSNL-PRJMDXOYSA-N 0 0 174.196 0.269 10 10 ACCERN CO[C@H]1C=C[C@](OC)([C@H](C)O)O1 4282886 168214724 /nfs/dbraw/zinc/21/47/24/168214724.db2.gz OHXZDCYIALCSNL-XLPZGREQSA-N 0 0 174.196 0.269 10 10 ACCERN CO[C@H]1C=C[C@@](OC)([C@H](C)O)O1 4282855 168214771 /nfs/dbraw/zinc/21/47/71/168214771.db2.gz OHXZDCYIALCSNL-RNJXMRFFSA-N 0 0 174.196 0.269 10 10 ACCERN CO[C@H]1C=C[C@](OC)([C@@H](C)O)O1 4282897 168215945 /nfs/dbraw/zinc/21/59/45/168215945.db2.gz OHXZDCYIALCSNL-BWZBUEFSSA-N 0 0 174.196 0.269 10 10 ACCERN COc1cc(OC)c(C=O)c(O)c1O 75600234 168239711 /nfs/dbraw/zinc/23/97/11/168239711.db2.gz ZTKDDWJONRBMNT-UHFFFAOYSA-N 0 0 198.174 0.928 10 10 ACCERN COc1ccc(CNO)c(O)c1 82854126 168251451 /nfs/dbraw/zinc/25/14/51/168251451.db2.gz HTZVYSWXYPFVDQ-UHFFFAOYSA-N 0 0 169.180 0.880 10 10 ACCERN COc1ccc(N2C[C@H]2C(N)=O)cc1 35260900 168254223 /nfs/dbraw/zinc/25/42/23/168254223.db2.gz JOSFIPKJEDAPKY-QHGLUPRGSA-N 0 0 192.218 0.369 10 10 ACCERN COc1ccc(N=NN(C)CO)cn1 255977210 168254667 /nfs/dbraw/zinc/25/46/67/168254667.db2.gz HQWXWXCQASQWDA-UHFFFAOYSA-N 0 0 196.210 0.971 10 10 ACCERN COc1cccc(O)c1[C@H]([NH3+])C(=O)[O-] 72191129 168270517 /nfs/dbraw/zinc/27/05/17/168270517.db2.gz PPEJYNLCKDLNSE-QMMMGPOBSA-N 0 0 197.190 0.485 10 10 ACCERN COc1cccc([C@@H]([NH3+])C(=O)[O-])c1O 104394673 168271539 /nfs/dbraw/zinc/27/15/39/168271539.db2.gz WHIGJPQZRDLSHZ-SSDOTTSWSA-N 0 0 197.190 0.485 10 10 ACCERN COc1cccc([C@H]([NH3+])C(=O)[O-])c1O 72191123 168272593 /nfs/dbraw/zinc/27/25/93/168272593.db2.gz WHIGJPQZRDLSHZ-ZETCQYMHSA-N 0 0 197.190 0.485 10 10 ACCERN CS(=O)(=O)Oc1ccc(N)cc1 74405020 168292904 /nfs/dbraw/zinc/29/29/04/168292904.db2.gz PKFRDPWUJPMCRJ-UHFFFAOYSA-N 0 0 187.220 0.607 10 10 ACCERN CSc1ncc(C(N)=O)s1 204335708 168316191 /nfs/dbraw/zinc/31/61/91/168316191.db2.gz WJVOGJNSPMEXSX-UHFFFAOYSA-N 0 0 174.250 0.964 10 10 ACCERN C[C@@H](C(N)=O)N(C)c1ccc(N)cc1 20422564 168330556 /nfs/dbraw/zinc/33/05/56/168330556.db2.gz VNMWTRIGLUFPEP-ZETCQYMHSA-N 0 0 193.250 0.579 10 10 ACCERN C[C@@H](COc1ccc(N)cc1)C(N)=O 37226651 168352211 /nfs/dbraw/zinc/35/22/11/168352211.db2.gz CBUPGSXLASORRW-ZETCQYMHSA-N 0 0 194.234 0.769 10 10 ACCERN C[C@@H](Cc1ccc(N)cc1)C(N)=O 83427528 168354774 /nfs/dbraw/zinc/35/47/74/168354774.db2.gz XSSRCRZQCJQILD-ZETCQYMHSA-N 0 0 178.235 0.933 10 10 ACCERN C[C@@H](Nc1ccc(N)cc1)C(N)=O 35794043 168386312 /nfs/dbraw/zinc/38/63/12/168386312.db2.gz SJTKLMFJJQEABD-ZCFIWIBFSA-N 0 0 179.223 0.555 10 10 ACCERN C[C@@H](O)C(=O)Nc1ccc(N)cc1 36949433 168386929 /nfs/dbraw/zinc/38/69/29/168386929.db2.gz LNTGSPAWEAINCQ-ZCFIWIBFSA-N 0 0 180.207 0.588 10 10 ACCERN C[C@H](C(N)=O)N(C)c1ccc(N)cc1 20422563 168517350 /nfs/dbraw/zinc/51/73/50/168517350.db2.gz VNMWTRIGLUFPEP-SSDOTTSWSA-N 0 0 193.250 0.579 10 10 ACCERN C[C@H](O)C(=O)Nc1ccc(N)cc1 36949432 168574887 /nfs/dbraw/zinc/57/48/87/168574887.db2.gz LNTGSPAWEAINCQ-LURJTMIESA-N 0 0 180.207 0.588 10 10 ACCERN C[C@H](OCc1ccc(N)cc1)C(N)=O 20390977 168587649 /nfs/dbraw/zinc/58/76/49/168587649.db2.gz WCLKMCGQXAJMFB-ZETCQYMHSA-N 0 0 194.234 0.659 10 10 ACCERN Cc1cc(N)c(O)c([C@H]([NH3+])C(=O)[O-])c1 72191122 168764881 /nfs/dbraw/zinc/76/48/81/168764881.db2.gz CDUPHHAVLMDGMH-ZETCQYMHSA-N 0 0 196.206 0.367 10 10 ACCERN Cn1cnc(S(=O)(=O)[N-][N+]#N)c1 52096445 169055779 /nfs/dbraw/zinc/05/57/79/169055779.db2.gz ADWWADUEQWWXJF-UHFFFAOYSA-N 0 0 187.184 0.419 10 10 ACCERN Cn1cnc2ccc(O)c(O)c21 39081943 169057525 /nfs/dbraw/zinc/05/75/25/169057525.db2.gz UEGDMYNCQDVEQH-UHFFFAOYSA-N 0 0 164.164 0.985 10 10 ACCERN Cn1cnc2cc(O)c(O)cc21 77019093 169058174 /nfs/dbraw/zinc/05/81/74/169058174.db2.gz HISBLXCPAMBVLZ-UHFFFAOYSA-N 0 0 164.164 0.985 10 10 ACCERN Cn1cnnc1Cc1ccc(N)cc1 34216509 169060030 /nfs/dbraw/zinc/06/00/30/169060030.db2.gz CIUYZGUCJALDHB-UHFFFAOYSA-N 0 0 188.234 0.988 10 10 ACCERN O=c1c(O)coc2ccccc12 136193745 343977160 /nfs/dbraw/zinc/97/71/60/343977160.db2.gz AZIKNESYXDWYAO-UHFFFAOYSA-N 0 0 162.144 0.831 10 10 ACCERN N#C[N-][N+](=O)c1ncccn1 100190251 169091167 /nfs/dbraw/zinc/09/11/67/169091167.db2.gz CRMRTWJHEWRPNJ-MDZDMXLPSA-N 0 0 149.113 0.552 10 10 ACCERN Cc1nc(N=NN(C)C)c(C(N)=O)[nH]1 1725724 168930624 /nfs/dbraw/zinc/93/06/24/168930624.db2.gz NAEMHUQJOGACLZ-VAWYXSNFSA-N 0 0 196.214 0.377 10 10 ACCERN N=C(N=NC(=N)NCl)NCl 101143227 169133960 /nfs/dbraw/zinc/13/39/60/169133960.db2.gz PMPQRINMBYHVSP-KTKRTIGZSA-N 0 0 183.002 0.795 10 10 in-man ACCERN N=Nc1ccc(S(N)(=O)=O)cc1 39053965 169144994 /nfs/dbraw/zinc/14/49/94/169144994.db2.gz UNIHIQDMSWDAQH-UHFFFAOYSA-N 0 0 185.208 0.996 10 10 ACCERN N#[N+]C=C([O-])CCCC=C([O-])C[N+]#N 96257595 169145498 /nfs/dbraw/zinc/14/54/98/169145498.db2.gz IBGXSFUOPLBJBP-UHFFFAOYSA-N 0 0 196.210 0.305 10 10 ACCERN NC(=O)/C=C/c1cc(O)c(O)cc1O 44258795 169145728 /nfs/dbraw/zinc/14/57/28/169145728.db2.gz PUBRDPCJMLSIND-OWOJBTEDSA-N 0 0 195.174 0.302 10 10 ACCERN NC(=O)/C=C/c1cccc(O)c1O 44258376 169145785 /nfs/dbraw/zinc/14/57/85/169145785.db2.gz XRPMYKSWZAEMLA-SNAWJCMRSA-N 0 0 179.175 0.596 10 10 ACCERN NC(=O)/C=C/c1ccc(O)c(O)c1O 44258380 169146836 /nfs/dbraw/zinc/14/68/36/169146836.db2.gz DQUMHZNROIJRAN-DUXPYHPUSA-N 0 0 195.174 0.302 10 10 ACCERN NC(=O)C[C@@H]([NH3+])c1c([O-])cccc1F 44254820 169152677 /nfs/dbraw/zinc/15/26/77/169152677.db2.gz WWKIMPALIVSSOG-ZCFIWIBFSA-N 0 0 198.197 0.407 10 10 ACCERN NC(=O)COCc1ccc(N)cc1 19967270 169152710 /nfs/dbraw/zinc/15/27/10/169152710.db2.gz APTFCXFYXKVHLZ-UHFFFAOYSA-N 0 0 180.207 0.271 10 10 ACCERN NC(=O)C[C@@H]([NH3+])c1ccc(F)cc1[O-] 44256135 169153389 /nfs/dbraw/zinc/15/33/89/169153389.db2.gz PYNCFMXDPWCQMV-SSDOTTSWSA-N 0 0 198.197 0.407 10 10 ACCERN NC(=O)C[C@@H]([NH3+])c1cccc(F)c1[O-] 44250395 169153604 /nfs/dbraw/zinc/15/36/04/169153604.db2.gz MLACAXWFOIOBLM-SSDOTTSWSA-N 0 0 198.197 0.407 10 10 ACCERN NC(=O)C[C@H]([NH3+])c1ccc(F)cc1[O-] 44256138 169154641 /nfs/dbraw/zinc/15/46/41/169154641.db2.gz PYNCFMXDPWCQMV-ZETCQYMHSA-N 0 0 198.197 0.407 10 10 ACCERN NC(=O)C[C@H]([NH3+])c1c([O-])cccc1F 44254823 169154950 /nfs/dbraw/zinc/15/49/50/169154950.db2.gz WWKIMPALIVSSOG-LURJTMIESA-N 0 0 198.197 0.407 10 10 ACCERN NC(=O)C[C@H]([NH3+])c1cccc(F)c1[O-] 44250397 169155191 /nfs/dbraw/zinc/15/51/91/169155191.db2.gz MLACAXWFOIOBLM-ZETCQYMHSA-N 0 0 198.197 0.407 10 10 ACCERN NC(=O)N1C(=O)Cc2cc(N)ccc21 34113292 169156179 /nfs/dbraw/zinc/15/61/79/169156179.db2.gz JIQWNLUFSNXDGO-UHFFFAOYSA-N 0 0 191.190 0.237 10 10 ACCERN NC(=O)NCc1cc(N)ccc1O 36743747 169158221 /nfs/dbraw/zinc/15/82/21/169158221.db2.gz KSYMAYXWPFZTAZ-UHFFFAOYSA-N 0 0 181.195 0.143 10 10 ACCERN NC(=O)NCCOc1ccc(N)cc1 38079628 169158265 /nfs/dbraw/zinc/15/82/65/169158265.db2.gz HKJXPSONXXAPDC-UHFFFAOYSA-N 0 0 195.222 0.316 10 10 ACCERN NC(=O)NCCc1ccc(N)cc1 40675730 169158542 /nfs/dbraw/zinc/15/85/42/169158542.db2.gz GLTFGFJSANXLLE-UHFFFAOYSA-N 0 0 179.223 0.480 10 10 ACCERN NC(=O)OCc1ccc(N)cc1 27526664 169160218 /nfs/dbraw/zinc/16/02/18/169160218.db2.gz BQQGAGGSEMLWRS-UHFFFAOYSA-N 0 0 166.180 0.864 10 10 ACCERN NC(=O)C1=C2CCCC2C(=O)NC1=O 75595643 169163938 /nfs/dbraw/zinc/16/39/38/169163938.db2.gz WAFSKAZZWOMTIA-UHFFFAOYSA-N 0 0 194.190 0.080 10 10 ACCERN NC(=S)COc1ccc(N)cc1 83119174 169165792 /nfs/dbraw/zinc/16/57/92/169165792.db2.gz UHKRILNKAOXIRM-UHFFFAOYSA-N 0 0 182.248 0.934 10 10 ACCERN NC(=S)c1cc(O)c(O)c(O)c1 83341016 169166322 /nfs/dbraw/zinc/16/63/22/169166322.db2.gz JKPKBEMZGOTLOD-UHFFFAOYSA-N 0 0 185.204 0.438 10 10 ACCERN NC1=[NH+][N-]c2ncccc2-n2cccc21 39117475 169170736 /nfs/dbraw/zinc/17/07/36/169170736.db2.gz STHKBSTWSMEUCJ-UHFFFAOYSA-N 0 0 199.217 0.478 10 10 ACCERN [NH3+]CCSCC1=NCN=C1[O-] 105589861 169193632 /nfs/dbraw/zinc/19/36/32/169193632.db2.gz YXBWUAFSVHRKEZ-UHFFFAOYSA-N 0 0 173.241 0.307 10 10 ACCERN NC[C@@H]([NH3+])c1ccc(C(=O)[O-])cc1O 72200463 169202348 /nfs/dbraw/zinc/20/23/48/169202348.db2.gz PXLRIJJYTFNEAL-SSDOTTSWSA-N 0 0 196.206 0.049 10 10 ACCERN NC[C@@H]([NH3+])c1ccc(F)c(F)c1[O-] 72200317 169202644 /nfs/dbraw/zinc/20/26/44/169202644.db2.gz AUGUARCGTPNTJC-ZCFIWIBFSA-N 0 0 188.177 0.629 10 10 ACCERN NC[C@@H]([NH3+])c1cc(F)cc(F)c1[O-] 72200305 169202720 /nfs/dbraw/zinc/20/27/20/169202720.db2.gz IKUHYUJZFTWAJV-SSDOTTSWSA-N 0 0 188.177 0.629 10 10 ACCERN NC[C@@H]([NH3+])c1cc(F)c(F)cc1[O-] 72200319 169202743 /nfs/dbraw/zinc/20/27/43/169202743.db2.gz AMFKLAKRPDSVHJ-SSDOTTSWSA-N 0 0 188.177 0.629 10 10 ACCERN NC[C@@H]([NH3+])c1c([O-])cccc1F 72200067 169202779 /nfs/dbraw/zinc/20/27/79/169202779.db2.gz NQYWLZLFERSBBE-ZCFIWIBFSA-N 0 0 170.187 0.490 10 10 ACCERN NC[C@@H]([NH3+])c1cccc([S-])c1O 72200231 169203081 /nfs/dbraw/zinc/20/30/81/169203081.db2.gz GSPOBFSUIXEGFB-ZCFIWIBFSA-N 0 0 184.264 0.639 10 10 ACCERN NC[C@@H]([NH3+])c1cccc([N+](=O)[O-])c1[O-] 72200513 169203127 /nfs/dbraw/zinc/20/31/27/169203127.db2.gz MEJUFARNFJDBNN-ZCFIWIBFSA-N 0 0 197.194 0.259 10 10 ACCERN NC[C@@H]([NH3+])c1ccc(F)cc1[O-] 72200073 169203202 /nfs/dbraw/zinc/20/32/02/169203202.db2.gz JMOJJFOTIKWPIQ-SSDOTTSWSA-N 0 0 170.187 0.490 10 10 ACCERN NC[C@@H]([NH3+])c1cc(C(=O)[O-])ccc1O 72200469 169203207 /nfs/dbraw/zinc/20/32/07/169203207.db2.gz UKJJFEFFCDUENE-SSDOTTSWSA-N 0 0 196.206 0.049 10 10 ACCERN NC[C@@H]([NH3+])c1cccc(C(=O)[O-])c1O 72200465 169203219 /nfs/dbraw/zinc/20/32/19/169203219.db2.gz XAHJXLZHGGBZAX-SSDOTTSWSA-N 0 0 196.206 0.049 10 10 ACCERN NC[C@@H]([NH3+])c1ccc([S-])cc1O 72200233 169203491 /nfs/dbraw/zinc/20/34/91/169203491.db2.gz LVPPVPVBZFYEQX-SSDOTTSWSA-N 0 0 184.264 0.639 10 10 ACCERN NC[C@@H]([NH3+])c1c([O-])cc(F)cc1F 72200313 169203535 /nfs/dbraw/zinc/20/35/35/169203535.db2.gz LQMRAMIFSFYYDH-ZCFIWIBFSA-N 0 0 188.177 0.629 10 10 ACCERN NC[C@@H]([NH3+])c1c(F)ccc(F)c1[O-] 72200315 169203607 /nfs/dbraw/zinc/20/36/07/169203607.db2.gz KXHVOCHTBUCEOP-ZCFIWIBFSA-N 0 0 188.177 0.629 10 10 ACCERN NC[C@@H]([NH3+])c1cccc(F)c1[O-] 72200071 169203610 /nfs/dbraw/zinc/20/36/10/169203610.db2.gz BVRYOIHXFRBVSP-SSDOTTSWSA-N 0 0 170.187 0.490 10 10 ACCERN NC[C@@H]([NH3+])c1cc([S-])ccc1O 72200235 169203731 /nfs/dbraw/zinc/20/37/31/169203731.db2.gz NIBSDJHQCJUCCD-SSDOTTSWSA-N 0 0 184.264 0.639 10 10 ACCERN NC[C@@H]([NH3+])c1cc([N+](=O)[O-])ccc1[O-] 72200511 169203995 /nfs/dbraw/zinc/20/39/95/169203995.db2.gz CMJKEDPPKOGYSV-SSDOTTSWSA-N 0 0 197.194 0.259 10 10 ACCERN [NH3+]C[C@@H](O)c1cccc(O)c1O 21948869 169204906 /nfs/dbraw/zinc/20/49/06/169204906.db2.gz NAAQLEYZJPJQEG-SSDOTTSWSA-N 0 0 169.180 0.090 10 10 ACCERN [NH3+]C[C@@H](O)c1cc(O)c(O)cc1F 3871196 169204987 /nfs/dbraw/zinc/20/49/87/169204987.db2.gz SBUQBFTXTZSRMH-MRVPVSSYSA-N 0 0 187.170 0.229 10 10 in-vitro ACCERN NC[C@H]([NH3+])c1cccc([S-])c1O 72200232 169212233 /nfs/dbraw/zinc/21/22/33/169212233.db2.gz GSPOBFSUIXEGFB-LURJTMIESA-N 0 0 184.264 0.639 10 10 ACCERN NC[C@H]([NH3+])c1cccc(C(=O)[O-])c1O 72200466 169212264 /nfs/dbraw/zinc/21/22/64/169212264.db2.gz XAHJXLZHGGBZAX-ZETCQYMHSA-N 0 0 196.206 0.049 10 10 ACCERN NC[C@H]([NH3+])c1c([O-])cccc1F 72200068 169212307 /nfs/dbraw/zinc/21/23/07/169212307.db2.gz NQYWLZLFERSBBE-LURJTMIESA-N 0 0 170.187 0.490 10 10 ACCERN NC[C@H]([NH3+])c1cc(F)c(F)cc1[O-] 72200320 169212335 /nfs/dbraw/zinc/21/23/35/169212335.db2.gz AMFKLAKRPDSVHJ-ZETCQYMHSA-N 0 0 188.177 0.629 10 10 ACCERN NC[C@H]([NH3+])c1c([O-])cc(F)cc1F 72200314 169212388 /nfs/dbraw/zinc/21/23/88/169212388.db2.gz LQMRAMIFSFYYDH-LURJTMIESA-N 0 0 188.177 0.629 10 10 ACCERN NC[C@H]([NH3+])c1ccc([S-])cc1O 72200234 169212506 /nfs/dbraw/zinc/21/25/06/169212506.db2.gz LVPPVPVBZFYEQX-ZETCQYMHSA-N 0 0 184.264 0.639 10 10 ACCERN NC[C@H]([NH3+])c1ccc(C(=O)[O-])cc1O 72200464 169212630 /nfs/dbraw/zinc/21/26/30/169212630.db2.gz PXLRIJJYTFNEAL-ZETCQYMHSA-N 0 0 196.206 0.049 10 10 ACCERN NC[C@H]([NH3+])c1ccc(F)c(F)c1[O-] 72200318 169212675 /nfs/dbraw/zinc/21/26/75/169212675.db2.gz AUGUARCGTPNTJC-LURJTMIESA-N 0 0 188.177 0.629 10 10 ACCERN NC[C@H]([NH3+])c1cc([S-])ccc1O 72200236 169212689 /nfs/dbraw/zinc/21/26/89/169212689.db2.gz NIBSDJHQCJUCCD-ZETCQYMHSA-N 0 0 184.264 0.639 10 10 ACCERN NC[C@H]([NH3+])c1cc(F)cc(F)c1[O-] 72200306 169212806 /nfs/dbraw/zinc/21/28/06/169212806.db2.gz IKUHYUJZFTWAJV-ZETCQYMHSA-N 0 0 188.177 0.629 10 10 ACCERN NC[C@H]([NH3+])c1ccc(F)cc1[O-] 72200074 169212984 /nfs/dbraw/zinc/21/29/84/169212984.db2.gz JMOJJFOTIKWPIQ-ZETCQYMHSA-N 0 0 170.187 0.490 10 10 ACCERN NC[C@H]([NH3+])c1cc(C(=O)[O-])ccc1O 72200470 169212995 /nfs/dbraw/zinc/21/29/95/169212995.db2.gz UKJJFEFFCDUENE-ZETCQYMHSA-N 0 0 196.206 0.049 10 10 ACCERN NC[C@H]([NH3+])c1cccc(F)c1[O-] 72200072 169213135 /nfs/dbraw/zinc/21/31/35/169213135.db2.gz BVRYOIHXFRBVSP-ZETCQYMHSA-N 0 0 170.187 0.490 10 10 ACCERN NC[C@H]([NH3+])c1c(F)ccc(F)c1[O-] 72200316 169213270 /nfs/dbraw/zinc/21/32/70/169213270.db2.gz KXHVOCHTBUCEOP-LURJTMIESA-N 0 0 188.177 0.629 10 10 ACCERN NC[C@H]([NH3+])c1cc([N+](=O)[O-])ccc1[O-] 72200512 169213283 /nfs/dbraw/zinc/21/32/83/169213283.db2.gz CMJKEDPPKOGYSV-ZETCQYMHSA-N 0 0 197.194 0.259 10 10 ACCERN NC[C@H]([NH3+])c1cccc([N+](=O)[O-])c1[O-] 72200514 169213394 /nfs/dbraw/zinc/21/33/94/169213394.db2.gz MEJUFARNFJDBNN-LURJTMIESA-N 0 0 197.194 0.259 10 10 ACCERN [NH3+]Cc1c(O)cccc1C(=O)[O-] 95724249 169218591 /nfs/dbraw/zinc/21/85/91/169218591.db2.gz IUSSNGNLJJHSOS-UHFFFAOYSA-N 0 0 167.164 0.549 10 10 ACCERN [NH3+]Cc1cc(O)c([O-])c([N+](=O)[O-])c1 83340879 169219875 /nfs/dbraw/zinc/21/98/75/169219875.db2.gz CCIXRQTULSKVPU-UHFFFAOYSA-N 0 0 184.151 0.465 10 10 ACCERN [NH3+]Cc1cc([O-])c(O)cc1[N+](=O)[O-] 238730456 169220477 /nfs/dbraw/zinc/22/04/77/169220477.db2.gz ZGJWODUWCHIEAQ-UHFFFAOYSA-N 0 0 184.151 0.465 10 10 ACCERN [NH3+]Cc1cccc([N+](=O)[O-])c1[O-] 40766972 169224536 /nfs/dbraw/zinc/22/45/36/169224536.db2.gz BTDDBUWKJWVUGP-UHFFFAOYSA-N 0 0 168.152 0.759 10 10 ACCERN NNCc1cccc(F)c1O 39125667 169236547 /nfs/dbraw/zinc/23/65/47/169236547.db2.gz UMMGKHHAMAGFHT-UHFFFAOYSA-N 0 0 156.160 0.495 10 10 ACCERN NOCc1ccc(O)c(O)c1 33505808 169239929 /nfs/dbraw/zinc/23/99/29/169239929.db2.gz AKADSHRRKRYVKN-UHFFFAOYSA-N 0 0 155.153 0.488 10 10 ACCERN [NH3+][C@@H](CCO)c1cccc(F)c1[O-] 44232087 169244102 /nfs/dbraw/zinc/24/41/02/169244102.db2.gz AJDAXMKYWWKSOM-QMMMGPOBSA-N 0 0 185.198 0.914 10 10 ACCERN [NH3+][C@@H](CCO)c1ccc(F)cc1[O-] 44236105 169244478 /nfs/dbraw/zinc/24/44/78/169244478.db2.gz ILXAPGNUCMRNRZ-QMMMGPOBSA-N 0 0 185.198 0.914 10 10 ACCERN [NH3+][C@@H](CO)c1ccc(F)c(F)c1[O-] 72197644 169245449 /nfs/dbraw/zinc/24/54/49/169245449.db2.gz PJIZNTYCWGPYRI-LURJTMIESA-N 0 0 189.161 0.663 10 10 ACCERN [NH3+][C@@H](CO)c1c([O-])cc(F)cc1F 72197641 169245464 /nfs/dbraw/zinc/24/54/64/169245464.db2.gz ZYPUUBUOQYABNY-LURJTMIESA-N 0 0 189.161 0.663 10 10 ACCERN [NH3+][C@@H](CO)c1c([O-])cccc1F 72197349 169245532 /nfs/dbraw/zinc/24/55/32/169245532.db2.gz GQIKLDFCXCCCGM-LURJTMIESA-N 0 0 171.171 0.523 10 10 ACCERN [NH3+][C@@H](CO)c1ccc(C(=O)[O-])cc1O 72197792 169245725 /nfs/dbraw/zinc/24/57/25/169245725.db2.gz NCKJSXYZTDXWIP-ZETCQYMHSA-N 0 0 197.190 0.083 10 10 ACCERN [NH3+][C@@H](CO)c1cc([S-])ccc1O 72197551 169245847 /nfs/dbraw/zinc/24/58/47/169245847.db2.gz CXASZHPKWIIALC-ZETCQYMHSA-N 0 0 185.248 0.673 10 10 ACCERN [NH3+][C@@H](CO)c1ccc([S-])cc1O 72197549 169245860 /nfs/dbraw/zinc/24/58/60/169245860.db2.gz VNGMHKUPUOYBLC-ZETCQYMHSA-N 0 0 185.248 0.673 10 10 ACCERN [NH3+][C@@H](CO)c1cc([N+](=O)[O-])ccc1[O-] 72197843 169245965 /nfs/dbraw/zinc/24/59/65/169245965.db2.gz RWTUNZFDHXPNIL-ZETCQYMHSA-N 0 0 198.178 0.293 10 10 ACCERN [NH3+][C@@H](CO)c1cc(F)cc(F)c1[O-] 72197633 169246077 /nfs/dbraw/zinc/24/60/77/169246077.db2.gz NSKPQRXMWXSBBM-ZETCQYMHSA-N 0 0 189.161 0.663 10 10 ACCERN [NH3+][C@@H](CO)c1cc(C(=O)[O-])ccc1O 72197796 169246117 /nfs/dbraw/zinc/24/61/17/169246117.db2.gz ZIWCQTHOHRYIAO-ZETCQYMHSA-N 0 0 197.190 0.083 10 10 ACCERN [NH3+][C@@H](CO)c1cccc(F)c1[O-] 72197353 169246383 /nfs/dbraw/zinc/24/63/83/169246383.db2.gz VYDMPHAABWGGEF-ZETCQYMHSA-N 0 0 171.171 0.523 10 10 ACCERN [NH3+][C@@H](CO)c1cc(F)c(F)cc1[O-] 72197646 169246411 /nfs/dbraw/zinc/24/64/11/169246411.db2.gz RSBKASBSLHFRBC-ZETCQYMHSA-N 0 0 189.161 0.663 10 10 ACCERN [NH3+][C@@H](CO)c1c(F)ccc(F)c1[O-] 72191306 169246467 /nfs/dbraw/zinc/24/64/67/169246467.db2.gz FOUPOVKPQAQMFQ-LURJTMIESA-N 0 0 189.161 0.663 10 10 ACCERN [NH3+][C@@H](CO)c1cccc([S-])c1O 72197547 169246526 /nfs/dbraw/zinc/24/65/26/169246526.db2.gz SADSEJIRKJTGOB-LURJTMIESA-N 0 0 185.248 0.673 10 10 ACCERN [NH3+][C@@H](CO)c1cccc([N+](=O)[O-])c1[O-] 72197845 169246699 /nfs/dbraw/zinc/24/66/99/169246699.db2.gz RMAQJQJDWMUIPQ-LURJTMIESA-N 0 0 198.178 0.293 10 10 ACCERN [NH3+][C@@H](CO)c1cccc(C(=O)[O-])c1O 72197798 169246854 /nfs/dbraw/zinc/24/68/54/169246854.db2.gz GMHIWONJAWOKFA-ZETCQYMHSA-N 0 0 197.190 0.083 10 10 ACCERN N[C@@H](c1nnco1)c1ccccc1O 83341621 169249142 /nfs/dbraw/zinc/24/91/42/169249142.db2.gz LBVHAUMPAAPLKJ-MRVPVSSYSA-N 0 0 191.190 0.823 10 10 ACCERN [NH3+][C@H](C(=O)[O-])c1cccc(O)c1O 72191051 169261963 /nfs/dbraw/zinc/26/19/63/169261963.db2.gz JMSRAXNLRALVPC-LURJTMIESA-N 0 0 183.163 0.182 10 10 ACCERN [NH3+][C@H](C(=O)[O-])c1c(O)cccc1O 72191052 169262664 /nfs/dbraw/zinc/26/26/64/169262664.db2.gz ZUTDNRIFZVMKSK-ZETCQYMHSA-N 0 0 183.163 0.182 10 10 ACCERN [NH3+][C@H](CCO)c1ccc(F)cc1[O-] 44236101 169265070 /nfs/dbraw/zinc/26/50/70/169265070.db2.gz ILXAPGNUCMRNRZ-MRVPVSSYSA-N 0 0 185.198 0.914 10 10 ACCERN [NH3+][C@H](CCO)c1cccc(F)c1[O-] 44232083 169265726 /nfs/dbraw/zinc/26/57/26/169265726.db2.gz AJDAXMKYWWKSOM-MRVPVSSYSA-N 0 0 185.198 0.914 10 10 ACCERN [NH3+][C@H](CCO)c1c([O-])cccc1F 44235193 169265729 /nfs/dbraw/zinc/26/57/29/169265729.db2.gz WKUXXSZFQPXHKC-SSDOTTSWSA-N 0 0 185.198 0.914 10 10 ACCERN [NH3+][C@H](CO)c1c([O-])cc(F)cc1F 72197640 169266081 /nfs/dbraw/zinc/26/60/81/169266081.db2.gz ZYPUUBUOQYABNY-ZCFIWIBFSA-N 0 0 189.161 0.663 10 10 ACCERN [NH3+][C@H](CO)c1c([O-])cccc1F 72197348 169266150 /nfs/dbraw/zinc/26/61/50/169266150.db2.gz GQIKLDFCXCCCGM-ZCFIWIBFSA-N 0 0 171.171 0.523 10 10 ACCERN [NH3+][C@H](CO)c1cccc([N+](=O)[O-])c1[O-] 72197844 169266194 /nfs/dbraw/zinc/26/61/94/169266194.db2.gz RMAQJQJDWMUIPQ-ZCFIWIBFSA-N 0 0 198.178 0.293 10 10 ACCERN [NH3+][C@H](CO)c1cccc(C(=O)[O-])c1O 72197797 169266216 /nfs/dbraw/zinc/26/62/16/169266216.db2.gz GMHIWONJAWOKFA-SSDOTTSWSA-N 0 0 197.190 0.083 10 10 ACCERN [NH3+][C@H](CO)c1cc(F)cc(F)c1[O-] 72197632 169266335 /nfs/dbraw/zinc/26/63/35/169266335.db2.gz NSKPQRXMWXSBBM-SSDOTTSWSA-N 0 0 189.161 0.663 10 10 ACCERN [NH3+][C@H](CO)c1cccc([S-])c1O 72197546 169266460 /nfs/dbraw/zinc/26/64/60/169266460.db2.gz SADSEJIRKJTGOB-ZCFIWIBFSA-N 0 0 185.248 0.673 10 10 ACCERN [NH3+][C@H](CO)c1cc(C(=O)[O-])ccc1O 72197795 169266494 /nfs/dbraw/zinc/26/64/94/169266494.db2.gz ZIWCQTHOHRYIAO-SSDOTTSWSA-N 0 0 197.190 0.083 10 10 ACCERN [NH3+][C@H](CO)c1cc(F)c(F)cc1[O-] 72197645 169266512 /nfs/dbraw/zinc/26/65/12/169266512.db2.gz RSBKASBSLHFRBC-SSDOTTSWSA-N 0 0 189.161 0.663 10 10 ACCERN [NH3+][C@H](CO)c1c(F)ccc(F)c1[O-] 72197642 169266683 /nfs/dbraw/zinc/26/66/83/169266683.db2.gz FOUPOVKPQAQMFQ-ZCFIWIBFSA-N 0 0 189.161 0.663 10 10 ACCERN [NH3+][C@H](CO)c1ccc(F)c(F)c1[O-] 72197643 169266783 /nfs/dbraw/zinc/26/67/83/169266783.db2.gz PJIZNTYCWGPYRI-ZCFIWIBFSA-N 0 0 189.161 0.663 10 10 ACCERN [NH3+][C@H](CO)c1ccc(C(=O)[O-])cc1O 72197791 169266914 /nfs/dbraw/zinc/26/69/14/169266914.db2.gz NCKJSXYZTDXWIP-SSDOTTSWSA-N 0 0 197.190 0.083 10 10 ACCERN [NH3+][C@H](CO)c1cc([S-])ccc1O 72197550 169267063 /nfs/dbraw/zinc/26/70/63/169267063.db2.gz CXASZHPKWIIALC-SSDOTTSWSA-N 0 0 185.248 0.673 10 10 ACCERN [NH3+][C@H](CO)c1cc([N+](=O)[O-])ccc1[O-] 72197842 169267229 /nfs/dbraw/zinc/26/72/29/169267229.db2.gz RWTUNZFDHXPNIL-SSDOTTSWSA-N 0 0 198.178 0.293 10 10 ACCERN [NH3+][C@H](CO)c1cccc(F)c1[O-] 72197352 169267289 /nfs/dbraw/zinc/26/72/89/169267289.db2.gz VYDMPHAABWGGEF-SSDOTTSWSA-N 0 0 171.171 0.523 10 10 ACCERN [NH3+][C@H](CO)c1ccc([S-])cc1O 72197548 169267315 /nfs/dbraw/zinc/26/73/15/169267315.db2.gz VNGMHKUPUOYBLC-SSDOTTSWSA-N 0 0 185.248 0.673 10 10 ACCERN [NH3+][C@H](CO)c1ccc(F)cc1[O-] 72197354 169267425 /nfs/dbraw/zinc/26/74/25/169267425.db2.gz IJPXZLSYUCMUFT-SSDOTTSWSA-N 0 0 171.171 0.523 10 10 ACCERN N[C@H](c1nnco1)c1ccccc1O 83341620 169270108 /nfs/dbraw/zinc/27/01/08/169270108.db2.gz LBVHAUMPAAPLKJ-QMMMGPOBSA-N 0 0 191.190 0.823 10 10 ACCERN Nc1cc(O)c(O)cc1N 34572301 169288095 /nfs/dbraw/zinc/28/80/95/169288095.db2.gz ZHIQGHXDBNQDAU-UHFFFAOYSA-N 0 0 140.142 0.262 10 10 ACCERN Nc1ccc(-n2ccnc2CO)cc1 75844647 169289774 /nfs/dbraw/zinc/28/97/74/169289774.db2.gz WNFNISXOGLNDCF-UHFFFAOYSA-N 0 0 189.218 0.947 10 10 ACCERN Nc1ccc(-n2ccncc2=O)cc1 90599560 169290121 /nfs/dbraw/zinc/29/01/21/169290121.db2.gz AGESFIMXCRGLKV-UHFFFAOYSA-N 0 0 187.202 0.815 10 10 ACCERN Nc1ccc(CNO)cc1 38864426 169291226 /nfs/dbraw/zinc/29/12/26/169291226.db2.gz YCXUGYSAMUSAGL-UHFFFAOYSA-N 0 0 138.170 0.748 10 10 ACCERN Nc1ccc(CC(=O)OCCO)cc1 41047982 169291364 /nfs/dbraw/zinc/29/13/64/169291364.db2.gz LPWBZTDGZCEGFE-UHFFFAOYSA-N 0 0 195.218 0.347 10 10 ACCERN Nc1ccc(CNC=O)cc1 34539980 169291427 /nfs/dbraw/zinc/29/14/27/169291427.db2.gz FTQOSAMFPOHXNU-UHFFFAOYSA-N 0 0 150.181 0.515 10 10 ACCERN Nc1ccc(CN2CCNC2=O)cc1 37492112 169291557 /nfs/dbraw/zinc/29/15/57/169291557.db2.gz CQDLHVMRAVYLSM-UHFFFAOYSA-N 0 0 191.234 0.794 10 10 ACCERN Nc1ccc(O[C@@H]2CCOC2=O)cc1 19817971 169292190 /nfs/dbraw/zinc/29/21/90/169292190.db2.gz QSPPBPKURWULMZ-SECBINFHSA-N 0 0 193.202 0.963 10 10 ACCERN Nc1ccc(NC(=O)CCO)cc1 36949412 169292476 /nfs/dbraw/zinc/29/24/76/169292476.db2.gz DGOHVXKHHRZMQK-UHFFFAOYSA-N 0 0 180.207 0.590 10 10 ACCERN Nc1ccc(NC[C@@H](O)CO)cc1 34380814 169292719 /nfs/dbraw/zinc/29/27/19/169292719.db2.gz XMROXKQCNKMNBG-SECBINFHSA-N 0 0 182.223 0.034 10 10 ACCERN Nc1ccc(NC(=O)CCCO)cc1 34978144 169292827 /nfs/dbraw/zinc/29/28/27/169292827.db2.gz XQJVIUBDXAZCKL-UHFFFAOYSA-N 0 0 194.234 0.980 10 10 ACCERN Nc1ccc(OC[C@@H](O)CO)cc1 5933319 169292882 /nfs/dbraw/zinc/29/28/82/169292882.db2.gz UVXFYVIGAUPIOP-QMMMGPOBSA-N 0 0 183.207 0.001 10 10 ACCERN Nc1ccc(O)c(O)c1N 75527382 169293006 /nfs/dbraw/zinc/29/30/06/169293006.db2.gz JZGCFTMOWCCCNO-UHFFFAOYSA-N 0 0 140.142 0.262 10 10 ACCERN Nc1ccc(NC[C@H](O)CO)cc1 34380813 169293019 /nfs/dbraw/zinc/29/30/19/169293019.db2.gz XMROXKQCNKMNBG-VIFPVBQESA-N 0 0 182.223 0.034 10 10 ACCERN Nc1ccc(OC[C@H](O)CO)cc1 5933318 169293138 /nfs/dbraw/zinc/29/31/38/169293138.db2.gz UVXFYVIGAUPIOP-MRVPVSSYSA-N 0 0 183.207 0.001 10 10 ACCERN Nc1ccc(O[C@H]2CCOC2=O)cc1 19817974 169293259 /nfs/dbraw/zinc/29/32/59/169293259.db2.gz QSPPBPKURWULMZ-VIFPVBQESA-N 0 0 193.202 0.963 10 10 ACCERN Nc1ccc2c(c1)NS(=O)(=O)N2 19440116 169294845 /nfs/dbraw/zinc/29/48/45/169294845.db2.gz JIRFLIJPYSOJBF-UHFFFAOYSA-N 0 0 185.208 0.351 10 10 ACCERN O=C(CO)c1ccc(O)c(O)c1 14774625 169322097 /nfs/dbraw/zinc/32/20/97/169322097.db2.gz LNZSKFZHPHBUDI-UHFFFAOYSA-N 0 0 168.148 0.273 10 10 ACCERN O=C([O-])C[NH2+]Cc1cccc(O)c1O 8732274 169340958 /nfs/dbraw/zinc/34/09/58/169340958.db2.gz SLCWLDNWVKLMFD-UHFFFAOYSA-N 0 0 197.190 0.272 10 10 ACCERN O=C([O-])C[NH2+]Cc1ccc(O)c(O)c1 36723231 169341171 /nfs/dbraw/zinc/34/11/71/169341171.db2.gz XNIIMJVOKAQSKZ-UHFFFAOYSA-N 0 0 197.190 0.272 10 10 ACCERN O=C([O-])C[NH2+]Cc1ccc(O)cc1O 8732275 169341502 /nfs/dbraw/zinc/34/15/02/169341502.db2.gz YVLFWBABTIKHBC-UHFFFAOYSA-N 0 0 197.190 0.272 10 10 ACCERN O=C1CCCCC(=O)C1=O 66309368 169370829 /nfs/dbraw/zinc/37/08/29/169370829.db2.gz UWBITYQWKQVQNN-UHFFFAOYSA-N 0 0 140.138 0.268 10 10 ACCERN O=C1CCc2ccc(O)c(O)c2O1 39289597 169377152 /nfs/dbraw/zinc/37/71/52/169377152.db2.gz MQMWTSQTEQRQDK-UHFFFAOYSA-N 0 0 180.159 0.949 10 10 ACCERN O=C1CCc2cc(O)c(O)cc2O1 34348602 169377196 /nfs/dbraw/zinc/37/71/96/169377196.db2.gz QNHQEUFMIKRNTB-UHFFFAOYSA-N 0 0 180.159 0.949 10 10 ACCERN O=C1CNCc2cc(O)c(O)cc21 71485561 169378252 /nfs/dbraw/zinc/37/82/52/169378252.db2.gz FVOGQYQWWVMEIJ-UHFFFAOYSA-N 0 0 179.175 0.384 10 10 ACCERN O=C1COc2cc(O)c(O)cc21 1757344 169379480 /nfs/dbraw/zinc/37/94/80/169379480.db2.gz RDRBEUXIJCFHCZ-UHFFFAOYSA-N 0 0 166.132 0.673 10 10 ACCERN O=C1C[C@@H](c2ccc(O)c(O)c2)N1 44256639 169381514 /nfs/dbraw/zinc/38/15/14/169381514.db2.gz UAOCAEHSLNJFFJ-LURJTMIESA-N 0 0 179.175 0.659 10 10 ACCERN O=C1C[C@H](c2ccc(O)c(O)c2)N1 44256642 169381934 /nfs/dbraw/zinc/38/19/34/169381934.db2.gz UAOCAEHSLNJFFJ-ZCFIWIBFSA-N 0 0 179.175 0.659 10 10 ACCERN O=C1Cc2ccc(O)c(O)c2N1 39115802 169384133 /nfs/dbraw/zinc/38/41/33/169384133.db2.gz ZEFIIWAFLABERS-UHFFFAOYSA-N 0 0 165.148 0.592 10 10 ACCERN O=C1Cc2cccc(O)c2CN1 145969736 169384254 /nfs/dbraw/zinc/38/42/54/169384254.db2.gz FPNXUGAWBUFHGM-UHFFFAOYSA-N 0 0 163.176 0.565 10 10 ACCERN O=C1N=NC(c2ccc(O)cc2)CN1 34225724 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184.214 0.798 10 10 ACCERN Cc1ccc(F)c([O-])c1[C@@H]([NH3+])CN 72200220 343561450 /nfs/dbraw/zinc/56/14/50/343561450.db2.gz XRVVYVHNALRBGP-ZETCQYMHSA-N 0 0 184.214 0.798 10 10 ACCERN CN1Cc2c(O)ccc(O)c2C1=O 90712795 343676813 /nfs/dbraw/zinc/67/68/13/343676813.db2.gz WZXGOCQYCNOIBY-UHFFFAOYSA-N 0 0 179.175 0.683 10 10 ACCERN O=C1N=C2C=CC=CN2C1=CO 100232334 343713222 /nfs/dbraw/zinc/71/32/22/343713222.db2.gz YRZVWGQPNXFGLS-WAYWQWQTSA-N 0 0 162.148 0.710 10 10 ACCERN CC1=NN(C)C(=O)/C1=C/N(C)C 100251222 343714114 /nfs/dbraw/zinc/71/41/14/343714114.db2.gz MOTAYSJTYMFCLP-FNORWQNLSA-N 0 0 167.212 0.280 10 10 ACCERN CCC1CC(=O)C(=O)C1 107114663 343740159 /nfs/dbraw/zinc/74/01/59/343740159.db2.gz XSVBIOHFPGTLKZ-UHFFFAOYSA-N 0 0 126.155 0.945 10 10 ACCERN O=CC1CCOC1=O 113390128 343758942 /nfs/dbraw/zinc/75/89/42/343758942.db2.gz GGRJUIXFWSHXPX-ARJAWSKDSA-N 0 0 114.100 0.375 10 10 ACCERN O=C1Cc2cc(O)ccc2C1=O 116403160 343769522 /nfs/dbraw/zinc/76/95/22/343769522.db2.gz OVNPCEABBZHRCM-UHFFFAOYSA-N 0 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CN(c1ccc(N)cc1)[S@@](C)=O 306577305 345454927 /nfs/dbraw/zinc/45/49/27/345454927.db2.gz LDTCNUBVPDDBQW-GFCCVEGCSA-N 0 0 184.264 0.999 10 10 ACCERN Nc1ccc(O[C@H]2COC[C@@H]2O)cc1 306674214 345536176 /nfs/dbraw/zinc/53/61/76/345536176.db2.gz PURXWVMCBCGYJL-UWVGGRQHSA-N 0 0 195.218 0.407 10 10 ACCERN Nc1ccc(O[C@@H]2COC[C@H]2O)cc1 306674213 345536351 /nfs/dbraw/zinc/53/63/51/345536351.db2.gz PURXWVMCBCGYJL-NXEZZACHSA-N 0 0 195.218 0.407 10 10 ACCERN Nc1ccc(O[C@@H]2COC[C@@H]2O)cc1 306674215 345536424 /nfs/dbraw/zinc/53/64/24/345536424.db2.gz PURXWVMCBCGYJL-VHSXEESVSA-N 0 0 195.218 0.407 10 10 ACCERN Nc1ccc(O[C@H]2COC[C@H]2O)cc1 306674216 345536481 /nfs/dbraw/zinc/53/64/81/345536481.db2.gz PURXWVMCBCGYJL-ZJUUUORDSA-N 0 0 195.218 0.407 10 10 ACCERN CC[S@@](=O)N=[N+]=[N-] 306826385 345640793 /nfs/dbraw/zinc/64/07/93/345640793.db2.gz AIUBRPTYFBEJIG-SSDOTTSWSA-N 0 0 119.149 0.980 10 10 ACCERN CC[S@](=O)N=[N+]=[N-] 306826387 345640839 /nfs/dbraw/zinc/64/08/39/345640839.db2.gz 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COC(=O)[C@@H](NO)c1ccccc1O 308365066 346293246 /nfs/dbraw/zinc/29/32/46/346293246.db2.gz MNQJKTXXIRIBRU-QMMMGPOBSA-N 0 0 197.190 0.585 10 10 ACCERN COC(=O)[C@H](NO)c1ccccc1O 308365065 346293416 /nfs/dbraw/zinc/29/34/16/346293416.db2.gz MNQJKTXXIRIBRU-MRVPVSSYSA-N 0 0 197.190 0.585 10 10 ACCERN OCC[C@@H](NO)c1ccc(O)c(O)c1 308383070 346295242 /nfs/dbraw/zinc/29/52/42/346295242.db2.gz YXJCYKRJJDOEML-SSDOTTSWSA-N 0 0 199.206 0.500 10 10 ACCERN [N-]=[N+]=NC1CN(C(=O)c2c[nH]cn2)C1 409422652 346679418 /nfs/dbraw/zinc/67/94/18/346679418.db2.gz HEBFCLDZXZRKOW-UHFFFAOYSA-N 0 0 192.182 0.544 10 10 ACCERN Nc1ccc(N2CC(CO)C2)cc1 409428302 346687109 /nfs/dbraw/zinc/68/71/09/346687109.db2.gz MDHGFOPLVFXZPS-UHFFFAOYSA-N 0 0 178.235 0.697 10 10 ACCERN N#[N+][N-]CCn1[nH]ccc1=O 409437887 346701775 /nfs/dbraw/zinc/70/17/75/346701775.db2.gz JPGVQSLPONMLOK-UHFFFAOYSA-N 0 0 153.145 0.899 10 10 ACCERN COC(=O)Nc1ccc(O)c(O)c1O 584606445 346722541 /nfs/dbraw/zinc/72/25/41/346722541.db2.gz 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/nfs/dbraw/zinc/35/14/75/351351475.db2.gz YTOOYHLEZTUFKK-UHFFFAOYSA-N 0 0 152.109 0.634 10 10 ACCERN O=Cc1c(O)ccc(O)c1O 14775515 351375779 /nfs/dbraw/zinc/37/57/79/351375779.db2.gz PYVBGEUEQLAGGN-UHFFFAOYSA-N 0 0 154.121 0.616 10 10 ACCERN S=C(c1ncc[nH]1)c1ncc[nH]1 14989399 351376578 /nfs/dbraw/zinc/37/65/78/351376578.db2.gz SIISYXWWQBUDOP-UHFFFAOYSA-N 0 0 178.220 0.899 10 10 ACCERN CNC([O-])=N[N+](=O)C(C)(C)[N+](=O)[O-] 19328162 351389642 /nfs/dbraw/zinc/38/96/42/351389642.db2.gz INASZDBSFOETKK-FPLPWBNLSA-N 0 0 190.159 0.301 10 10 ACCERN Oc1ccc([C@H]2COCCN2)cc1O 32173419 351426340 /nfs/dbraw/zinc/42/63/40/351426340.db2.gz QTYFYQRBBIJXTG-MRVPVSSYSA-N 0 0 195.218 0.759 10 10 ACCERN Oc1ccc([C@@H]2COCCN2)cc1O 32173417 351426812 /nfs/dbraw/zinc/42/68/12/351426812.db2.gz QTYFYQRBBIJXTG-QMMMGPOBSA-N 0 0 195.218 0.759 10 10 ACCERN S=C1C=CC=CC1=C1NCCN1 33927133 351433757 /nfs/dbraw/zinc/43/37/57/351433757.db2.gz IREGZEDWCSKCEK-UHFFFAOYSA-N 0 0 178.260 0.887 10 10 ACCERN ONCc1ccc(O)cc1O 38433814 351481213 /nfs/dbraw/zinc/48/12/13/351481213.db2.gz MVJGVEVPAGILEY-UHFFFAOYSA-N 0 0 155.153 0.577 10 10 ACCERN OCc1ccc(O)c(O)c1F 39125484 351494493 /nfs/dbraw/zinc/49/44/93/351494493.db2.gz MEYFQTVFAKZXHG-UHFFFAOYSA-N 0 0 158.128 0.729 10 10 ACCERN OCc1cc(O)c(O)c(F)c1 39129443 351494621 /nfs/dbraw/zinc/49/46/21/351494621.db2.gz CVINNDRXFCFDAG-UHFFFAOYSA-N 0 0 158.128 0.729 10 10 ACCERN S=C1C=c2[nH]c(=S)[nH]c2=C1 39132969 351495037 /nfs/dbraw/zinc/49/50/37/351495037.db2.gz XEUOMSOBIHDJNT-UHFFFAOYSA-N 0 0 168.246 0.017 10 10 ACCERN [N-]=[N+]=NCCN1CCNC1=O 42390319 351521216 /nfs/dbraw/zinc/52/12/16/351521216.db2.gz YQYUBXNXFMJLAE-UHFFFAOYSA-N 0 0 155.161 0.322 10 10 in-vitro ACCERN O=c1cc2[nH][nH]cc-2cc1O 89197044 351663151 /nfs/dbraw/zinc/66/31/51/351663151.db2.gz LDIOKVBESHXFQP-UHFFFAOYSA-N 0 0 150.137 0.974 10 10 ACCERN Oc1ccc2[nH]cnc2c1O 95922816 351675668 /nfs/dbraw/zinc/67/56/68/351675668.db2.gz MPIDSSVAJQQYJS-UHFFFAOYSA-N 0 0 150.137 0.974 10 10 ACCERN S=C1C=NC=NC1 100133912 351690904 /nfs/dbraw/zinc/69/09/04/351690904.db2.gz WEWCTIXBOAKXTL-UHFFFAOYSA-N 0 0 112.157 0.469 10 10 ACCERN S=C1C=NCN=C1 100189743 351692012 /nfs/dbraw/zinc/69/20/12/351692012.db2.gz CVJYWSNWPKHDOJ-UHFFFAOYSA-N 0 0 112.157 0.469 10 10 ACCERN O=C1C[C@H](O)C(=O)c2ccccc21 137307255 351741864 /nfs/dbraw/zinc/74/18/64/351741864.db2.gz XPRGGVYAPJXOQC-VIFPVBQESA-N 0 0 176.171 0.817 10 10 ACCERN O=C1C[C@@H](O)C(=O)c2ccccc21 137307307 351741881 /nfs/dbraw/zinc/74/18/81/351741881.db2.gz XPRGGVYAPJXOQC-SECBINFHSA-N 0 0 176.171 0.817 10 10 ACCERN CCOC(=O)C(C=S)=C(C)N 200430065 351780501 /nfs/dbraw/zinc/78/05/01/351780501.db2.gz VRGHVBKSYUATAR-AATRIKPKSA-N 0 0 173.237 0.782 10 10 ACCERN N#[N+][N-]S(=O)(=O)c1cc[nH]n1 223534035 351795260 /nfs/dbraw/zinc/79/52/60/351795260.db2.gz FNPVDVCAHLHLJR-UHFFFAOYSA-N 0 0 173.157 0.409 10 10 ACCERN [N-]=[N+]=NCc1nc[nH]n1 238593817 351822662 /nfs/dbraw/zinc/82/26/62/351822662.db2.gz RHTZPJYFLJLSHY-UHFFFAOYSA-N 0 0 124.107 0.615 10 10 ACCERN [N-]=[N+]=NC[C@H]1[NH2+]CCc2nc[nH]c21 575457568 352232623 /nfs/dbraw/zinc/23/26/23/352232623.db2.gz MQDPWNLKBUOYLJ-ZCFIWIBFSA-N 0 0 178.199 0.907 10 10 ACCERN [N-]=[N+]=NC[C@@H]1[NH2+]CCc2nc[nH]c21 575457567 352232727 /nfs/dbraw/zinc/23/27/27/352232727.db2.gz MQDPWNLKBUOYLJ-LURJTMIESA-N 0 0 178.199 0.907 10 10 ACCERN N#CNCc1ccc(N)cc1 575498716 352396264 /nfs/dbraw/zinc/39/62/64/352396264.db2.gz XRZDNICSBUCCSB-UHFFFAOYSA-N 0 0 147.181 0.839 10 10 ACCERN O=C1CCC2(CC2)C1=O 575590524 352827944 /nfs/dbraw/zinc/82/79/44/352827944.db2.gz SMLRJRZRKOOMLQ-UHFFFAOYSA-N 0 0 124.139 0.699 10 10 ACCERN [N-]=[N+]=NCCCNC(=O)c1cn[nH]n1 87601933 371653585 /nfs/dbraw/zinc/65/35/85/371653585.db2.gz HSQGTFDSBVZPKO-UHFFFAOYSA-N 0 0 195.186 0.235 10 10 ACCERN CCOC(=O)/C=C(\C)N=NC(N)=O 256086915 371739280 /nfs/dbraw/zinc/73/92/80/371739280.db2.gz DZKJGHCQIBAZFI-MIWUCIRRSA-N 0 0 185.183 0.984 10 10 ACCERN CSCC(=O)C(C)=O 307136451 371773230 /nfs/dbraw/zinc/77/32/30/371773230.db2.gz USBRUYCQQXCPGF-UHFFFAOYSA-N 0 0 132.184 0.508 10 10 ACCERN CO[C@@H]1C=C[C@@](OC)([C@H](C)O)O1 4282920 375287637 /nfs/dbraw/zinc/28/76/37/375287637.db2.gz OHXZDCYIALCSNL-FXQIFTODSA-N 0 0 174.196 0.269 10 10 ACCERN Oc1ccccc1Nc1nn[nH]n1 575567662 410105679 /nfs/dbraw/zinc/10/56/79/410105679.db2.gz WZFDECYBNYVJPL-UHFFFAOYSA-N 0 0 177.167 0.649 10 10 ACCERN Cc1nc(=O)c2cc(O)c(O)cc2[nH]1 142065902 573113774 /nfs/dbraw/zinc/11/37/74/573113774.db2.gz UFRYRAIHSWVIJF-UHFFFAOYSA-N 0 0 192.174 0.643 10 10 ACCERN CN(C)C(=O)c1cc(O)c(O)cc1O 238314507 573239350 /nfs/dbraw/zinc/23/93/50/573239350.db2.gz IJFKBZSRWOWHDY-UHFFFAOYSA-N 0 0 197.190 0.505 10 10 ACCERN COC1=CCC(=O)NC1=O 258622437 573294475 /nfs/dbraw/zinc/29/44/75/573294475.db2.gz WULRHGSYSMOSNH-UHFFFAOYSA-N 0 0 141.126 0.501 10 10 ACCERN C[C@H](O)[C@@H](O)CNc1ccc(N)cc1 717341902 573302954 /nfs/dbraw/zinc/30/29/54/573302954.db2.gz AMCFBLDEDXJWQA-XVKPBYJWSA-N 0 0 196.250 0.422 10 10 ACCERN C[NH2+][C@@H](CO)c1cc([S-])ccc1O 238364826 573347875 /nfs/dbraw/zinc/34/78/75/573347875.db2.gz BELOOKFZGLBZFF-QMMMGPOBSA-N 0 0 199.275 0.934 10 10 ACCERN CO[C@@H](C(N)=O)c1cccc(O)c1O 238365266 573347925 /nfs/dbraw/zinc/34/79/25/573347925.db2.gz RKUWRCMWEHAQJO-MRVPVSSYSA-N 0 0 197.190 0.271 10 10 ACCERN OCc1cccc(CNO)c1O 258009947 573357206 /nfs/dbraw/zinc/35/72/06/573357206.db2.gz MUYSFLDJQNTMNG-UHFFFAOYSA-N 0 0 169.180 0.363 10 10 ACCERN COC[C@H]([NH3+])c1cc([O-])[nH]c(=O)c1 238360598 573361935 /nfs/dbraw/zinc/36/19/35/573361935.db2.gz RVJAKMLGNATDOO-LURJTMIESA-N 0 0 184.195 0.139 10 10 ACCERN Cc1cc([C@H]([NH3+])C(=O)[O-])c(O)cc1O 214870905 573370132 /nfs/dbraw/zinc/37/01/32/573370132.db2.gz DLLPPJKHWIMKMS-QMMMGPOBSA-N 0 0 197.190 0.491 10 10 ACCERN Cc1cc(C(=O)CN)cc(O)c1O 258015962 573371414 /nfs/dbraw/zinc/37/14/14/573371414.db2.gz NPTLZDOFGVDGCC-UHFFFAOYSA-N 0 0 181.191 0.548 10 10 ACCERN Nc1ccc(CCN2CC(O)C2)cc1 107135897 573371507 /nfs/dbraw/zinc/37/15/07/573371507.db2.gz DBZDAFKHZNMYMO-UHFFFAOYSA-N 0 0 192.262 0.488 10 10 ACCERN C[C@]([NH3+])(CO)c1c([O-])cccc1F 211721809 573388668 /nfs/dbraw/zinc/38/86/68/573388668.db2.gz MVVKAZKYVCTMTI-VIFPVBQESA-N 0 0 185.198 0.698 10 10 ACCERN COc1cc(C=O)c(O)c(O)c1OC 238386821 573398877 /nfs/dbraw/zinc/39/88/77/573398877.db2.gz ROHKEOMIRAJRMZ-UHFFFAOYSA-N 0 0 198.174 0.928 10 10 ACCERN COC(=O)C(C=O)CC(C)=O 118647810 573412735 /nfs/dbraw/zinc/41/27/35/573412735.db2.gz VOUSUSQFFLMQAC-XQRVVYSFSA-N 0 0 158.153 0.580 10 10 ACCERN [NH3+]C[C@H](C(=O)[O-])c1cccc(O)c1O 258024801 573420430 /nfs/dbraw/zinc/42/04/30/573420430.db2.gz IPGDMFFIXWBLSO-LURJTMIESA-N 0 0 197.190 0.225 10 10 ACCERN COc1cc(O)c(C=O)c(O)c1O 238390571 573424463 /nfs/dbraw/zinc/42/44/63/573424463.db2.gz AUZUORIKUYUBPD-UHFFFAOYSA-N 0 0 184.147 0.625 10 10 ACCERN CN(C=O)Cc1ccccc1O 83145583 573427229 /nfs/dbraw/zinc/42/72/29/573427229.db2.gz TUFKLIXEMACCPP-UHFFFAOYSA-N 0 0 165.192 0.980 10 10 ACCERN O=C([O-])[C@@H]1C[NH2+][C@H]1c1ccccc1O 257820691 573470888 /nfs/dbraw/zinc/47/08/88/573470888.db2.gz FVKFRXPOXQAENI-APPZFPTMSA-N 0 0 193.202 0.737 10 10 ACCERN CONCc1ccc(O)cc1O 75067628 573474053 /nfs/dbraw/zinc/47/40/53/573474053.db2.gz OENKROFOMQWUGA-UHFFFAOYSA-N 0 0 169.180 0.749 10 10 ACCERN O=C([O-])[C@@H]1C[NH2+][C@@H]1c1ccccc1O 257820696 573474322 /nfs/dbraw/zinc/47/43/22/573474322.db2.gz FVKFRXPOXQAENI-VXNVDRBHSA-N 0 0 193.202 0.737 10 10 ACCERN [NH3+][C@](CF)(C(=O)[O-])c1ccccc1O 257822210 573500560 /nfs/dbraw/zinc/50/05/60/573500560.db2.gz DOVZCTFIWPTUQL-VIFPVBQESA-N 0 0 199.181 0.600 10 10 ACCERN Cc1cc(O)c([C@H]([NH3+])[C@@H](C)O)cc1O 238418248 573501250 /nfs/dbraw/zinc/50/12/50/573501250.db2.gz BKVDMKSPIFCHFP-LHLIQPBNSA-N 0 0 197.234 0.787 10 10 ACCERN CONCc1cc([N+](=O)[O-])ccc1[O-] 258059173 573532035 /nfs/dbraw/zinc/53/20/35/573532035.db2.gz LEOLQCCZZKBTLD-UHFFFAOYSA-N 0 0 198.178 0.951 10 10 ACCERN O=CC1C(=O)N[C@@H]2c3ocnc3C[C@@H]12 308626482 573546382 /nfs/dbraw/zinc/54/63/82/573546382.db2.gz MTYWKTFCMVCBSR-FMAYASMNSA-N 0 0 192.174 0.460 10 10 ACCERN O=CC1C(=O)N[C@@H]2c3ocnc3C[C@H]12 308626483 573546744 /nfs/dbraw/zinc/54/67/44/573546744.db2.gz MTYWKTFCMVCBSR-RQXWQHBHSA-N 0 0 192.174 0.460 10 10 ACCERN CNC(=O)c1ccc([O-])c(C[NH3+])c1 95712377 573555116 /nfs/dbraw/zinc/55/51/16/573555116.db2.gz PUAPIMHQTPSTPG-UHFFFAOYSA-N 0 0 180.207 0.211 10 10 ACCERN C[C@@H]1C(=O)C(=O)[C@@H]1C 197045598 573555388 /nfs/dbraw/zinc/55/53/88/573555388.db2.gz WXSDQSAVDKSELF-ZXZARUISSA-N 0 0 112.128 0.410 10 10 ACCERN ONCc1ccc2c(c1O)OCO2 258061896 573560209 /nfs/dbraw/zinc/56/02/09/573560209.db2.gz LMYNSUGBBJECJM-UHFFFAOYSA-N 0 0 183.163 0.600 10 10 ACCERN C[C@H]1C(=O)C=C(NNC(N)=O)C1=O 238433045 573565609 /nfs/dbraw/zinc/56/56/09/573565609.db2.gz IATAIUIRCOROBZ-YDWSDUMOSA-N 0 0 183.167 0.896 10 10 ACCERN COc1c(O)c(O)c(C)c(O)c1O 238432465 573565613 /nfs/dbraw/zinc/56/56/13/573565613.db2.gz KYKSYKPEEMAZGV-UHFFFAOYSA-N 0 0 186.163 0.826 10 10 ACCERN CC(=S)[C@@H](C)[C@H]([NH3+])C(=O)[O-] 238433528 573570252 /nfs/dbraw/zinc/57/02/52/573570252.db2.gz JCMOYRQFEJXVLJ-WUJLRWPWSA-N 0 0 161.226 0.424 10 10 ACCERN O=CC1C(=O)N[C@@H]2c3nocc3C[C@H]12 308632873 573594064 /nfs/dbraw/zinc/59/40/64/573594064.db2.gz WPHKJGOFCDRXKX-RVVVLNRGSA-N 0 0 192.174 0.460 10 10 ACCERN CN(CO)c1ccc2c(c1)CC(=O)N2 258823351 573610271 /nfs/dbraw/zinc/61/02/71/573610271.db2.gz AJQDTGVOQOFLAB-UHFFFAOYSA-N 0 0 192.218 0.567 10 10 ACCERN CC(=O)NOc1ccc(N)cc1 142782935 573611640 /nfs/dbraw/zinc/61/16/40/573611640.db2.gz RMMKFZZLFXDCDY-UHFFFAOYSA-N 0 0 166.180 0.699 10 10 ACCERN C[N@H+]1Cc2c(ccc(O)c2O)[C@H](O)C1 75597652 573639164 /nfs/dbraw/zinc/63/91/64/573639164.db2.gz FWPICBDMGQLSKN-SECBINFHSA-N 0 0 195.218 0.577 10 10 ACCERN O=C1CC(=O)[C@H](c2ccccc2O)N1 257845767 573656382 /nfs/dbraw/zinc/65/63/82/573656382.db2.gz NOJFSHCJPWFCED-JTQLQIEISA-N 0 0 191.186 0.522 10 10 ACCERN Cc1cn(CCN=[N+]=[N-])c(=O)[nH]c1=O 83892847 573698335 /nfs/dbraw/zinc/69/83/35/573698335.db2.gz MKFINIUMBBCJJX-UHFFFAOYSA-N 0 0 195.182 0.155 10 10 ACCERN CONCc1ccc(O)c(F)c1O 258098460 573715061 /nfs/dbraw/zinc/71/50/61/573715061.db2.gz OOMOHNOJNRTSHE-UHFFFAOYSA-N 0 0 187.170 0.888 10 10 ACCERN [N-]=[N+]=NCc1c(N)[nH]c(=O)n1C1CC1 87007675 573732565 /nfs/dbraw/zinc/73/25/65/573732565.db2.gz ATADOSXMDAXSPD-YFKPBYRVSA-N 0 0 194.198 0.621 10 10 ACCERN C[S@@](=O)c1cccc(O)c1O 238499400 573756264 /nfs/dbraw/zinc/75/62/64/573756264.db2.gz XJLVCQJTKKUXSW-LLVKDONJSA-N 0 0 172.205 0.835 10 10 ACCERN CC(=O)CCC(C)=S=O 238092789 573768096 /nfs/dbraw/zinc/76/80/96/573768096.db2.gz KPPAHCQMVQPRLB-UHFFFAOYSA-N 0 0 146.211 0.761 10 10 ACCERN O=C1C[C@@H](O)[C@@H](c2ccccc2O)N1 257871305 573768224 /nfs/dbraw/zinc/76/82/24/573768224.db2.gz SZPIDOSPYAKDBJ-PSASIEDQSA-N 0 0 193.202 0.314 10 10 ACCERN O=C1C[C@@H](O)[C@H](c2ccccc2O)N1 257871307 573768629 /nfs/dbraw/zinc/76/86/29/573768629.db2.gz SZPIDOSPYAKDBJ-SCZZXKLOSA-N 0 0 193.202 0.314 10 10 ACCERN CC(=O)C1C(=O)N(C)N=C1C 100220374 573782370 /nfs/dbraw/zinc/78/23/70/573782370.db2.gz PPMKUACVHJLXLJ-WAYWQWQTSA-N 0 0 154.169 0.666 10 10 ACCERN CC(=O)[C@]1(N=[N+]=[N-])CCOC1=O 238103887 573794144 /nfs/dbraw/zinc/79/41/44/573794144.db2.gz LENGRNMQVRNHEE-ZCFIWIBFSA-N 0 0 169.140 0.571 10 10 ACCERN [NH3+]Cc1cc([N+](=O)[O-])c(F)cc1[O-] 258136194 573808409 /nfs/dbraw/zinc/80/84/09/573808409.db2.gz RYWUZYCSVBUGNM-UHFFFAOYSA-N 0 0 186.142 0.898 10 10 ACCERN CN(C)N=Nc1n[nH]cc1C(N)=O 100620475 573810595 /nfs/dbraw/zinc/81/05/95/573810595.db2.gz XVZVNGZABZHDKO-ZHACJKMWSA-N 0 0 182.187 0.069 10 10 ACCERN O=C([O-])[C@@H]1C[C@@H](c2ccccc2O)[NH2+]1 257880286 573814040 /nfs/dbraw/zinc/81/40/40/573814040.db2.gz VIOVLAYLTCRTON-YUMQZZPRSA-N 0 0 193.202 0.880 10 10 ACCERN Nc1ccc(C[C@]2(O)CCOC2)cc1 257885274 573832315 /nfs/dbraw/zinc/83/23/15/573832315.db2.gz WCTWYDMHEZSNDO-LLVKDONJSA-N 0 0 193.246 0.963 10 10 ACCERN Cc1c(C(=O)CN)ccc(O)c1O 238535923 573846608 /nfs/dbraw/zinc/84/66/08/573846608.db2.gz IHJIYTNSTJXAHS-UHFFFAOYSA-N 0 0 181.191 0.548 10 10 ACCERN CC1=NNC(=O)/C1=C/c1ccc[nH]1 238537225 573846993 /nfs/dbraw/zinc/84/69/93/573846993.db2.gz QAZSRYSRSPUWAZ-VMPITWQZSA-N 0 0 175.191 0.904 10 10 ACCERN COc1ccc(N(C)CNN)cc1C 258971998 573847798 /nfs/dbraw/zinc/84/77/98/573847798.db2.gz BOKCAQQQHFKOJS-UHFFFAOYSA-N 0 0 195.266 0.861 10 10 ACCERN C[C@H](O)N(c1ccc(N)cc1)[C@@H](C)O 101253134 573862276 /nfs/dbraw/zinc/86/22/76/573862276.db2.gz IQZWDRPKEJZRJA-OCAPTIKFSA-N 0 0 196.250 0.752 10 10 ACCERN NC(=O)c1ccc([O-])c(C2([NH3+])CC2)c1 238549139 573865951 /nfs/dbraw/zinc/86/59/51/573865951.db2.gz VUGGONXHCHSQAX-UHFFFAOYSA-N 0 0 192.218 0.439 10 10 ACCERN CN(CNN)c1ccc2c(c1)OCO2 259222387 573890616 /nfs/dbraw/zinc/89/06/16/573890616.db2.gz XWLNMBKQRKLABC-UHFFFAOYSA-N 0 0 195.222 0.272 10 10 ACCERN CC(C)=C1SC(N)=NC1=O 238180566 573890719 /nfs/dbraw/zinc/89/07/19/573890719.db2.gz XJIAJIZMEOXXTF-UHFFFAOYSA-N 0 0 156.210 0.868 10 10 ACCERN Nc1cccc([C@@H]([NH3+])C(=O)[O-])c1O 238561561 573890846 /nfs/dbraw/zinc/89/08/46/573890846.db2.gz OJTYUPGQGOEZNP-ZCFIWIBFSA-N 0 0 182.179 0.059 10 10 ACCERN ONCc1ccc2c(c1O)OCCO2 258178975 573907206 /nfs/dbraw/zinc/90/72/06/573907206.db2.gz WIQIDUQPOUPVIF-UHFFFAOYSA-N 0 0 197.190 0.642 10 10 ACCERN CC1(C)OC[C@]2(C=C[C@H](O)O2)O1 238183134 573913673 /nfs/dbraw/zinc/91/36/73/573913673.db2.gz GGLMLEJZZGTMQP-SVRRBLITSA-N 0 0 172.180 0.370 10 10 ACCERN CN(CO)c1ccc2c(c1)OCCO2 259002168 573914310 /nfs/dbraw/zinc/91/43/10/573914310.db2.gz ZAJBTHMHNSNEAZ-UHFFFAOYSA-N 0 0 195.218 0.844 10 10 ACCERN [N-]=[N+]=NCCCn1ccc(=O)[nH]c1=O 42416105 573946432 /nfs/dbraw/zinc/94/64/32/573946432.db2.gz ORMJYXRRCYJRMO-UHFFFAOYSA-N 0 0 195.182 0.237 10 10 ACCERN CC(C)C(=S)[C@H]([NH3+])C(=O)[O-] 238205508 573947780 /nfs/dbraw/zinc/94/77/80/573947780.db2.gz ZUBITYNAURDXLX-BYPYZUCNSA-N 0 0 161.226 0.424 10 10 ACCERN C[C@]([NH3+])(C(=O)[O-])c1cccc(N)c1O 104451061 573984179 /nfs/dbraw/zinc/98/41/79/573984179.db2.gz YLASGKAKFAXQSZ-SECBINFHSA-N 0 0 196.206 0.233 10 10 ACCERN C[C@@]([NH3+])(C(=O)[O-])c1cc(N)ccc1O 104473205 573995313 /nfs/dbraw/zinc/99/53/13/573995313.db2.gz VPPALLMGROWZOL-VIFPVBQESA-N 0 0 196.206 0.233 10 10 ACCERN Cc1c(F)ccc(O)c1[C@H]([NH3+])C(=O)[O-] 104487667 574005722 /nfs/dbraw/zinc/00/57/22/574005722.db2.gz JXRYAPWZSAHCHW-QMMMGPOBSA-N 0 0 199.181 0.924 10 10 ACCERN [NH3+]Cc1cc([N+](=O)[O-])cc(F)c1[O-] 258203202 574007964 /nfs/dbraw/zinc/00/79/64/574007964.db2.gz YPRLIOAWMQNLLS-UHFFFAOYSA-N 0 0 186.142 0.898 10 10 ACCERN C[C@@H]([NH3+])c1cc(N)c(C(=O)[O-])cc1O 104508569 574020408 /nfs/dbraw/zinc/02/04/08/574020408.db2.gz QUYIGNSHOIDKGR-SCSAIBSYSA-N 0 0 196.206 0.692 10 10 ACCERN CC[C@@H]([NH3+])c1cc(C(N)=O)ccc1[O-] 104513592 574023907 /nfs/dbraw/zinc/02/39/07/574023907.db2.gz ORQPDCWQQBEPLL-MRVPVSSYSA-N 0 0 194.234 0.901 10 10 ACCERN COc1cc(O)cc(O)c1O 113039704 574044509 /nfs/dbraw/zinc/04/45/09/574044509.db2.gz VSDLFGSMYAHCKA-UHFFFAOYSA-N 0 0 156.137 0.812 10 10 ACCERN CCOC(=O)/C=C(/C)N=NC(N)=O 253369564 520399183 /nfs/dbraw/zinc/39/91/83/520399183.db2.gz DZKJGHCQIBAZFI-LRGJRNGESA-N 0 0 185.183 0.984 10 10 ACCERN CC(=O)C(=O)Cn1cnc(C)c1C 306704382 629670466 /nfs/dbraw/zinc/67/04/66/629670466.db2.gz HDSKZLDKVYVQTG-UHFFFAOYSA-N 0 0 180.207 0.658 10 10 ACCERN CO[C@@H]1C=C[C@](OC)([C@H](C)O)O1 4282932 523557198 /nfs/dbraw/zinc/55/71/98/523557198.db2.gz OHXZDCYIALCSNL-BIIVOSGPSA-N 0 0 174.196 0.269 10 10 ACCERN CN(C)C(=O)/N=N\C(=O)N(C)C 100005746 523968767 /nfs/dbraw/zinc/96/87/67/523968767.db2.gz VLSDXINSOMDCBK-FPLPWBNLSA-N 0 0 172.188 0.802 10 10 in-vitro ACCERN CC(=O)C(=O)COC(=O)CCCF 850194814 630972295 /nfs/dbraw/zinc/97/22/95/630972295.db2.gz QXIOWYLGENUFRI-UHFFFAOYSA-N 0 0 190.170 0.437 10 10 ACCERN CC(=O)NCc1ccc(O)cc1O 1299569015 1224431059 /nfs/dbraw/zinc/43/10/59/1224431059.db2.gz AHTIGFFJNIFIAJ-UHFFFAOYSA-N 0 0 181.191 0.734 10 10 ACCERN