smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C([O-])C#CC1CC(=O)C1 685939196 537814075 /nfs/dbraw/zinc/81/40/75/537814075.db2.gz VVXMBZNBAMJCSY-UHFFFAOYSA-N -1 0 138.122 0.054 50 30 ACEARM C#CC(=O)Nc1ncc(C(=O)[O-])s1 719939768 537883877 /nfs/dbraw/zinc/88/38/77/537883877.db2.gz XMCWFPDGBHHRQL-UHFFFAOYSA-N -1 0 196.187 0.413 50 30 ACEARM C#CCC(=O)Nc1ncc(C(=O)[O-])o1 725256567 537922807 /nfs/dbraw/zinc/92/28/07/537922807.db2.gz VEFOVXQFHCCMFD-UHFFFAOYSA-N -1 0 194.146 0.335 50 30 ACEARM CC(=O)N[C@@H](C[C@@H](C)C#N)C(=O)[O-] 59950864 756964525 /nfs/dbraw/zinc/96/45/25/756964525.db2.gz YPOKAHUCWQPCKY-VDTYLAMSSA-N -1 0 184.195 0.125 50 30 ACEARM CC(=O)N[C@H](C(=O)[O-])[C@H](C)CC#N 59950855 756965854 /nfs/dbraw/zinc/96/58/54/756965854.db2.gz ZAGYDGBMCPHPMA-VDTYLAMSSA-N -1 0 184.195 0.125 50 30 ACEARM CC(=O)N[C@H](C(=O)[O-])[C@@H](C)CC#N 59950852 756965978 /nfs/dbraw/zinc/96/59/78/756965978.db2.gz ZAGYDGBMCPHPMA-FSPLSTOPSA-N -1 0 184.195 0.125 50 30 ACEARM CC(=O)N[C@@H](C[C@H](C)C#N)C(=O)[O-] 59950865 756966772 /nfs/dbraw/zinc/96/67/72/756966772.db2.gz YPOKAHUCWQPCKY-FSPLSTOPSA-N -1 0 184.195 0.125 50 30 ACEARM CC(=O)N[C@@H](CCCC#N)C(=O)[O-] 59950714 756967715 /nfs/dbraw/zinc/96/77/15/756967715.db2.gz ACXAKFRUKGJRSC-ZETCQYMHSA-N -1 0 184.195 0.270 50 30 ACEARM COC(=O)Cc1c(C)noc1[O-] 104705298 573204671 /nfs/dbraw/zinc/20/46/71/573204671.db2.gz KBUJRRZBNQZSCU-YFKPBYRVSA-N -1 0 171.152 0.098 50 30 ACEARM CC1(C)[C@@H](C#N)[C@H]1C(=O)[O-] 104732233 573222711 /nfs/dbraw/zinc/22/27/11/573222711.db2.gz AAWCRIBGDUFUKB-WHFBIAKZSA-N -1 0 139.154 0.867 50 30 ACEARM O=C1CCCC(=Nc2nn[n-]n2)C1 4401406 1423218111 /nfs/dbraw/zinc/21/81/11/1423218111.db2.gz REZXFQGPXQJVJG-UHFFFAOYSA-N -1 0 179.183 0.249 50 30 in-vivo ACEARM C1CCC(N=Nc2nn[n-]n2)CC1 13584391 1423847789 /nfs/dbraw/zinc/84/77/89/1423847789.db2.gz QVHUNNIESBZKTO-UHFFFAOYSA-N -1 0 180.215 0.932 50 30 ACEARM N#Cc1cccc(-c2nn[n-]n2)c1 90567797 1424205491 /nfs/dbraw/zinc/20/54/91/1424205491.db2.gz RFUUHOIIHXKYOQ-UHFFFAOYSA-N -1 0 171.163 0.738 50 30 ACEARM c1ccc(CN=Nc2nn[n-]n2)cc1 3897270 1424322683 /nfs/dbraw/zinc/32/26/83/1424322683.db2.gz JMOPXACZQKGJNN-RMKNXTFCSA-N -1 0 188.194 0.646 50 30 ACEARM C(=Nc1nnn[n-]1)c1ccco1 33280124 1424711250 /nfs/dbraw/zinc/71/12/50/1424711250.db2.gz KMUMJSRKQYSMDU-QPJJXVBHSA-N -1 0 163.140 0.543 50 30 ACEARM c1coc(CN=Nc2nn[n-]n2)c1 4065885 1424733471 /nfs/dbraw/zinc/73/34/71/1424733471.db2.gz LMBUAGUZILWLFJ-QPJJXVBHSA-N -1 0 178.155 0.239 50 30 ACEARM C#CCNc1ncc(C(=O)[O-])c(C)n1 134333840 674045922 /nfs/dbraw/zinc/04/59/22/674045922.db2.gz GGXCGKYQJXOLDT-UHFFFAOYSA-N -1 0 191.190 0.528 50 30 ACEARM Nc1nonc1C(Cl)=N[O-] 254393726 566288239 /nfs/dbraw/zinc/28/82/39/566288239.db2.gz LVNWHKAEEDWAGF-UHFFFAOYSA-N -1 0 162.536 0.026 50 30 ACEARM N#Cc1c2c(n[n-]c1=O)CCCC2 77060270 572655220 /nfs/dbraw/zinc/65/52/20/572655220.db2.gz SYLPLBCAXNPUCI-UHFFFAOYSA-N -1 0 175.191 0.933 50 30 ACEARM Cc1cc(C(=O)[O-])cnc1C#N 259617516 573030777 /nfs/dbraw/zinc/03/07/77/573030777.db2.gz FAMBJGGXXNEVAR-UHFFFAOYSA-N -1 0 162.148 0.960 50 30 ACEARM COC(=O)Cc1c(C)noc1[O-] 104705294 573203822 /nfs/dbraw/zinc/20/38/22/573203822.db2.gz KBUJRRZBNQZSCU-RXMQYKEDSA-N -1 0 171.152 0.098 50 30 ACEARM Cc1nc(C#N)ccc1C(=O)[O-] 306611496 573345783 /nfs/dbraw/zinc/34/57/83/573345783.db2.gz GMUAEZGQWYAELO-UHFFFAOYSA-N -1 0 162.148 0.960 50 30 ACEARM C[C@H](S)C(=O)[O-] 3860781 574412049 /nfs/dbraw/zinc/41/20/49/574412049.db2.gz PMNLUUOXGOOLSP-REOHCLBHSA-N -1 0 106.146 0.389 50 30 endogenous,in-man ACEARM C[C@@H](S)C(=O)[O-] 3860782 574412050 /nfs/dbraw/zinc/41/20/50/574412050.db2.gz PMNLUUOXGOOLSP-UWTATZPHSA-N -1 0 106.146 0.389 50 30 endogenous,in-man ACEARM C[C@H](NC=O)C(=O)[O-] 82077165 574416622 /nfs/dbraw/zinc/41/66/22/574416622.db2.gz SRBATDDRZARFDZ-VKHMYHEASA-N -1 0 117.104 0.046 50 30 endogenous,in-vitro ACEARM C[C@@H](NC=O)C(=O)[O-] 82077166 574416623 /nfs/dbraw/zinc/41/66/23/574416623.db2.gz SRBATDDRZARFDZ-GSVOUGTGSA-N -1 0 117.104 0.046 50 30 endogenous,in-vitro ACEARM CC(=O)C(=N[O-])C(C)=NO 254765373 487133495 /nfs/dbraw/zinc/13/34/95/487133495.db2.gz LIHSWVRROHJBFU-UHFFFAOYSA-N -1 0 144.130 0.256 50 30 ACEARM N#CC=C([O-])c1ncc(CO)s1 757127117 582458504 /nfs/dbraw/zinc/45/85/04/582458504.db2.gz XQAFHTKRUVANPI-UHFFFAOYSA-N -1 0 182.204 0.732 50 30 ACEARM CCC(=O)C(C)=N[O-] 253529457 491045858 /nfs/dbraw/zinc/04/58/58/491045858.db2.gz ZVJBPHMCBRHVEV-UHFFFAOYSA-N -1 0 115.132 0.816 50 30 ACEARM O=C(Nc1nn[n-]n1)C1CCCC1 6855124 1447131930 /nfs/dbraw/zinc/13/19/30/1447131930.db2.gz YBLBKZJADYZEJZ-UHFFFAOYSA-N -1 0 181.199 0.978 50 30 ACEARM COC(OC)/C(C)=N/[O-] 205673492 697682243 /nfs/dbraw/zinc/68/22/43/697682243.db2.gz WIBYEQIPBJRAPV-GQCTYLIASA-N -1 0 133.147 0.455 50 30 ACEARM O=C([O-])c1cc(C#CCO)ccc1O 536950172 325667754 /nfs/dbraw/zinc/66/77/54/325667754.db2.gz GCIVMMZNGQUZDE-UHFFFAOYSA-N -1 0 192.170 0.434 50 30 ACEARM COC(=O)C(Cl)=N[O-] 252586471 133424964 /nfs/dbraw/zinc/42/49/64/133424964.db2.gz QGSZBXNCEKAJIH-UHFFFAOYSA-N -1 0 137.522 0.186 50 30 ACEARM CC1(C)[C@]2(C#N)C(=O)[N-]C(=O)[C@]12C#N 17888448 136407686 /nfs/dbraw/zinc/40/76/86/136407686.db2.gz FOMVWDRGKOOUGP-DTORHVGOSA-N -1 0 189.174 0.543 50 30 ACEARM C[C@@H]1C[C@]1(C#N)C(=O)[O-] 160922320 136415550 /nfs/dbraw/zinc/41/55/50/136415550.db2.gz UPXVFPBFTSFMOJ-INEUFUBQSA-N -1 0 125.127 0.621 50 30 ACEARM Cc1csc(C(=N[O-])C(N)=O)n1 245284479 136418749 /nfs/dbraw/zinc/41/87/49/136418749.db2.gz SDSDHKDHHRJEFK-UHFFFAOYSA-N -1 0 185.208 0.115 50 30 ACEARM Cc1cc(=O)n(C)c([O-])c1C#N 390901 342936339 /nfs/dbraw/zinc/93/63/39/342936339.db2.gz PJKGLFXXEKCAIE-UHFFFAOYSA-N -1 0 164.164 0.271 50 30 ACEARM CCn1c([O-])c(C#N)c(C)cc1=O 401945 342938377 /nfs/dbraw/zinc/93/83/77/342938377.db2.gz YSNMMQRIPFUHAO-UHFFFAOYSA-N -1 0 178.191 0.754 50 30 ACEARM Cc1cc(=O)n(CCC#N)[n-]1 5497750 343003906 /nfs/dbraw/zinc/00/39/06/343003906.db2.gz KFMFONANHRXJIH-UHFFFAOYSA-N -1 0 151.169 0.399 50 30 ACEARM C[C@H](S)CC(=O)[O-] 5652319 343005968 /nfs/dbraw/zinc/00/59/68/343005968.db2.gz RQPNXPWEGVCPCX-VKHMYHEASA-N -1 0 120.173 0.779 50 30 in-vitro ACEARM Cc1nc(C(=O)[O-])ccc1C#N 12480766 343031503 /nfs/dbraw/zinc/03/15/03/343031503.db2.gz VOHKZRJTZQWLDH-UHFFFAOYSA-N -1 0 162.148 0.960 50 30 in-vitro ACEARM CN(CC(=O)[O-])c1ccc(C#N)cn1 22169487 343080402 /nfs/dbraw/zinc/08/04/02/343080402.db2.gz CGNXWRMXAFYYOO-UHFFFAOYSA-N -1 0 191.190 0.474 50 30 in-vitro ACEARM Cc1[nH]c(=O)c(C#N)cc1C(=O)[O-] 34085066 343110333 /nfs/dbraw/zinc/11/03/33/343110333.db2.gz MNXXXEZREMODQB-UHFFFAOYSA-N -1 0 178.147 0.253 50 30 in-vitro ACEARM Cc1nn(CC(=O)[O-])c(C)c1/C=N/O 36379502 343144487 /nfs/dbraw/zinc/14/44/87/343144487.db2.gz KQSJTUXIXSKNNS-YCRREMRBSA-N -1 0 197.194 0.393 50 30 in-vitro ACEARM C#CC(=O)N1CCC(C)(C(=O)[O-])CC1 62842157 343383266 /nfs/dbraw/zinc/38/32/66/343383266.db2.gz ZVKURWMFGTXVRH-UHFFFAOYSA-N -1 0 195.218 0.333 50 30 ACEARM C#CCOc1cnc(C(=O)[O-])cn1 70582526 343495541 /nfs/dbraw/zinc/49/55/41/343495541.db2.gz WAGLCMDRPAZHSJ-UHFFFAOYSA-N -1 0 178.147 0.187 50 30 ACEARM N#Cc1cncc(CC(=O)[O-])c1 84887978 343637993 /nfs/dbraw/zinc/63/79/93/343637993.db2.gz ULWWGVLOKJHIAH-UHFFFAOYSA-N -1 0 162.148 0.580 50 30 ACEARM CC[C@H](C)[C@@H]1NC(=O)C(C(C)=O)=C1[O-] 95671351 343685483 /nfs/dbraw/zinc/68/54/83/343685483.db2.gz CEIZFXOZIQNICU-XNCJUZBTSA-N -1 0 197.234 0.932 50 30 endogenous,in-man ACEARM Cc1cc(C#N)cc(C(=O)[O-])n1 95642409 343685511 /nfs/dbraw/zinc/68/55/11/343685511.db2.gz DVNLNEFMWKXPMI-UHFFFAOYSA-N -1 0 162.148 0.960 50 30 in-vitro ACEARM C#CC(=O)Nc1ccc(C(=O)[O-])cc1 19507845 166011596 /nfs/dbraw/zinc/01/15/96/166011596.db2.gz HZHUMVPNODZQJI-UHFFFAOYSA-N -1 0 189.170 0.957 50 30 ACEARM C#CC(C)(C)C(=O)[O-] 2506553 166012249 /nfs/dbraw/zinc/01/22/49/166012249.db2.gz WCDPCILUMOPENA-UHFFFAOYSA-N -1 0 112.128 0.730 50 30 in-vitro ACEARM C#CC(C)(C)OC(=O)CCC(=O)[O-] 2545790 166012948 /nfs/dbraw/zinc/01/29/48/166012948.db2.gz AQEGJYSBTYNOLR-UHFFFAOYSA-N -1 0 184.191 0.806 50 30 ACEARM C#CC1(C(=O)[O-])CC1 77010745 166013733 /nfs/dbraw/zinc/01/37/33/166013733.db2.gz XDVAOWPOJWYAHA-UHFFFAOYSA-N -1 0 110.112 0.484 50 30 in-vitro ACEARM C#CCC(=O)[O-] 2392200 166014808 /nfs/dbraw/zinc/01/48/08/166014808.db2.gz KKAHGSQLSTUDAV-UHFFFAOYSA-N -1 0 84.074 0.094 50 30 biogenic,in-vitro ACEARM C#CCC(CC#C)C(=O)[O-] 34121789 166014928 /nfs/dbraw/zinc/01/49/28/166014928.db2.gz OPBSCMQIBMFTDY-UHFFFAOYSA-N -1 0 136.150 0.734 50 30 in-vitro ACEARM C#CCCC(=O)[O-] 2034206 166015273 /nfs/dbraw/zinc/01/52/73/166015273.db2.gz MLBYLEUJXUBIJJ-UHFFFAOYSA-N -1 0 98.101 0.484 50 30 in-vitro ACEARM C#CCCCC(=O)[O-] 2539604 166015953 /nfs/dbraw/zinc/01/59/53/166015953.db2.gz VPFMEXRVUOPYRG-UHFFFAOYSA-N -1 0 112.128 0.875 50 30 in-vitro ACEARM C#CC[N-]C(=O)C(F)(F)F 38233984 166020787 /nfs/dbraw/zinc/02/07/87/166020787.db2.gz GAUSMJHDHCSZOX-UHFFFAOYSA-N -1 0 151.087 0.298 50 30 ACEARM C#CCOc1ncccc1C(=O)[O-] 26515949 166030415 /nfs/dbraw/zinc/03/04/15/166030415.db2.gz QRHLPARKJBIUDQ-UHFFFAOYSA-N -1 0 177.159 0.792 50 30 ACEARM C#CCSCC(=O)[O-] 19474877 166030524 /nfs/dbraw/zinc/03/05/24/166030524.db2.gz WXNYAIXZMBIHNB-UHFFFAOYSA-N -1 0 130.168 0.437 50 30 ACEARM C#CCSc1nnc(C)c(=O)[n-]1 18211459 166032495 /nfs/dbraw/zinc/03/24/95/166032495.db2.gz KKHYOWIIAJJLAD-UHFFFAOYSA-N -1 0 181.220 0.611 50 30 ACEARM C#CC[C@@H](C)C(=O)[O-] 34188482 166032510 /nfs/dbraw/zinc/03/25/10/166032510.db2.gz MUIUIMCXQOKXTL-RXMQYKEDSA-N -1 0 112.128 0.730 50 30 in-vitro ACEARM C#CC[C@H](C)C(=O)[O-] 34188481 166032554 /nfs/dbraw/zinc/03/25/54/166032554.db2.gz MUIUIMCXQOKXTL-YFKPBYRVSA-N -1 0 112.128 0.730 50 30 in-vitro ACEARM C#CCn1cccc1C(=O)[O-] 39066000 166035299 /nfs/dbraw/zinc/03/52/99/166035299.db2.gz QYDMBFZILHJOEV-UHFFFAOYSA-N -1 0 149.149 0.820 50 30 ACEARM C#C[C@]1(O)C[C@](C)(C(=O)[O-])C1 100138381 166037465 /nfs/dbraw/zinc/03/74/65/166037465.db2.gz WELZENHDPWSVPL-OCAPTIKFSA-N -1 0 154.165 0.235 50 30 ACEARM C#C[C@]1(O)C[C@@](C)(C(=O)[O-])C1 100138377 166037696 /nfs/dbraw/zinc/03/76/96/166037696.db2.gz WELZENHDPWSVPL-ZKCHVHJHSA-N -1 0 154.165 0.235 50 30 ACEARM C#C[C@H]1C[C@@H]1C(=O)[O-] 39244969 166039235 /nfs/dbraw/zinc/03/92/35/166039235.db2.gz WAOURCILMTVHBE-WHFBIAKZSA-N -1 0 110.112 0.340 50 30 ACEARM C#Cc1ccc(C(=O)[O-])cn1 39049643 166041396 /nfs/dbraw/zinc/04/13/96/166041396.db2.gz YILQLEDPZCOECZ-UHFFFAOYSA-N -1 0 147.133 0.761 50 30 in-vitro ACEARM C#Cc1ccc(C(=O)[O-])nc1 35570292 166041405 /nfs/dbraw/zinc/04/14/05/166041405.db2.gz ZCSPZVBBZKXFHF-UHFFFAOYSA-N -1 0 147.133 0.761 50 30 in-vitro ACEARM C#Cc1cncc(C(=O)[O-])c1 104736966 166044709 /nfs/dbraw/zinc/04/47/09/166044709.db2.gz GXDWHRUZQQCVCV-UHFFFAOYSA-N -1 0 147.133 0.761 50 30 in-vitro ACEARM C/C(=N\O)C(=O)NCc1ccccn1 13119612 166052721 /nfs/dbraw/zinc/05/27/21/166052721.db2.gz WVORFKPUSXTJGQ-KPKJPENVSA-N -1 0 193.206 0.548 50 30 ACEARM C/C(=N/O)c1cnccn1 100067446 166053803 /nfs/dbraw/zinc/05/38/03/166053803.db2.gz PGKUDCNZFWEAFG-UITAMQMPSA-N -1 0 137.142 0.675 50 30 ACEARM C/C(=N\O)c1cc(C(=O)[O-])c[nH]c1=O 100059121 166054045 /nfs/dbraw/zinc/05/40/45/166054045.db2.gz KFURRWDJWCFZDN-ONNFQVAWSA-N -1 0 196.162 0.271 50 30 ACEARM C/C(=N\O)C(=O)NCc1ccncc1 13119604 166054470 /nfs/dbraw/zinc/05/44/70/166054470.db2.gz GNICYWBQFNWTEP-KPKJPENVSA-N -1 0 193.206 0.548 50 30 ACEARM C/C(=N\O)C(C)(C)O 17163541 166054531 /nfs/dbraw/zinc/05/45/31/166054531.db2.gz QKLLBCGVADVPKD-GQCTYLIASA-N -1 0 117.148 0.607 50 30 ACEARM C/C(=N\O)C(=O)NCc1cccnc1 4561905 166054604 /nfs/dbraw/zinc/05/46/04/166054604.db2.gz FDKBXNODEUAORP-KPKJPENVSA-N -1 0 193.206 0.548 50 30 ACEARM C/C(CCn1[n-]c(=O)ccc1=O)=N\O 17196468 166056012 /nfs/dbraw/zinc/05/60/12/166056012.db2.gz MKZWUKTVTUFFJE-UXBLZVDNSA-N -1 0 197.194 0.189 50 30 ACEARM C/C(=N\[O-])c1nonc1C 5361140 166056918 /nfs/dbraw/zinc/05/69/18/166056918.db2.gz MYHXUYAGTIWVIR-ZZXKWVIFSA-N -1 0 141.130 0.576 50 30 ACEARM C=C(C)C(=O)[O-] 1683524 166115273 /nfs/dbraw/zinc/11/52/73/166115273.db2.gz CERQOIWHTDAKMF-UHFFFAOYSA-N -1 0 86.090 0.647 50 30 biogenic,in-vitro ACEARM C=C(C)CN1C[C@@H](C(=O)[O-])CC1=O 65408915 166120967 /nfs/dbraw/zinc/12/09/67/166120967.db2.gz XKOQRFKYLNVHSA-ZETCQYMHSA-N -1 0 183.207 0.496 50 30 ACEARM C=C(C)CN1C[C@H](C(=O)[O-])CC1=O 65408913 166121505 /nfs/dbraw/zinc/12/15/05/166121505.db2.gz XKOQRFKYLNVHSA-SSDOTTSWSA-N -1 0 183.207 0.496 50 30 ACEARM C=C(C)C[C@@H](NC(C)=O)C(=O)[O-] 2517080 166124436 /nfs/dbraw/zinc/12/44/36/166124436.db2.gz XWBXANFRXWKOCS-SSDOTTSWSA-N -1 0 171.196 0.542 50 30 ACEARM C=C(C)CS(=O)(=O)[O-] 1577237 166126053 /nfs/dbraw/zinc/12/60/53/166126053.db2.gz XEEYSDHEOQHCDA-UHFFFAOYSA-N -1 0 136.172 0.450 50 30 in-vitro ACEARM C=C(C)C[C@H](NC(C)=O)C(=O)[O-] 2560821 166126174 /nfs/dbraw/zinc/12/61/74/166126174.db2.gz XWBXANFRXWKOCS-ZETCQYMHSA-N -1 0 171.196 0.542 50 30 in-vitro ACEARM C=C(C)Cn1[n-]c(=O)ccc1=O 40217049 166126704 /nfs/dbraw/zinc/12/67/04/166126704.db2.gz LHPSYBCLKLYVTD-UHFFFAOYSA-N -1 0 166.180 0.525 50 30 ACEARM C=C(CC(=O)[O-])C(=O)OCC 34410101 166131194 /nfs/dbraw/zinc/13/11/94/166131194.db2.gz IZUVGRMMRWJVKU-UHFFFAOYSA-N -1 0 158.153 0.580 50 30 in-vitro ACEARM C=C(CC(=O)[O-])C(=O)OC 5669507 166131611 /nfs/dbraw/zinc/13/16/11/166131611.db2.gz KBFJHOCTSIMQKL-UHFFFAOYSA-N -1 0 144.126 0.190 50 30 in-vitro ACEARM C=C(CC(=O)NC(C)(C)C)C(=O)[O-] 43224377 166133387 /nfs/dbraw/zinc/13/33/87/166133387.db2.gz USLAZOKCZQHCBI-UHFFFAOYSA-N -1 0 185.223 0.932 50 30 ACEARM C=C(CC(=O)OCC)C(=O)[O-] 2522751 166134071 /nfs/dbraw/zinc/13/40/71/166134071.db2.gz RTTAGBVNSDJDTE-UHFFFAOYSA-N -1 0 158.153 0.580 50 30 in-vitro ACEARM C=C(CC(=O)OC)C(=O)[O-] 1728092 166134164 /nfs/dbraw/zinc/13/41/64/166134164.db2.gz OIYTYGOUZOARSH-UHFFFAOYSA-N -1 0 144.126 0.190 50 30 in-vitro ACEARM C=C1C(=O)O[C@@H](CCC)[C@@H]1C(=O)[O-] 14724235 166142253 /nfs/dbraw/zinc/14/22/53/166142253.db2.gz SRQUTZJZABSZRQ-NKWVEPMBSA-N -1 0 184.191 0.969 50 30 in-vitro ACEARM C=C1C(=O)O[C@H](CCC)[C@H]1C(=O)[O-] 14724233 166144805 /nfs/dbraw/zinc/14/48/05/166144805.db2.gz SRQUTZJZABSZRQ-RQJHMYQMSA-N -1 0 184.191 0.969 50 30 biogenic,in-vitro ACEARM C=CCC(=O)[O-] 896038 166164292 /nfs/dbraw/zinc/16/42/92/166164292.db2.gz PVEOYINWKBTPIZ-UHFFFAOYSA-N -1 0 86.090 0.647 50 30 biogenic,in-vitro ACEARM C=CCCOCC(=O)[O-] 20519085 166167819 /nfs/dbraw/zinc/16/78/19/166167819.db2.gz DPVIFLGTFFTKQK-UHFFFAOYSA-N -1 0 130.143 0.664 50 30 in-vitro ACEARM C=CCN(C[P@@H](=O)[O-])C(C)=O 4524609 166175991 /nfs/dbraw/zinc/17/59/91/166175991.db2.gz LPIFTPNHUFHJCP-UHFFFAOYSA-N -1 0 177.140 0.445 50 30 ACEARM C=CCN1C[C@H](C(=O)[O-])CCC1=O 12343743 166178415 /nfs/dbraw/zinc/17/84/15/166178415.db2.gz AOFDOEKCFHBUKP-SSDOTTSWSA-N -1 0 183.207 0.496 50 30 in-vitro ACEARM C=CCN1C[C@@H](C(=O)[O-])CCC1=O 12343744 166179477 /nfs/dbraw/zinc/17/94/77/166179477.db2.gz AOFDOEKCFHBUKP-ZETCQYMHSA-N -1 0 183.207 0.496 50 30 in-vitro ACEARM C=CCN1C[C@@H](C(=O)[O-])CC1=O 3662645 166180151 /nfs/dbraw/zinc/18/01/51/166180151.db2.gz NQPNARIZMOTIPS-LURJTMIESA-N -1 0 169.180 0.106 50 30 in-vitro ACEARM C=CCN1C[C@H](C(=O)[O-])CC1=O 3662646 166180506 /nfs/dbraw/zinc/18/05/06/166180506.db2.gz NQPNARIZMOTIPS-ZCFIWIBFSA-N -1 0 169.180 0.106 50 30 in-vitro ACEARM C=CCNC(=O)CCCC(=O)[O-] 4704009 166181992 /nfs/dbraw/zinc/18/19/92/166181992.db2.gz VBAUQSXHAMRCSL-UHFFFAOYSA-N -1 0 171.196 0.544 50 30 ACEARM C=CCNC(=O)C[C@H](C)CC(=O)[O-] 10059342 166182554 /nfs/dbraw/zinc/18/25/54/166182554.db2.gz LFPZRZAOZRFRJU-ZETCQYMHSA-N -1 0 185.223 0.790 50 30 ACEARM C=CC[N-]C(=O)C(F)(F)F 3100061 166182857 /nfs/dbraw/zinc/18/28/57/166182857.db2.gz UFPBWCBCUAYIIW-UHFFFAOYSA-N -1 0 153.103 0.851 50 30 in-vitro ACEARM C=CCNC(=O)NC(C)(C)C(=O)[O-] 19485016 166183249 /nfs/dbraw/zinc/18/32/49/166183249.db2.gz KQRQIWUYGRYSIX-UHFFFAOYSA-N -1 0 186.211 0.335 50 30 in-vitro ACEARM C=CCNC(=O)CCC(=O)[O-] 4549061 166183319 /nfs/dbraw/zinc/18/33/19/166183319.db2.gz QYCXCWGQGVYSCP-UHFFFAOYSA-N -1 0 157.169 0.153 50 30 ACEARM C=CCNC(=O)C[C@@H](C)CC(=O)[O-] 10059343 166183442 /nfs/dbraw/zinc/18/34/42/166183442.db2.gz LFPZRZAOZRFRJU-SSDOTTSWSA-N -1 0 185.223 0.790 50 30 ACEARM C=CCNc1nc(O)cs1 72232886 166184908 /nfs/dbraw/zinc/18/49/08/166184908.db2.gz WOFZJNSAFSPXOT-UHFFFAOYSA-N -1 0 156.210 0.391 50 30 ACEARM C=CCNc1nc(=O)c(C)n[n-]1 1748179 166195073 /nfs/dbraw/zinc/19/50/73/166195073.db2.gz NFYONGSYYOKRMH-UHFFFAOYSA-N -1 0 166.184 0.071 50 30 ACEARM C=CCO[C@@H](C)C(=O)[O-] 26515295 166195888 /nfs/dbraw/zinc/19/58/88/166195888.db2.gz NYNJMVZFPBGZPU-YFKPBYRVSA-N -1 0 130.143 0.662 50 30 in-vitro ACEARM C=CCOCC(=O)[O-] 34596154 166195921 /nfs/dbraw/zinc/19/59/21/166195921.db2.gz QXWUJRONCAPLLL-UHFFFAOYSA-N -1 0 116.116 0.274 50 30 in-vitro ACEARM C=CCOCCOCCC(=O)[O-] 201791742 166196038 /nfs/dbraw/zinc/19/60/38/166196038.db2.gz DAYGNAZGJAYJCF-UHFFFAOYSA-N -1 0 174.196 0.680 50 30 ACEARM C=CCOCCC(=O)[O-] 2579170 166196103 /nfs/dbraw/zinc/19/61/03/166196103.db2.gz LBJZZFXUVYHXPH-UHFFFAOYSA-N -1 0 130.143 0.664 50 30 in-vitro ACEARM C=CCOC(F)(F)C(=O)[O-] 36878411 166196235 /nfs/dbraw/zinc/19/62/35/166196235.db2.gz QKFWELKESJPOME-UHFFFAOYSA-N -1 0 152.096 0.866 50 30 ACEARM C=CCO[C@H](C)C(=O)[O-] 26515293 166197042 /nfs/dbraw/zinc/19/70/42/166197042.db2.gz NYNJMVZFPBGZPU-RXMQYKEDSA-N -1 0 130.143 0.662 50 30 in-vitro ACEARM C=CCOc1c(C)c(C(=O)[O-])nn1C 45929961 166197107 /nfs/dbraw/zinc/19/71/07/166197107.db2.gz SQQJSUPHKPECEN-UHFFFAOYSA-N -1 0 196.206 0.992 50 30 in-vitro ACEARM C=CCS(=O)(=O)[C@@H](C)C(=O)[O-] 58254187 166198181 /nfs/dbraw/zinc/19/81/81/166198181.db2.gz JUYUHRRXIYBUJR-YFKPBYRVSA-N -1 0 178.209 0.060 50 30 ACEARM C=CC[P@](=O)([O-])O 25695689 166198280 /nfs/dbraw/zinc/19/82/80/166198280.db2.gz RZKYDQNMAUSEDZ-UHFFFAOYSA-N -1 0 122.060 0.350 50 30 in-vitro ACEARM C=CCS(=O)(=O)[O-] 1744569 166198467 /nfs/dbraw/zinc/19/84/67/166198467.db2.gz UIIIBRHUICCMAI-UHFFFAOYSA-N -1 0 122.145 0.060 50 30 in-vitro ACEARM C=CCSCC(=O)[O-] 1743757 166198595 /nfs/dbraw/zinc/19/85/95/166198595.db2.gz BLSMRHBHPHGMSV-UHFFFAOYSA-N -1 0 132.184 0.990 50 30 in-vitro ACEARM C=CCS(=O)(=O)[C@H](C)C(=O)[O-] 58254189 166198836 /nfs/dbraw/zinc/19/88/36/166198836.db2.gz JUYUHRRXIYBUJR-RXMQYKEDSA-N -1 0 178.209 0.060 50 30 ACEARM C=CC[C@@H](C(C)=O)C(=O)[O-] 34753350 166198965 /nfs/dbraw/zinc/19/89/65/166198965.db2.gz HORZDLBFIKOOEY-LURJTMIESA-N -1 0 142.154 0.852 50 30 ACEARM C=CC[C@@H](NC(C)=O)C(=O)[O-] 399836 166199319 /nfs/dbraw/zinc/19/93/19/166199319.db2.gz QTNLDKHXFVSKCF-ZCFIWIBFSA-N -1 0 157.169 0.152 50 30 in-vitro ACEARM C=CC[C@@H](O)C(=O)[O-] 5157892 166200292 /nfs/dbraw/zinc/20/02/92/166200292.db2.gz VFSVBYJVPHDQQC-SCSAIBSYSA-N -1 0 116.116 0.008 50 30 ACEARM C=CC[C@H](C(C)=O)C(=O)[O-] 34753349 166202291 /nfs/dbraw/zinc/20/22/91/166202291.db2.gz HORZDLBFIKOOEY-ZCFIWIBFSA-N -1 0 142.154 0.852 50 30 ACEARM C=CC[C@H](NC(C)=O)C(=O)[O-] 399835 166203690 /nfs/dbraw/zinc/20/36/90/166203690.db2.gz QTNLDKHXFVSKCF-LURJTMIESA-N -1 0 157.169 0.152 50 30 in-vitro ACEARM C=CC[C@H](O)C(=O)[O-] 5157879 166203755 /nfs/dbraw/zinc/20/37/55/166203755.db2.gz VFSVBYJVPHDQQC-BYPYZUCNSA-N -1 0 116.116 0.008 50 30 ACEARM C=CCn1c([O-])cc(C)c(C#N)c1=O 5960755 166208289 /nfs/dbraw/zinc/20/82/89/166208289.db2.gz RCBNWLFCALSAJB-UHFFFAOYSA-N -1 0 190.202 0.920 50 30 ACEARM C=CCn1cc(C(=O)[O-])cn1 37504539 166208356 /nfs/dbraw/zinc/20/83/56/166208356.db2.gz LBTTVMITLWQTSR-UHFFFAOYSA-N -1 0 152.153 0.767 50 30 ACEARM C=CCn1cc(C(=O)[O-])nn1 29127702 166208694 /nfs/dbraw/zinc/20/86/94/166208694.db2.gz QACGJWPGZYTCSY-UHFFFAOYSA-N -1 0 153.141 0.162 50 30 ACEARM C=CCn1nn[n-]c1=S 2556298 166210072 /nfs/dbraw/zinc/21/00/72/166210072.db2.gz HKFDMAICHAYKNB-UHFFFAOYSA-N -1 0 142.187 0.148 50 30 in-vitro ACEARM C=CCn1cccc(C(=O)[O-])c1=O 167819 166210439 /nfs/dbraw/zinc/21/04/39/166210439.db2.gz NNKVCVYNECBKPK-UHFFFAOYSA-N -1 0 179.175 0.733 50 30 in-vitro ACEARM C=CCn1ccnc1C(=O)[O-] 32627952 166210810 /nfs/dbraw/zinc/21/08/10/166210810.db2.gz JOVFIISAKDMWDA-UHFFFAOYSA-N -1 0 152.153 0.767 50 30 in-vitro ACEARM C=C[C@@H](O)CC(=O)[O-] 5157995 166214793 /nfs/dbraw/zinc/21/47/93/166214793.db2.gz AINRQBNLOBQURT-SCSAIBSYSA-N -1 0 116.116 0.008 50 30 in-vitro ACEARM C=C[C@H](C)C(=O)[O-] 4521668 166217087 /nfs/dbraw/zinc/21/70/87/166217087.db2.gz GQWNPIKWYPQUPI-BYPYZUCNSA-N -1 0 100.117 0.893 50 30 ACEARM C=C[C@H](O)CC(=O)[O-] 5157964 166220120 /nfs/dbraw/zinc/22/01/20/166220120.db2.gz AINRQBNLOBQURT-BYPYZUCNSA-N -1 0 116.116 0.008 50 30 in-vitro ACEARM C=C[C@](C)(O)C(=O)[O-] 6067168 166221752 /nfs/dbraw/zinc/22/17/52/166221752.db2.gz SXQCPXKZTFJHQI-YFKPBYRVSA-N -1 0 116.116 0.008 50 30 in-vitro ACEARM C=C[C@](C)(O)CC(=O)[O-] 75523598 166221958 /nfs/dbraw/zinc/22/19/58/166221958.db2.gz JZWQNRBDWROLMD-LURJTMIESA-N -1 0 130.143 0.398 50 30 in-vitro ACEARM CC(=O)/C(=N\[O-])c1ccccn1 100191433 166229946 /nfs/dbraw/zinc/22/99/46/166229946.db2.gz NEQMJYRELXINBD-CSKARUKUSA-N -1 0 164.164 0.849 50 30 ACEARM CC(=O)/C(Cl)=N/[O-] 5132079 166232147 /nfs/dbraw/zinc/23/21/47/166232147.db2.gz KCMDLQKACKNGMB-HYXAFXHYSA-N -1 0 121.523 0.602 50 30 ACEARM CC(=O)/C(C)=N/[O-] 100019285 166232161 /nfs/dbraw/zinc/23/21/61/166232161.db2.gz FSEUPUDHEBLWJY-HWKANZROSA-N -1 0 101.105 0.426 50 30 in-vitro ACEARM CC(=O)/C(C)=N\[O-] 12358749 166232485 /nfs/dbraw/zinc/23/24/85/166232485.db2.gz FSEUPUDHEBLWJY-HYXAFXHYSA-N -1 0 101.105 0.426 50 30 ACEARM CC(=O)/C(C)=C/C(=O)[O-] 4582781 166232517 /nfs/dbraw/zinc/23/25/17/166232517.db2.gz LRRPKULXSOVRRZ-ONEGZZNKSA-N -1 0 128.127 0.606 50 30 ACEARM CC(=O)/C=N\[O-] 100011415 166233354 /nfs/dbraw/zinc/23/33/54/166233354.db2.gz OVGLVOLWBBGQHS-RQOWECAXSA-N -1 0 87.078 0.035 50 30 in-vitro ACEARM CC(=O)/C=N/[O-] 14620046 166233531 /nfs/dbraw/zinc/23/35/31/166233531.db2.gz OVGLVOLWBBGQHS-DUXPYHPUSA-N -1 0 87.078 0.035 50 30 in-vitro ACEARM CC(=O)/C=C\C(=O)[O-] 30726228 166233879 /nfs/dbraw/zinc/23/38/79/166233879.db2.gz XGTKSWVCNVUVHG-IHWYPQMZSA-N -1 0 114.100 0.216 50 30 in-man,metabolite ACEARM CC(=O)C(C)(C)[C@@H](C#N)C(=O)[O-] 494439 166234593 /nfs/dbraw/zinc/23/45/93/166234593.db2.gz HIDHGDMDEGNMOO-LURJTMIESA-N -1 0 169.180 0.826 50 30 ACEARM CC(=O)C1=C(C)NC(=O)[C@@H]1CC(=O)[O-] 100011332 166234633 /nfs/dbraw/zinc/23/46/33/166234633.db2.gz OQNGSPJQFGPEJW-ZCFIWIBFSA-N -1 0 197.190 0.070 50 30 in-vitro ACEARM CC(=O)C(C)(C)[C@H](C#N)C(=O)[O-] 494440 166234853 /nfs/dbraw/zinc/23/48/53/166234853.db2.gz HIDHGDMDEGNMOO-ZCFIWIBFSA-N -1 0 169.180 0.826 50 30 ACEARM CC(=O)C(C)=N[O-] 254478014 166234947 /nfs/dbraw/zinc/23/49/47/166234947.db2.gz FSEUPUDHEBLWJY-UHFFFAOYSA-N -1 0 101.105 0.426 50 30 ACEARM CC(=O)C1=C(C)NC(=O)[C@H]1CC(=O)[O-] 5191582 166235482 /nfs/dbraw/zinc/23/54/82/166235482.db2.gz OQNGSPJQFGPEJW-LURJTMIESA-N -1 0 197.190 0.070 50 30 in-vitro ACEARM CC(=O)N[C@@H](C(=O)[O-])C(C)(C)S 154544 166278693 /nfs/dbraw/zinc/27/86/93/166278693.db2.gz MNNBCKASUFBXCO-YFKPBYRVSA-N -1 0 191.252 0.284 50 30 in-vitro ACEARM CC(=O)N[C@H](C(=O)[O-])C(C)(C)S 154546 166279303 /nfs/dbraw/zinc/27/93/03/166279303.db2.gz MNNBCKASUFBXCO-RXMQYKEDSA-N -1 0 191.252 0.284 50 30 in-vitro ACEARM CC1=CC(=O)C(=C(C)[O-])C(=O)O1 19230132 166301442 /nfs/dbraw/zinc/30/14/42/166301442.db2.gz PGRHXDWITVMQBC-SSDOTTSWSA-N -1 0 168.148 0.221 50 30 biogenic,in-man ACEARM CC1=CC(=O)C(=C(C)[O-])C(=O)O1 32911469 166308074 /nfs/dbraw/zinc/30/80/74/166308074.db2.gz PGRHXDWITVMQBC-ZETCQYMHSA-N -1 0 168.148 0.221 50 30 biogenic,in-man ACEARM CC(=O)c1cc(C#N)c(=O)[n-]c1C 95626697 166317716 /nfs/dbraw/zinc/31/77/16/166317716.db2.gz BPHCKZKXAHIRPD-UHFFFAOYSA-N -1 0 176.175 0.758 50 30 in-vitro ACEARM CC(C)(C#N)C(=O)[O-] 16698745 166337943 /nfs/dbraw/zinc/33/79/43/166337943.db2.gz DZDVNAVPCCNJRK-UHFFFAOYSA-N -1 0 113.116 0.621 50 30 in-vitro ACEARM CC(C)(C)C1=NOC(=O)/C1=N/[O-] 100075164 166347904 /nfs/dbraw/zinc/34/79/04/166347904.db2.gz KTCKFCPXQYKXIS-XBXARRHUSA-N -1 0 170.168 0.776 50 30 ACEARM CC(C)(C)OC(=O)NCC(=O)[O-] 82070496 166368919 /nfs/dbraw/zinc/36/89/19/166368919.db2.gz VRPJIFMKZZEXLR-UHFFFAOYSA-N -1 0 175.184 0.800 50 30 biogenic,in-vitro ACEARM CC(C)(C)OC(=O)N=S(C)(=O)[O-] 34180237 166369425 /nfs/dbraw/zinc/36/94/25/166369425.db2.gz GAIZFMKSOHADOV-UHFFFAOYSA-N -1 0 195.240 0.675 50 30 in-vitro ACEARM CC(C)(C)OC(=O)NCC#CC(=O)[O-] 39091262 166370455 /nfs/dbraw/zinc/37/04/55/166370455.db2.gz UEFFBQMMDMUCRR-UHFFFAOYSA-N -1 0 199.206 0.599 50 30 in-vitro ACEARM CC(C)(C)n1[n-]cc(C#N)c1=N 102949376 166390419 /nfs/dbraw/zinc/39/04/19/166390419.db2.gz SATYGRNLLRVMJF-UHFFFAOYSA-N -1 0 164.212 0.922 50 30 ACEARM CC(C)(S)C(=O)[O-] 5298693 166411412 /nfs/dbraw/zinc/41/14/12/166411412.db2.gz JTMBCYAUSCBSEY-UHFFFAOYSA-N -1 0 120.173 0.779 50 30 in-vitro ACEARM CC(C)=NO[C@H](C)C(=O)[O-] 5211620 166422553 /nfs/dbraw/zinc/42/25/53/166422553.db2.gz DVTXLOLRLNACCF-RXMQYKEDSA-N -1 0 145.158 0.872 50 30 ACEARM CC(CCC(=O)[O-])=NC(N)=O 254822550 166652152 /nfs/dbraw/zinc/65/21/52/166652152.db2.gz JZHLEPIKZVVHKC-UHFFFAOYSA-N -1 0 158.157 0.391 50 30 ACEARM CC(F)(F)/C(N)=N/[O-] 104597666 166654690 /nfs/dbraw/zinc/65/46/90/166654690.db2.gz FDFLJSCBVMZXTD-UHFFFAOYSA-N -1 0 124.090 0.388 50 30 ACEARM CC1(C)CC(=O)C=C(C(=O)[O-])O1 2149361 166667311 /nfs/dbraw/zinc/66/73/11/166667311.db2.gz ANKQOBXQEHGUJT-UHFFFAOYSA-N -1 0 170.164 0.723 50 30 biogenic,in-vitro ACEARM CC1(C)CC(=O)C=C(NCC(=O)[O-])C1 100672069 166667789 /nfs/dbraw/zinc/66/77/89/166667789.db2.gz MKILHWOJDFVJNQ-UHFFFAOYSA-N -1 0 197.234 0.934 50 30 ACEARM CC1(C)[C@@H](C=O)[C@@H]1C(=O)[O-] 5765581 166698122 /nfs/dbraw/zinc/69/81/22/166698122.db2.gz PTQGFDXPHNRDCV-CRCLSJGQSA-N -1 0 142.154 0.542 50 30 ACEARM CC1(C)[C@@H](C(=O)[O-])[C@H]1C=O 5762691 166698388 /nfs/dbraw/zinc/69/83/88/166698388.db2.gz PTQGFDXPHNRDCV-RFZPGFLSSA-N -1 0 142.154 0.542 50 30 ACEARM CCN(CC)C(=O)/C(=N/[O-])C(C)=O 5452751 167160672 /nfs/dbraw/zinc/16/06/72/167160672.db2.gz DWYHBWDHUIENDA-VQHVLOKHSA-N -1 0 186.211 0.274 50 30 ACEARM CCN(CC)C(=O)NOC(=O)[O-] 3121789 167161339 /nfs/dbraw/zinc/16/13/39/167161339.db2.gz UFOAZFVGYYIGJU-UHFFFAOYSA-N -1 0 176.172 0.647 50 30 ACEARM CCOC(=O)/C(Cl)=N/[O-] 100002387 167317020 /nfs/dbraw/zinc/31/70/20/167317020.db2.gz UXOLDCOJRAMLTQ-UTCJRWHESA-N -1 0 151.549 0.576 50 30 in-vitro ACEARM CCOC(=O)/C(=N\[O-])n1ccnc1 100206593 167317469 /nfs/dbraw/zinc/31/74/69/167317469.db2.gz PKCGPWVDIRYRLZ-RMKNXTFCSA-N -1 0 183.167 0.082 50 30 ACEARM CCOC(=O)/C(=N\[O-])C(F)(F)F 100097768 167317713 /nfs/dbraw/zinc/31/77/13/167317713.db2.gz WFQNJACLNVYAIK-YCRREMRBSA-N -1 0 185.101 0.942 50 30 ACEARM CCOC(=O)/C(=N/[O-])c1ccncc1 71773984 167318069 /nfs/dbraw/zinc/31/80/69/167318069.db2.gz JZSGVBAWLVBQLG-DHZHZOJOSA-N -1 0 194.190 0.823 50 30 ACEARM CCOC(=O)/C(CC)=N/[O-] 16889901 167318119 /nfs/dbraw/zinc/31/81/19/167318119.db2.gz IXWKMXRVEZQGEG-FNORWQNLSA-N -1 0 145.158 0.790 50 30 ACEARM CCOC(=O)/C(=N/[O-])c1ccccn1 91305376 167318162 /nfs/dbraw/zinc/31/81/62/167318162.db2.gz YGQZRRVGGCVMQR-DHZHZOJOSA-N -1 0 194.190 0.823 50 30 ACEARM CCOC(=O)/C(Cl)=N\[O-] 100009131 167318472 /nfs/dbraw/zinc/31/84/72/167318472.db2.gz UXOLDCOJRAMLTQ-ZZXKWVIFSA-N -1 0 151.549 0.576 50 30 ACEARM CCOC(=O)/C(C)=N/[O-] 14684534 167318531 /nfs/dbraw/zinc/31/85/31/167318531.db2.gz BJBDPHKMAMMTFW-GQCTYLIASA-N -1 0 131.131 0.400 50 30 ACEARM CCOC(=O)/C(C)=N\[O-] 100222986 167318848 /nfs/dbraw/zinc/31/88/48/167318848.db2.gz BJBDPHKMAMMTFW-XQRVVYSFSA-N -1 0 131.131 0.400 50 30 ACEARM CCOC(=O)/C(=N\[O-])c1ccccn1 17328685 167319177 /nfs/dbraw/zinc/31/91/77/167319177.db2.gz YGQZRRVGGCVMQR-FLIBITNWSA-N -1 0 194.190 0.823 50 30 ACEARM CCOC(=O)C(=N\[O-])/C(C)=N\O 37638243 167322330 /nfs/dbraw/zinc/32/23/30/167322330.db2.gz FXPJMNPPJLLIMZ-IUNAMMOKSA-N -1 0 174.156 0.230 50 30 ACEARM CCOC(=O)c1[n-]oc(=O)c1C 100084358 167326695 /nfs/dbraw/zinc/32/66/95/167326695.db2.gz IRFRNHVNUXOBBJ-BYPYZUCNSA-N -1 0 171.152 0.098 50 30 ACEARM CCOC(=O)c1[n-]oc(=O)c1C 1602605 167327416 /nfs/dbraw/zinc/32/74/16/167327416.db2.gz IRFRNHVNUXOBBJ-SCSAIBSYSA-N -1 0 171.152 0.098 50 30 ACEARM CCOC(=O)Cc1c(C)noc1[O-] 103139225 167337309 /nfs/dbraw/zinc/33/73/09/167337309.db2.gz QUGROQNFADGKRG-ZCFIWIBFSA-N -1 0 185.179 0.489 50 30 ACEARM CCOC(=O)NC([O-])=CC#N 1689745 167343488 /nfs/dbraw/zinc/34/34/88/167343488.db2.gz HSOGVWWWGVFXGF-UHFFFAOYSA-N -1 0 156.141 0.173 50 30 in-vitro ACEARM CCOC(=O)c1cc(C#N)[n-]n1 217736647 167370017 /nfs/dbraw/zinc/37/00/17/167370017.db2.gz VQHFICXBLBEZLF-UHFFFAOYSA-N -1 0 165.152 0.458 50 30 ACEARM CCOC(=O)c1c[n-]c(=O)c(C#N)c1 39256821 167374013 /nfs/dbraw/zinc/37/40/13/167374013.db2.gz VQGMRETZBGIACU-UHFFFAOYSA-N -1 0 192.174 0.836 50 30 ACEARM CC[C@H](C#N)C(=O)[O-] 2036321 167587000 /nfs/dbraw/zinc/58/70/00/167587000.db2.gz XNINAOUGJUYOQX-SCSAIBSYSA-N -1 0 113.116 0.621 50 30 in-vitro ACEARM CC[C@H](S)C(=O)[O-] 35803364 167672847 /nfs/dbraw/zinc/67/28/47/167672847.db2.gz CFPHMAVQAJGVPV-VKHMYHEASA-N -1 0 120.173 0.779 50 30 in-vitro ACEARM CO/N=C(/C(=O)[O-])c1ccco1 21301148 168075222 /nfs/dbraw/zinc/07/52/22/168075222.db2.gz ZNQCEVIJOQZWLO-SOFGYWHQSA-N -1 0 169.136 0.715 50 30 ACEARM CO/N=C(\C(=O)[O-])c1ccco1 2511782 168075672 /nfs/dbraw/zinc/07/56/72/168075672.db2.gz ZNQCEVIJOQZWLO-VURMDHGXSA-N -1 0 169.136 0.715 50 30 in-vitro ACEARM COC(=O)/C(Cl)=N/[O-] 97978498 168076875 /nfs/dbraw/zinc/07/68/75/168076875.db2.gz QGSZBXNCEKAJIH-DJWKRKHSSA-N -1 0 137.522 0.186 50 30 in-vitro ACEARM COC(=O)/C(=N\[O-])c1ccccn1 95936141 168077177 /nfs/dbraw/zinc/07/71/77/168077177.db2.gz INGNGFMBSDVQRV-YFHOEESVSA-N -1 0 180.163 0.433 50 30 ACEARM COC(=O)C(=N[O-])c1ccccn1 257352017 168079961 /nfs/dbraw/zinc/07/99/61/168079961.db2.gz INGNGFMBSDVQRV-UHFFFAOYSA-N -1 0 180.163 0.433 50 30 ACEARM COC(=O)c1cc(C#N)c(=O)[n-]c1C 4002321 168125983 /nfs/dbraw/zinc/12/59/83/168125983.db2.gz CONOYSKOLFZPBL-UHFFFAOYSA-N -1 0 192.174 0.754 50 30 in-vitro ACEARM COC(=O)c1c[n-]c(=O)c(C#N)c1 12505479 168126016 /nfs/dbraw/zinc/12/60/16/168126016.db2.gz LVRFNIGGWFTAGC-UHFFFAOYSA-N -1 0 178.147 0.033 50 30 in-vitro ACEARM COC(=O)c1cc(C)[n-]c(=O)c1C#N 8637956 168126334 /nfs/dbraw/zinc/12/63/34/168126334.db2.gz MGPAFDWANYPSBL-UHFFFAOYSA-N -1 0 192.174 0.342 50 30 ACEARM COC(=O)c1ccc(/C=N/[O-])o1 19941870 168130657 /nfs/dbraw/zinc/13/06/57/168130657.db2.gz TURYBNIWXUKAHH-XBXARRHUSA-N -1 0 169.136 0.874 50 30 ACEARM COC(=O)c1sc(C#N)c([O-])c1O 20280921 168138832 /nfs/dbraw/zinc/13/88/32/168138832.db2.gz VUBFZWRHRXLGPJ-UHFFFAOYSA-N -1 0 199.187 0.818 50 30 in-vitro ACEARM COC(=O)c1noc(C)c1/C(C)=N/[O-] 122815 168139764 /nfs/dbraw/zinc/13/97/64/168139764.db2.gz IACZFEOGSSWSCZ-RUDMXATFSA-N -1 0 198.178 0.968 50 30 ACEARM COC(OC)c1ccc(C#N)c(=O)[n-]1 4002961 168142434 /nfs/dbraw/zinc/14/24/34/168142434.db2.gz XUBFOTULRCXHJD-UHFFFAOYSA-N -1 0 194.190 0.950 50 30 in-vitro ACEARM COCc1cc(C)[n-]c(=O)c1C#N 4064249 168150400 /nfs/dbraw/zinc/15/04/00/168150400.db2.gz YEIGHVOFFVNGBI-MRVPVSSYSA-N -1 0 178.191 0.700 50 30 ACEARM COCc1cc(C)[n-]c(=O)c1C#N 4064251 168150978 /nfs/dbraw/zinc/15/09/78/168150978.db2.gz YEIGHVOFFVNGBI-QMMMGPOBSA-N -1 0 178.191 0.700 50 30 ACEARM COCCCNC(=O)C=CC(=O)[O-] 82076778 168151962 /nfs/dbraw/zinc/15/19/62/168151962.db2.gz FVQFTIGUHCQYLZ-ONEGZZNKSA-N -1 0 187.195 0.620 50 30 ACEARM COCc1cc(C)c(C#N)c(=O)[n-]1 8614749 168192614 /nfs/dbraw/zinc/19/26/14/168192614.db2.gz DHVLLSAJEHIDHO-UHFFFAOYSA-N -1 0 178.191 0.701 50 30 ACEARM COCc1cc(C)[n-]c(=O)c1C#N 18156358 168193781 /nfs/dbraw/zinc/19/37/81/168193781.db2.gz KLNRUMOPNATILS-UHFFFAOYSA-N -1 0 178.191 0.701 50 30 biogenic,in-vitro ACEARM COc1c(Cl)c[n-]c(=O)c1C#N 21985507 168225815 /nfs/dbraw/zinc/22/58/15/168225815.db2.gz NSFMNXCAJNVYKF-UHFFFAOYSA-N -1 0 184.582 0.909 50 30 in-vitro ACEARM COc1c(O)cc(C(=O)[O-])cc1C#N 26578186 168226851 /nfs/dbraw/zinc/22/68/51/168226851.db2.gz OAVDWAYIRGAPCO-UHFFFAOYSA-N -1 0 193.158 0.971 50 30 ACEARM COc1cc[n-]c(=O)c1C#N 12471710 168242774 /nfs/dbraw/zinc/24/27/74/168242774.db2.gz MWGIDWPSRDMIQN-UHFFFAOYSA-N -1 0 150.137 0.255 50 30 in-vitro ACEARM COc1ccc2c(c1)/C(=N/[O-])C(=O)N2 13126764 168261785 /nfs/dbraw/zinc/26/17/85/168261785.db2.gz OSKPVOXJKMUVNQ-UHFFFAOYSA-N -1 0 192.174 0.826 50 30 ACEARM COc1cncc(C#N)c1C(=O)[O-] 35270431 168281598 /nfs/dbraw/zinc/28/15/98/168281598.db2.gz LLCIVMLWBCMHRH-UHFFFAOYSA-N -1 0 178.147 0.660 50 30 in-vitro ACEARM COc1[n-]c(=O)c([N+](=O)[O-])cc1C#N 4625990 168284110 /nfs/dbraw/zinc/28/41/10/168284110.db2.gz ABTXODMFVHEDOZ-UHFFFAOYSA-N -1 0 195.134 0.576 50 30 ACEARM CS(=O)(=O)[N-]c1ccccc1C#N 869724 168293333 /nfs/dbraw/zinc/29/33/33/168293333.db2.gz RKJYYYHFUOVDAD-UHFFFAOYSA-N -1 0 196.231 0.930 50 30 in-vitro ACEARM CSc1nc(C)[n-]c(=O)c1C#N 13657671 168314149 /nfs/dbraw/zinc/31/41/49/168314149.db2.gz SSWJKGVCZRWCAF-UHFFFAOYSA-N -1 0 181.220 0.672 50 30 ACEARM CSc1ncc(C#N)c(=O)[n-]1 8647789 168316589 /nfs/dbraw/zinc/31/65/89/168316589.db2.gz XTLKENCFQIAAJK-UHFFFAOYSA-N -1 0 167.193 0.363 50 30 in-vitro ACEARM CSc1nncc(/C(C)=N/[O-])n1 101486744 168318016 /nfs/dbraw/zinc/31/80/16/168318016.db2.gz GLKZAJHBZFDUDT-ONNFQVAWSA-N -1 0 184.224 0.792 50 30 ACEARM C[C@@H](C#N)C(=O)[O-] 1607210 168320032 /nfs/dbraw/zinc/32/00/32/168320032.db2.gz JDEFPFLTCXIVDH-VKHMYHEASA-N -1 0 99.089 0.231 50 30 ACEARM C[C@@H](CS)C(=O)[O-] 5138734 168353563 /nfs/dbraw/zinc/35/35/63/168353563.db2.gz MHRDCHHESNJQIS-VKHMYHEASA-N -1 0 120.173 0.637 50 30 in-vitro ACEARM C[C@@H](S)CC(=O)[O-] 5652372 168403356 /nfs/dbraw/zinc/40/33/56/168403356.db2.gz RQPNXPWEGVCPCX-GSVOUGTGSA-N -1 0 120.173 0.779 50 30 in-vitro ACEARM Cc1nc2c(C#N)c[n-]n2c(=O)c1C 136094502 343974543 /nfs/dbraw/zinc/97/45/43/343974543.db2.gz HTPIVKYDFMWQOP-UHFFFAOYSA-N -1 0 188.190 0.511 50 30 ACEARM C[C@H](CS)C(=O)[O-] 2567310 168537333 /nfs/dbraw/zinc/53/73/33/168537333.db2.gz MHRDCHHESNJQIS-GSVOUGTGSA-N -1 0 120.173 0.637 50 30 in-vitro ACEARM C[S+](C)(C)=O 100006210 168693458 /nfs/dbraw/zinc/69/34/58/168693458.db2.gz YRYSAWZMIRQUBO-UHFFFAOYSA-N -1 0 93.171 0.375 50 30 in-vitro ACEARM Cc1c(N)c(C#N)cc(C(=O)[O-])c1O 39083813 168713034 /nfs/dbraw/zinc/71/30/34/168713034.db2.gz PMIRQABZZUUPJI-UHFFFAOYSA-N -1 0 192.174 0.853 50 30 ACEARM Cc1nc(C#N)c(C#N)[n-]c1=O 68591855 168930150 /nfs/dbraw/zinc/93/01/50/168930150.db2.gz GWQUFNJIVJLZRO-UHFFFAOYSA-N -1 0 160.136 0.234 50 30 ACEARM Cc1cc(=O)[n-]c(N=CN(C)O)n1 4002863 168725118 /nfs/dbraw/zinc/72/51/18/168725118.db2.gz JIDMYVMFEVHEDW-XBXARRHUSA-N -1 0 182.183 0.059 50 30 ACEARM Cc1cc(=O)n2[n-]c(C)c(C#N)c2n1 4678050 168775759 /nfs/dbraw/zinc/77/57/59/168775759.db2.gz BKSHVOLSNPIESV-UHFFFAOYSA-N -1 0 188.190 0.923 50 30 ACEARM Cc1cc(=O)n2[n-]cc(C#N)c2n1 8914510 168775972 /nfs/dbraw/zinc/77/59/72/168775972.db2.gz AVSZJJQYCBYHBP-UHFFFAOYSA-N -1 0 174.163 0.615 50 30 ACEARM Cc1csc(/C(=N\[O-])C(N)=O)n1 13739544 168919381 /nfs/dbraw/zinc/91/93/81/168919381.db2.gz SDSDHKDHHRJEFK-WTKPLQERSA-N -1 0 185.208 0.115 50 30 ACEARM Cc1onc(CC(=O)[O-])c1C#N 45814218 169013643 /nfs/dbraw/zinc/01/36/43/169013643.db2.gz OFAJKJYAXWKZSZ-UHFFFAOYSA-N -1 0 166.136 0.482 50 30 ACEARM Cn1c(C#N)ccc1C(=O)[O-] 211848865 169031800 /nfs/dbraw/zinc/03/18/00/169031800.db2.gz FRHZAVVAGSNTDI-UHFFFAOYSA-N -1 0 150.137 0.595 50 30 ACEARM Cn1c(C#N)ccc1CC(=O)[O-] 34589926 169031857 /nfs/dbraw/zinc/03/18/57/169031857.db2.gz APMOBEWQZBWHBO-UHFFFAOYSA-N -1 0 164.164 0.524 50 30 in-vitro ACEARM Cn1c(=O)[n-]c(Cl)c(C#N)c1=O 238854434 169034865 /nfs/dbraw/zinc/03/48/65/169034865.db2.gz NRGGSKQJLCNFET-UHFFFAOYSA-N -1 0 185.570 0.011 50 30 in-vitro ACEARM Cn1cc(C#N)cc1C(=O)[O-] 72296309 169036715 /nfs/dbraw/zinc/03/67/15/169036715.db2.gz LLTHJWLVXXYIQH-UHFFFAOYSA-N -1 0 150.137 0.595 50 30 in-vitro ACEARM Cn1cc(C(=O)/C=C\C(=O)[O-])cn1 168775370 169037354 /nfs/dbraw/zinc/03/73/54/169037354.db2.gz ZNNIORXFCDXSQN-IHWYPQMZSA-N -1 0 180.163 0.244 50 30 ACEARM Cn1cc(C#N)c(N)c1C(=O)[O-] 20285359 169037386 /nfs/dbraw/zinc/03/73/86/169037386.db2.gz OGLORRUAZLHPJO-UHFFFAOYSA-N -1 0 165.152 0.177 50 30 ACEARM Cn1ncc2c(=O)c(C#N)c[n-]c21 75564162 169065726 /nfs/dbraw/zinc/06/57/26/169065726.db2.gz NKDSEKUUMPAYNS-UHFFFAOYSA-N -1 0 174.163 0.546 50 30 ACEARM N#CC1=C([O-])CCCC1=O 102346750 169092761 /nfs/dbraw/zinc/09/27/61/169092761.db2.gz DKSUSVSHXVOWDZ-UHFFFAOYSA-N -1 0 137.138 0.448 50 30 ACEARM N#CC1CC(C(=O)[O-])C1 97758344 169093367 /nfs/dbraw/zinc/09/33/67/169093367.db2.gz AJZROLCXFIZNQX-UHFFFAOYSA-N -1 0 125.127 0.621 50 30 in-vitro ACEARM N#CCCn1cccc(C(=O)[O-])c1=O 71873554 169095485 /nfs/dbraw/zinc/09/54/85/169095485.db2.gz NIGZUWVZRNCVLT-UHFFFAOYSA-N -1 0 192.174 0.460 50 30 ACEARM N#CCN1CCC[C@H](C(=O)[O-])C1 95908782 169096336 /nfs/dbraw/zinc/09/63/36/169096336.db2.gz SGBHVDXCFYVZCF-ZETCQYMHSA-N -1 0 168.196 0.307 50 30 ACEARM N#CCN1CCC[C@@H](C(=O)[O-])C1 95908783 169097022 /nfs/dbraw/zinc/09/70/22/169097022.db2.gz SGBHVDXCFYVZCF-SSDOTTSWSA-N -1 0 168.196 0.307 50 30 ACEARM N#CCN1CCC(C(=O)[O-])CC1 31945802 169097248 /nfs/dbraw/zinc/09/72/48/169097248.db2.gz KBWJWXSJAMKKSO-UHFFFAOYSA-N -1 0 168.196 0.307 50 30 ACEARM N#CCSCC(=O)[O-] 19268305 169099779 /nfs/dbraw/zinc/09/97/79/169099779.db2.gz JRRFRAHROZUYJH-UHFFFAOYSA-N -1 0 131.156 0.328 50 30 in-vitro ACEARM N#CCc1ccc(C(=O)[O-])nc1 43827837 169102507 /nfs/dbraw/zinc/10/25/07/169102507.db2.gz XOFXAOWIVZWNIB-UHFFFAOYSA-N -1 0 162.148 0.846 50 30 ACEARM N#Cc1c[nH]c(C(=O)[O-])c1 26895917 169114689 /nfs/dbraw/zinc/11/46/89/169114689.db2.gz SAEZQFNKTQKVSM-UHFFFAOYSA-N -1 0 136.110 0.585 50 30 in-vitro ACEARM N#Cc1cc(C(=O)[O-])c[nH]1 95347590 169114721 /nfs/dbraw/zinc/11/47/21/169114721.db2.gz UMRGIABRVCLTBF-UHFFFAOYSA-N -1 0 136.110 0.585 50 30 in-vitro ACEARM N#Cc1cc(C(=O)[O-])c(O)cc1N 39247289 169114809 /nfs/dbraw/zinc/11/48/09/169114809.db2.gz IEBSIOLXESUWCZ-UHFFFAOYSA-N -1 0 178.147 0.544 50 30 in-vitro ACEARM N#Cc1c[n-]c(=O)c(Cl)c1 22995856 169114954 /nfs/dbraw/zinc/11/49/54/169114954.db2.gz QIZPRLXDVKDBRQ-UHFFFAOYSA-N -1 0 154.556 0.900 50 30 ACEARM N#Cc1cc(C(=O)[O-])ccc1N 34115404 169115391 /nfs/dbraw/zinc/11/53/91/169115391.db2.gz SCDUHKOJSMYVPO-UHFFFAOYSA-N -1 0 162.148 0.839 50 30 in-vitro ACEARM N#Cc1cc(C(=O)[O-])no1 82410725 169115682 /nfs/dbraw/zinc/11/56/82/169115682.db2.gz UHAULYQZAGMLBN-UHFFFAOYSA-N -1 0 138.082 0.244 50 30 ACEARM N#Cc1cc(C(=O)[O-])ccn1 2525020 169115722 /nfs/dbraw/zinc/11/57/22/169115722.db2.gz MPSVJNPESHZCIB-UHFFFAOYSA-N -1 0 148.121 0.651 50 30 in-vitro ACEARM N#Cc1cc(C(=O)[O-])ccc1O 15021584 169115882 /nfs/dbraw/zinc/11/58/82/169115882.db2.gz KUCSFDLSLAVLBY-UHFFFAOYSA-N -1 0 163.132 0.962 50 30 in-vitro ACEARM N#Cc1cc(N)cc(C(=O)[O-])c1 14985993 169116359 /nfs/dbraw/zinc/11/63/59/169116359.db2.gz CCWVOHSNQZFXQU-UHFFFAOYSA-N -1 0 162.148 0.839 50 30 in-vitro ACEARM N#Cc1cc(N)ccc1C(=O)[O-] 238582935 169116543 /nfs/dbraw/zinc/11/65/43/169116543.db2.gz IOOPOUVWODSDLW-UHFFFAOYSA-N -1 0 162.148 0.839 50 30 in-vitro ACEARM N#Cc1cc(CC(=O)[O-])ccn1 14984873 169116936 /nfs/dbraw/zinc/11/69/36/169116936.db2.gz RUHXLBCLPMDMFS-UHFFFAOYSA-N -1 0 162.148 0.580 50 30 ACEARM N#Cc1cc(Cl)c[n-]c1=O 22995842 169117272 /nfs/dbraw/zinc/11/72/72/169117272.db2.gz AKMIOMIUEDPIMY-UHFFFAOYSA-N -1 0 154.556 0.900 50 30 in-vitro ACEARM N#Cc1cc2c([nH]c1=O)CCC2 9312275 169117799 /nfs/dbraw/zinc/11/77/99/169117799.db2.gz CNZRRQHIZFDOSX-UHFFFAOYSA-N -1 0 160.176 0.735 50 30 biogenic,in-vitro ACEARM N#Cc1cc(=O)[nH]cn1 96034463 169117910 /nfs/dbraw/zinc/11/79/10/169117910.db2.gz UKIHWDBYRWTOBR-UHFFFAOYSA-N -1 0 121.099 0.054 50 30 in-vitro ACEARM N#Cc1cc(O)c([O-])c([N+](=O)[O-])c1 27985035 169118199 /nfs/dbraw/zinc/11/81/99/169118199.db2.gz JRBDMOJXCREXNN-UHFFFAOYSA-N -1 0 180.119 0.878 50 30 ACEARM N#Cc1cc([N+](=O)[O-])c[n-]c1=O 12504769 169118266 /nfs/dbraw/zinc/11/82/66/169118266.db2.gz HLQZJYLEGMYYBY-UHFFFAOYSA-N -1 0 165.108 0.155 50 30 in-vitro ACEARM N#Cc1cc2n[nH]nc2cc1C#N 130038 169118279 /nfs/dbraw/zinc/11/82/79/169118279.db2.gz DOBRSOMSFCYWPN-UHFFFAOYSA-N -1 0 169.147 0.701 50 30 ACEARM N#Cc1cc(O)ccc1O 405075 169118305 /nfs/dbraw/zinc/11/83/05/169118305.db2.gz APGLXTXFTYAQKC-UHFFFAOYSA-N -1 0 135.122 0.969 50 30 ACEARM N#Cc1cc(O)cc(O)c1 2565999 169118598 /nfs/dbraw/zinc/11/85/98/169118598.db2.gz ABHOEQJNEOMTEK-UHFFFAOYSA-N -1 0 135.122 0.969 50 30 in-vitro ACEARM N#Cc1ccc(CC(=O)C(=O)[O-])cc1 37115665 169119293 /nfs/dbraw/zinc/11/92/93/169119293.db2.gz YMOQJIWHKXKWDN-UHFFFAOYSA-N -1 0 189.170 0.754 50 30 ACEARM N#Cc1ccc(CC(=O)[O-])nc1 230854562 169119654 /nfs/dbraw/zinc/11/96/54/169119654.db2.gz UJABRARBVZMEML-UHFFFAOYSA-N -1 0 162.148 0.580 50 30 in-vitro ACEARM N#Cc1ccc(C(=O)[O-])c(N)c1 83822451 169119780 /nfs/dbraw/zinc/11/97/80/169119780.db2.gz LTYSISNGLCCCBW-UHFFFAOYSA-N -1 0 162.148 0.839 50 30 in-vitro ACEARM N#Cc1ccc(C(=O)[O-])nc1 12336459 169119811 /nfs/dbraw/zinc/11/98/11/169119811.db2.gz HRLVPHGCEGTVLK-UHFFFAOYSA-N -1 0 148.121 0.651 50 30 in-vitro ACEARM N#Cc1ccc(C(=O)[O-])cc1N 38433886 169119919 /nfs/dbraw/zinc/11/99/19/169119919.db2.gz VEDDRDQNFWIJHM-UHFFFAOYSA-N -1 0 162.148 0.839 50 30 in-vitro ACEARM N#Cc1ccc(/C=N\O)[n-]c1=O 100468313 169120051 /nfs/dbraw/zinc/12/00/51/169120051.db2.gz SFVUUPUJNRMWJC-WTKPLQERSA-N -1 0 163.136 0.055 50 30 ACEARM N#Cc1ccc(C(=O)[O-])c(O)c1 34628358 169120069 /nfs/dbraw/zinc/12/00/69/169120069.db2.gz RESKSOIIHUXLOJ-UHFFFAOYSA-N -1 0 163.132 0.962 50 30 in-vitro ACEARM N#Cc1ccc(/C=N/O)[n-]c1=O 13285610 169120088 /nfs/dbraw/zinc/12/00/88/169120088.db2.gz SFVUUPUJNRMWJC-RUDMXATFSA-N -1 0 163.136 0.055 50 30 in-vitro ACEARM N#Cc1ccc(C(=O)[O-])cc1O 14443328 169120201 /nfs/dbraw/zinc/12/02/01/169120201.db2.gz PAVYLTWYIJWKFM-UHFFFAOYSA-N -1 0 163.132 0.962 50 30 in-vitro ACEARM N#Cc1ccc(CC(=O)[O-])cc1N 238657793 169120252 /nfs/dbraw/zinc/12/02/52/169120252.db2.gz JXBOJXPGLVDFKQ-UHFFFAOYSA-N -1 0 176.175 0.768 50 30 ACEARM N#Cc1ccc(C(=O)[O-])[nH]1 72338653 169120356 /nfs/dbraw/zinc/12/03/56/169120356.db2.gz RCODEPXKMGSYIA-UHFFFAOYSA-N -1 0 136.110 0.585 50 30 in-vitro ACEARM N#Cc1ccc(C(=O)[O-])cn1 1495010 169120396 /nfs/dbraw/zinc/12/03/96/169120396.db2.gz WMHSQCDPPJRWIL-UHFFFAOYSA-N -1 0 148.121 0.651 50 30 in-vitro ACEARM N#Cc1ccc(C(=O)[O-])o1 31773267 169120499 /nfs/dbraw/zinc/12/04/99/169120499.db2.gz HHHCADSYQQJUGV-UHFFFAOYSA-N -1 0 137.094 0.849 50 30 in-vitro ACEARM N#Cc1ccc(N)cc1C(=O)[O-] 169800978 169121279 /nfs/dbraw/zinc/12/12/79/169121279.db2.gz HIISDZHEKAVMKW-UHFFFAOYSA-N -1 0 162.148 0.839 50 30 ACEARM N#Cc1ccc(NCC(=O)[O-])nc1 19470589 169121568 /nfs/dbraw/zinc/12/15/68/169121568.db2.gz ODUSFDRHPWOSDW-UHFFFAOYSA-N -1 0 177.163 0.450 50 30 in-vitro ACEARM N#Cc1ccc(N)c(C(=O)[O-])c1 82046816 169121716 /nfs/dbraw/zinc/12/17/16/169121716.db2.gz HQNZNIJPAYTWJK-UHFFFAOYSA-N -1 0 162.148 0.839 50 30 in-vitro ACEARM N#Cc1ccc(O)c(C(=O)[O-])c1 39375000 169122625 /nfs/dbraw/zinc/12/26/25/169122625.db2.gz XUNYRQCTAPBWCF-UHFFFAOYSA-N -1 0 163.132 0.962 50 30 in-vitro ACEARM N#Cc1ccc([O-])cn1 14984854 169122642 /nfs/dbraw/zinc/12/26/42/169122642.db2.gz YUEKWNYGXNDQRO-UHFFFAOYSA-N -1 0 120.111 0.659 50 30 ACEARM N#Cc1cccc(C(=O)[O-])c1O 39374999 169124199 /nfs/dbraw/zinc/12/41/99/169124199.db2.gz YXONTGXEHMEGFO-UHFFFAOYSA-N -1 0 163.132 0.962 50 30 in-vitro ACEARM N#Cc1cccc(=O)[n-]1 44713547 169125056 /nfs/dbraw/zinc/12/50/56/169125056.db2.gz ZGXSOXBXXNEYNE-UHFFFAOYSA-N -1 0 120.111 0.659 50 30 in-vitro ACEARM N#Cc1cccc(C(=O)[O-])n1 14982555 169125077 /nfs/dbraw/zinc/12/50/77/169125077.db2.gz NDFGHOYJWGPBEH-UHFFFAOYSA-N -1 0 148.121 0.651 50 30 ACEARM N#Cc1ccnc(CC(=O)[O-])c1 84312959 169126357 /nfs/dbraw/zinc/12/63/57/169126357.db2.gz FNFIWFYCJMMAKW-UHFFFAOYSA-N -1 0 162.148 0.580 50 30 in-vitro ACEARM N#Cc1ccnc(C(=O)[O-])c1 12336457 169126437 /nfs/dbraw/zinc/12/64/37/169126437.db2.gz CMKZSIGRFONKKC-UHFFFAOYSA-N -1 0 148.121 0.651 50 30 in-vitro ACEARM N#Cc1ccncc1[O-] 39349073 169126504 /nfs/dbraw/zinc/12/65/04/169126504.db2.gz WHPBWFPVRFLVMZ-UHFFFAOYSA-N -1 0 120.111 0.659 50 30 in-vitro ACEARM N#Cc1cccnc1C(=O)[O-] 13542302 169126620 /nfs/dbraw/zinc/12/66/20/169126620.db2.gz MQQNUUHOZRDQQM-UHFFFAOYSA-N -1 0 148.121 0.651 50 30 in-vitro ACEARM N#Cc1cccnc1NCC(=O)[O-] 19427732 169126709 /nfs/dbraw/zinc/12/67/09/169126709.db2.gz BOFWMUSVDDWBES-UHFFFAOYSA-N -1 0 177.163 0.450 50 30 in-vitro ACEARM N#Cc1cccn2cc(C(=O)[O-])nc12 89201720 169126799 /nfs/dbraw/zinc/12/67/99/169126799.db2.gz DVBCAETXRMMZMU-UHFFFAOYSA-N -1 0 187.158 0.904 50 30 ACEARM N#Cc1ccncc1C(=O)[O-] 39140306 169126974 /nfs/dbraw/zinc/12/69/74/169126974.db2.gz JAKDLDWUKSYREG-UHFFFAOYSA-N -1 0 148.121 0.651 50 30 in-vitro ACEARM N#Cc1ccn2ncc(C(=O)[O-])c2c1 82391907 169127159 /nfs/dbraw/zinc/12/71/59/169127159.db2.gz NGQCLCZMPCCOAN-UHFFFAOYSA-N -1 0 187.158 0.904 50 30 in-vitro ACEARM N#Cc1cnc(C(=O)[O-])c(F)c1 147025052 169128243 /nfs/dbraw/zinc/12/82/43/169128243.db2.gz XFSFTCXJXGULGN-UHFFFAOYSA-N -1 0 166.111 0.791 50 30 ACEARM N#Cc1cnc(=O)[n-]c1 39053759 169128278 /nfs/dbraw/zinc/12/82/78/169128278.db2.gz VIALDVYHGXADJR-UHFFFAOYSA-N -1 0 121.099 0.054 50 30 in-vitro ACEARM N#Cc1cncc(C(=O)[O-])c1 21984982 169128658 /nfs/dbraw/zinc/12/86/58/169128658.db2.gz YLVWEUCOZIMGPV-UHFFFAOYSA-N -1 0 148.121 0.651 50 30 ACEARM N#Cc1c[n-]c(=O)cn1 34380560 169129205 /nfs/dbraw/zinc/12/92/05/169129205.db2.gz FBBKFQQRDQALLM-UHFFFAOYSA-N -1 0 121.099 0.054 50 30 ACEARM N#Cc1cnc2c(C(=O)[O-])cnn2c1 91691371 169129400 /nfs/dbraw/zinc/12/94/00/169129400.db2.gz MOKPOWWDCQRHBW-UHFFFAOYSA-N -1 0 188.146 0.299 50 30 in-vitro ACEARM N#Cc1cnc(C(=O)[O-])cn1 82408714 169129503 /nfs/dbraw/zinc/12/95/03/169129503.db2.gz NYZNLFBHQJKDGO-UHFFFAOYSA-N -1 0 149.109 0.046 50 30 in-vitro ACEARM N#Cc1c[n-]c(=O)c([N+](=O)[O-])c1 38537254 169129520 /nfs/dbraw/zinc/12/95/20/169129520.db2.gz SSYCVCKERZMXLP-UHFFFAOYSA-N -1 0 165.108 0.567 50 30 in-vitro ACEARM N#Cc1coc(C(=O)[O-])c1 95930086 169129799 /nfs/dbraw/zinc/12/97/99/169129799.db2.gz YRLAJNQYJPKTAK-UHFFFAOYSA-N -1 0 137.094 0.849 50 30 in-vitro ACEARM N#Cc1c[n-]n2c(=O)cc(O)nc12 71475489 169130812 /nfs/dbraw/zinc/13/08/12/169130812.db2.gz IPVQNDKDCFOITG-UHFFFAOYSA-N -1 0 176.135 0.012 50 30 ACEARM N#Cc1cnccc1C(=O)[O-] 82408812 169130858 /nfs/dbraw/zinc/13/08/58/169130858.db2.gz QFWSFAGTEUOLMZ-UHFFFAOYSA-N -1 0 148.121 0.651 50 30 in-vitro ACEARM N#Cc1nc(F)c[n-]c1=O 59192323 169130952 /nfs/dbraw/zinc/13/09/52/169130952.db2.gz LJZHACRGZWYTAX-UHFFFAOYSA-N -1 0 139.089 0.193 50 30 ACEARM N#Cc1nc(F)ccc1[O-] 39050008 169130987 /nfs/dbraw/zinc/13/09/87/169130987.db2.gz NUGSGNAJEWFMMU-UHFFFAOYSA-N -1 0 138.101 0.798 50 30 in-vitro ACEARM N#Cc1ncc[n-]c1=O 39339601 169131653 /nfs/dbraw/zinc/13/16/53/169131653.db2.gz RDCUCJMNMLUNLB-UHFFFAOYSA-N -1 0 121.099 0.054 50 30 in-vitro ACEARM N/C(CC(F)(F)F)=N\O 19264300 169132232 /nfs/dbraw/zinc/13/22/32/169132232.db2.gz GLGKGSOVWORLIG-UHFFFAOYSA-N -1 0 142.080 0.685 50 30 ACEARM N/C(COc1ccccc1F)=N\O 19481382 169132263 /nfs/dbraw/zinc/13/22/63/169132263.db2.gz DOYALWXCOXXOGP-UHFFFAOYSA-N -1 0 184.170 0.951 50 30 in-vitro ACEARM N/C(=N\O)[C@H]1COc2ccccc2O1 4697064 169132332 /nfs/dbraw/zinc/13/23/32/169132332.db2.gz AINNARSDQRBELY-MRVPVSSYSA-N -1 0 194.190 0.573 50 30 in-vitro ACEARM N/C(=N\[O-])C(F)(F)F 5409984 169132798 /nfs/dbraw/zinc/13/27/98/169132798.db2.gz VGZWTKRISQVBRG-UHFFFAOYSA-N -1 0 128.053 0.295 50 30 in-vitro ACEARM N/C(=N\O)c1cccc(C(=O)[O-])c1 2580868 169132839 /nfs/dbraw/zinc/13/28/39/169132839.db2.gz LJCLPFBIVUPTAR-UHFFFAOYSA-N -1 0 180.163 0.479 50 30 in-vitro ACEARM N/C(=N\O)[C@@H]1COc2ccccc2O1 13466360 169132888 /nfs/dbraw/zinc/13/28/88/169132888.db2.gz AINNARSDQRBELY-QMMMGPOBSA-N -1 0 194.190 0.573 50 30 in-vitro ACEARM N/C(Cn1cc(Cl)cn1)=N/O 12397086 169132914 /nfs/dbraw/zinc/13/29/14/169132914.db2.gz AEYSUGAEDFDVPT-UHFFFAOYSA-N -1 0 174.591 0.283 50 30 ACEARM N/C(=N\O)c1nccnc1Cl 16123480 169132941 /nfs/dbraw/zinc/13/29/41/169132941.db2.gz IRYAXNYRTXTVBK-UHFFFAOYSA-N -1 0 172.575 0.225 50 30 ACEARM NC(=S)N=NCc1ccccn1 12360590 169132946 /nfs/dbraw/zinc/13/29/46/169132946.db2.gz GXBCCUBTQFNGFA-YHYXMXQVSA-N -1 0 180.236 0.660 50 30 ACEARM N/C(COc1cccc(F)c1)=N\O 19476328 169133153 /nfs/dbraw/zinc/13/31/53/169133153.db2.gz NZJDZIWQBQVBEZ-UHFFFAOYSA-N -1 0 184.170 0.951 50 30 in-vitro ACEARM N/C(=N\O)c1ccc([N+](=O)[O-])cc1 4300058 169133180 /nfs/dbraw/zinc/13/31/80/169133180.db2.gz SRNSBDNIAKCXGI-UHFFFAOYSA-N -1 0 181.151 0.689 50 30 in-vitro ACEARM N/C(COc1ccc(F)cc1)=N\O 14808095 169133273 /nfs/dbraw/zinc/13/32/73/169133273.db2.gz IJOASYDRQSEFBF-UHFFFAOYSA-N -1 0 184.170 0.951 50 30 ACEARM N/C(=N\O)c1ccccc1O 100003157 169133294 /nfs/dbraw/zinc/13/32/94/169133294.db2.gz DVAPQSJNIZTABV-UHFFFAOYSA-N -1 0 152.153 0.487 50 30 ACEARM N/C(=N\O)c1cccc(/C=N/O)c1 72284207 169133514 /nfs/dbraw/zinc/13/35/14/169133514.db2.gz WFCYLXPFAAMTTH-BJMVGYQFSA-N -1 0 179.179 0.589 50 30 ACEARM N/C(=N\O)c1ccc(/C=N/O)cc1 72284216 169133688 /nfs/dbraw/zinc/13/36/88/169133688.db2.gz VSSRMISGFCHEFY-BJMVGYQFSA-N -1 0 179.179 0.589 50 30 ACEARM NN=CNc1ccc(C(=O)[O-])cc1 95932631 169134587 /nfs/dbraw/zinc/13/45/87/169134587.db2.gz NFZKAAWOLQALCJ-UHFFFAOYSA-N -1 0 179.179 0.699 50 30 ACEARM NC(=O)/C(=N\[O-])c1ccccc1 13119644 169145977 /nfs/dbraw/zinc/14/59/77/169145977.db2.gz FCVQWDOQFWTHET-YFHOEESVSA-N -1 0 164.164 0.350 50 30 ACEARM Nc1nonc1/C(Cl)=N/[O-] 13844192 169311519 /nfs/dbraw/zinc/31/15/19/169311519.db2.gz LVNWHKAEEDWAGF-KXFIGUGUSA-N -1 0 162.536 0.026 50 30 ACEARM Nc1nonc1/C(Cl)=N\[O-] 100706366 169311984 /nfs/dbraw/zinc/31/19/84/169311984.db2.gz LVNWHKAEEDWAGF-QHHAFSJGSA-N -1 0 162.536 0.026 50 30 ACEARM [O-]/N=C/c1cccc(O)c1O 17176146 169313822 /nfs/dbraw/zinc/31/38/22/169313822.db2.gz UAICVXLIXRIZBA-XBXARRHUSA-N -1 0 153.137 0.906 50 30 ACEARM [O-]/N=C/c1nccs1 141747526 169314037 /nfs/dbraw/zinc/31/40/37/169314037.db2.gz ZOGBUYDVIGIHTP-ZZXKWVIFSA-N -1 0 128.156 0.951 50 30 ACEARM [O-]/N=C1C(=N/O)\CCc2nonc2\1 97442185 169314161 /nfs/dbraw/zinc/31/41/61/169314161.db2.gz PRTJFTGODFUJKR-KJQZNICHSA-N -1 0 182.139 0.024 50 30 ACEARM [O-]/N=C1/CCCc2nonc21 4692604 169314371 /nfs/dbraw/zinc/31/43/71/169314371.db2.gz MPQCYPOGJHSLHA-DAXSKMNVSA-N -1 0 153.141 0.584 50 30 ACEARM [O-]/N=C/c1csnn1 4265462 169314412 /nfs/dbraw/zinc/31/44/12/169314412.db2.gz CYZQLYOMDSQPDQ-DAFODLJHSA-N -1 0 129.144 0.346 50 30 in-vitro ACEARM [O-]/N=C/c1ccc(/C=N/O)o1 492793 169314523 /nfs/dbraw/zinc/31/45/23/169314523.db2.gz AAAGIOMGFBVBMR-FCXRPNKRSA-N -1 0 154.125 0.896 50 30 ACEARM [O-]/N=C/c1ccc(O)c(O)c1O 8376903 169314632 /nfs/dbraw/zinc/31/46/32/169314632.db2.gz BIKJYLCODCGCEF-FPYGCLRLSA-N -1 0 169.136 0.612 50 30 ACEARM [O-]/N=C1\CCCc2nonc21 100016348 169314861 /nfs/dbraw/zinc/31/48/61/169314861.db2.gz MPQCYPOGJHSLHA-QPJJXVBHSA-N -1 0 153.141 0.584 50 30 ACEARM O=C([N-]CCS)C(F)(F)F 34426450 169329476 /nfs/dbraw/zinc/32/94/76/169329476.db2.gz RITJDHZIMGTYQQ-UHFFFAOYSA-N -1 0 173.159 0.595 50 30 ACEARM O=C(NO)c1cc([N+](=O)[O-])ccc1[O-] 5332523 169331196 /nfs/dbraw/zinc/33/11/96/169331196.db2.gz FYKZWVSSOQBABP-UHFFFAOYSA-N -1 0 198.134 0.419 50 30 ACEARM O=C([O-])/C(=N/O)C1CC1 100467609 169333671 /nfs/dbraw/zinc/33/36/71/169333671.db2.gz NHMGZOVZUSJJTF-GQCTYLIASA-N -1 0 129.115 0.311 50 30 ACEARM O=C([O-])C=NNc1ccc(=S)[nH]n1 2259119 169335049 /nfs/dbraw/zinc/33/50/49/169335049.db2.gz WSUYLVCIWRDYGX-XVNBXDOJSA-N -1 0 198.207 0.621 50 30 ACEARM O=C([O-])CCCS 5112980 169337289 /nfs/dbraw/zinc/33/72/89/169337289.db2.gz DTRIDVOOPAQEEL-UHFFFAOYSA-N -1 0 120.173 0.781 50 30 in-vitro ACEARM O=C([O-])CCO/N=C/c1ccncc1 71774133 169338006 /nfs/dbraw/zinc/33/80/06/169338006.db2.gz UEFSSTKXAXUAGA-YRNVUSSQSA-N -1 0 194.190 0.907 50 30 ACEARM O=C([O-])CCOCCOCCS 96503503 169338066 /nfs/dbraw/zinc/33/80/66/169338066.db2.gz LVZZPXCJOJFHTI-UHFFFAOYSA-N -1 0 194.252 0.424 50 30 in-vitro ACEARM O=C([O-])CCS 3860582 169338347 /nfs/dbraw/zinc/33/83/47/169338347.db2.gz DKIDEFUBRARXTE-UHFFFAOYSA-N -1 0 106.146 0.391 50 30 endogenous,in-man ACEARM O=C([O-])CS 4658574 169341722 /nfs/dbraw/zinc/34/17/22/169341722.db2.gz CWERGRDVMFNCDR-UHFFFAOYSA-N -1 0 92.119 0.001 50 30 in-vitro ACEARM O=C([O-])COc1ccc(/C=N/O)cc1 2747289 169341743 /nfs/dbraw/zinc/34/17/43/169341743.db2.gz MGXCJULNFVTIHE-BJMVGYQFSA-N -1 0 195.174 0.958 50 30 ACEARM O=C([O-])COc1ccccc1/C=N/O 2572304 169342365 /nfs/dbraw/zinc/34/23/65/169342365.db2.gz KDKVFENTGYJSML-BJMVGYQFSA-N -1 0 195.174 0.958 50 30 ACEARM O=C([O-])c1ccc(/C=N/O)nc1 6889213 169357591 /nfs/dbraw/zinc/35/75/91/169357591.db2.gz QUNZFENYFPTWOD-RUDMXATFSA-N -1 0 166.136 0.588 50 30 ACEARM O=C([O-])c1ccc(/C=N\O)o1 80301001 169357838 /nfs/dbraw/zinc/35/78/38/169357838.db2.gz LWSSJUVLXRPTBZ-CLTKARDFSA-N -1 0 155.109 0.786 50 30 ACEARM O=C([O-])c1ccc(C#CCO)cc1 2525641 169357919 /nfs/dbraw/zinc/35/79/19/169357919.db2.gz LEPOYFHYEJNVIJ-UHFFFAOYSA-N -1 0 176.171 0.729 50 30 ACEARM O=C([O-])c1cnc(/C=N/[O-])s1 238852893 169359660 /nfs/dbraw/zinc/35/96/60/169359660.db2.gz HSFADGKEDQBIDN-UHFFFAOYSA-N -1 0 172.165 0.649 50 30 ACEARM O=C1C=C2OCOC2=C/C1=N\[O-] 4783931 169366927 /nfs/dbraw/zinc/36/69/27/169366927.db2.gz RSWMHHSLQHDXFU-XBXARRHUSA-N -1 0 167.120 0.171 50 30 ACEARM O=C1Cc2ccccc2C(=O)N1[O-] 3626195 169383952 /nfs/dbraw/zinc/38/39/52/169383952.db2.gz ZXAICCBFIBBVAR-UHFFFAOYSA-N -1 0 177.159 0.601 50 30 in-vivo ACEARM O=c1[nH][n-]c(C(F)(F)F)c1C=NO 100892150 169388354 /nfs/dbraw/zinc/38/83/54/169388354.db2.gz AAWKFJDZRPACHR-WALQMAIKSA-N -1 0 195.100 0.111 50 30 ACEARM O=c1[nH][n-]c(C(F)(F)F)c1C=NO 100892152 169388546 /nfs/dbraw/zinc/38/85/46/169388546.db2.gz AAWKFJDZRPACHR-GEHDWBQASA-N -1 0 195.100 0.111 50 30 ACEARM O=C1Nc2c(F)cccc2/C1=N\[O-] 18084642 169389096 /nfs/dbraw/zinc/38/90/96/169389096.db2.gz NTVMSTRPGVBVRX-UHFFFAOYSA-N -1 0 180.138 0.956 50 30 ACEARM O=C1Nc2ccccc2/C1=N/[O-] 18149198 169390198 /nfs/dbraw/zinc/39/01/98/169390198.db2.gz LNMAXZZQNSPQSR-UHFFFAOYSA-N -1 0 162.148 0.817 50 30 ACEARM O=C1Nc2ccc(F)cc2/C1=N/[O-] 13132524 169390806 /nfs/dbraw/zinc/39/08/06/169390806.db2.gz DRRKUIPKJWGACE-UHFFFAOYSA-N -1 0 180.138 0.956 50 30 ACEARM O=C1ON=C(c2ccccc2)/C1=N/[O-] 95629529 169392242 /nfs/dbraw/zinc/39/22/42/169392242.db2.gz WIHOWDUPQDKFQB-NTMALXAHSA-N -1 0 190.158 0.778 50 30 ACEARM O=C1[C@@H]2[C@@H]3C=C[C@@H](C3)[C@H]2C(=O)N1[O-] 12362936 169392746 /nfs/dbraw/zinc/39/27/46/169392746.db2.gz ZUSSTQCWRDLYJA-XZBKPIIZSA-N -1 0 179.175 0.183 50 30 ACEARM O=C1[C@@H]2CCCC[C@H]2C(=O)N1[O-] 17988996 169392987 /nfs/dbraw/zinc/39/29/87/169392987.db2.gz DBWVTDFTWIVIQA-PHDIDXHHSA-N -1 0 169.180 0.551 50 30 in-vitro ACEARM O=C1[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C(=O)N1[O-] 18323256 169393292 /nfs/dbraw/zinc/39/32/92/169393292.db2.gz ZUSSTQCWRDLYJA-VZFHVOOUSA-N -1 0 179.175 0.183 50 30 ACEARM O=C1[C@H]2CCCC[C@H]2C(=O)N1[O-] 18156138 169393317 /nfs/dbraw/zinc/39/33/17/169393317.db2.gz DBWVTDFTWIVIQA-OLQVQODUSA-N -1 0 169.180 0.551 50 30 in-vitro ACEARM O=C1[C@H]2CCCC[C@@H]2C(=O)N1[O-] 100152207 169393553 /nfs/dbraw/zinc/39/35/53/169393553.db2.gz DBWVTDFTWIVIQA-WDSKDSINSA-N -1 0 169.180 0.551 50 30 in-vitro ACEARM O=C1[C@H]2[C@@H]3C=C[C@@H](C3)[C@H]2C(=O)N1[O-] 16037067 169393621 /nfs/dbraw/zinc/39/36/21/169393621.db2.gz ZUSSTQCWRDLYJA-RNGGSSJXSA-N -1 0 179.175 0.183 50 30 ACEARM O=C1[C@H]2[C@@H]3CC[C@@H](C3)[C@H]2C(=O)N1[O-] 13687770 169393824 /nfs/dbraw/zinc/39/38/24/169393824.db2.gz NQCGHVBLTCGHIY-RNGGSSJXSA-N -1 0 181.191 0.407 50 30 ACEARM O=C1[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C(=O)N1[O-] 18178686 169393922 /nfs/dbraw/zinc/39/39/22/169393922.db2.gz ZUSSTQCWRDLYJA-UMRXKNAASA-N -1 0 179.175 0.183 50 30 ACEARM O=C1c2cccnc2C(=O)N1[O-] 34127761 169394055 /nfs/dbraw/zinc/39/40/55/169394055.db2.gz XCLIICWPGQIRDA-UHFFFAOYSA-N -1 0 164.120 0.067 50 30 ACEARM O=CC(=CO)c1cccc(C(=O)[O-])n1 100000523 169395773 /nfs/dbraw/zinc/39/57/73/169395773.db2.gz WVLIQUPRRVSTGK-UHFFFAOYSA-N -1 0 193.158 0.261 50 30 in-vitro ACEARM O=CC(=CO)c1ccc(C(=O)[O-])cn1 100000524 169396111 /nfs/dbraw/zinc/39/61/11/169396111.db2.gz ASEYNVDFAPPYDR-UHFFFAOYSA-N -1 0 193.158 0.261 50 30 in-vitro ACEARM O=CCCCC(=O)[O-] 1529617 169396659 /nfs/dbraw/zinc/39/66/59/169396659.db2.gz VBKPPDYGFUZOAJ-UHFFFAOYSA-N -1 0 116.116 0.440 50 30 endogenous,in-man ACEARM O=CCCC(=O)[O-] 1532577 169396920 /nfs/dbraw/zinc/39/69/20/169396920.db2.gz UIUJIQZEACWQSV-UHFFFAOYSA-N -1 0 102.089 0.050 50 30 endogenous,in-man ACEARM O=S(=O)([O-])CCCS 4244651 169410059 /nfs/dbraw/zinc/41/00/59/169410059.db2.gz OBDVFOBWBHMJDG-UHFFFAOYSA-N -1 0 156.228 0.194 50 30 in-vitro ACEARM [O-]N=C1CCCc2nonc21 242554625 169441934 /nfs/dbraw/zinc/44/19/34/169441934.db2.gz MPQCYPOGJHSLHA-UHFFFAOYSA-N -1 0 153.141 0.584 50 30 ACEARM N#Cc1ccccc1CS(=O)(=O)[O-] 2165041 171004954 /nfs/dbraw/zinc/00/49/54/171004954.db2.gz OYMQCBRJXXPHNZ-UHFFFAOYSA-N -1 0 197.215 0.946 50 30 ACEARM O=C([O-])CO/N=C/c1ccco1 2450655 171005293 /nfs/dbraw/zinc/00/52/93/171005293.db2.gz ZZSFTUGAAUCSKJ-XBXARRHUSA-N -1 0 169.136 0.715 50 30 ACEARM C=CCOC(=O)CCC(=O)[O-] 2847291 171008624 /nfs/dbraw/zinc/00/86/24/171008624.db2.gz MBYVZGBOJWAZJZ-UHFFFAOYSA-N -1 0 158.153 0.580 50 30 ACEARM N#CCCCS(=O)(=O)[O-] 3199929 171009329 /nfs/dbraw/zinc/00/93/29/171009329.db2.gz OFWXITZZPOYIJJ-UHFFFAOYSA-N -1 0 149.171 0.178 50 30 ACEARM N#CCC[N-]C(=O)C(F)(F)F 3204449 171009491 /nfs/dbraw/zinc/00/94/91/171009491.db2.gz DJLOSWUHFTVNQZ-UHFFFAOYSA-N -1 0 166.102 0.579 50 30 ACEARM N#C/C(=N\[O-])C(=O)Nc1ccccc1 4770259 171013625 /nfs/dbraw/zinc/01/36/25/171013625.db2.gz RJPBBEBIQTVMJR-XYOKQWHBSA-N -1 0 189.174 0.979 50 30 ACEARM [O-][N+]([O-])=C1CCCc2nonc21 4753709 171013860 /nfs/dbraw/zinc/01/38/60/171013860.db2.gz ZXWSORLUVTXFTQ-UHFFFAOYSA-N -1 0 169.140 0.095 50 30 ACEARM O=C([O-])/C(Cc1ccco1)=N\O 4802682 171013901 /nfs/dbraw/zinc/01/39/01/171013901.db2.gz QJMVEKSNYKBZOC-VURMDHGXSA-N -1 0 169.136 0.737 50 30 ACEARM [O-]/N=C(\c1ncon1)N1CCCCC1 5198829 171016020 /nfs/dbraw/zinc/01/60/20/171016020.db2.gz CEDPIUNDCZDINF-CSKARUKUSA-N -1 0 196.210 0.691 50 30 ACEARM CC1(C)[C@H](C=O)[C@H]1C(=O)[O-] 5765328 171018080 /nfs/dbraw/zinc/01/80/80/171018080.db2.gz PTQGFDXPHNRDCV-UHNVWZDZSA-N -1 0 142.154 0.542 50 30 ACEARM C=C[C@@](C)(O)C(=O)[O-] 6031951 171019134 /nfs/dbraw/zinc/01/91/34/171019134.db2.gz SXQCPXKZTFJHQI-RXMQYKEDSA-N -1 0 116.116 0.008 50 30 in-vitro ACEARM CN1C(=O)/C(=N/[O-])c2ccccc21 12368318 171025434 /nfs/dbraw/zinc/02/54/34/171025434.db2.gz XVDVCPOWCPQHNC-CSKARUKUSA-N -1 0 176.175 0.841 50 30 ACEARM N#Cc1ncccc1O 13282563 171026366 /nfs/dbraw/zinc/02/63/66/171026366.db2.gz XTVFTOVNAKNVQK-UHFFFAOYSA-N -1 0 120.111 0.659 50 30 in-vitro ACEARM O=C1C=C(C(=O)[O-])CC1 13518017 171027336 /nfs/dbraw/zinc/02/73/36/171027336.db2.gz OVRALHWIAFCVSV-UHFFFAOYSA-N -1 0 126.111 0.360 50 30 in-vitro ACEARM N#CC1(C(=O)[O-])CCC1 16698740 171030241 /nfs/dbraw/zinc/03/02/41/171030241.db2.gz UMPNPEAXNWBDME-UHFFFAOYSA-N -1 0 125.127 0.765 50 30 in-vitro ACEARM N#Cc1c([O-])csc1N 16136141 171030443 /nfs/dbraw/zinc/03/04/43/171030443.db2.gz BBSSHLOVHLENAE-UHFFFAOYSA-N -1 0 140.167 0.908 50 30 in-vitro ACEARM N#CC1(C(=O)[O-])CCOCC1 16697628 171030636 /nfs/dbraw/zinc/03/06/36/171030636.db2.gz RCLMLYLFDJEUJY-UHFFFAOYSA-N -1 0 155.153 0.391 50 30 in-vitro ACEARM CN1C(=O)/C(=N\[O-])c2ccccc21 19912003 171036731 /nfs/dbraw/zinc/03/67/31/171036731.db2.gz XVDVCPOWCPQHNC-NTMALXAHSA-N -1 0 176.175 0.841 50 30 ACEARM N#Cc1ccc2nc(C(=O)[O-])cn2c1 20357952 171038617 /nfs/dbraw/zinc/03/86/17/171038617.db2.gz CVFNVXPJVITGNO-UHFFFAOYSA-N -1 0 187.158 0.904 50 30 ACEARM C#CCO[C@H](C(=O)[O-])C(C)C 26515498 171044969 /nfs/dbraw/zinc/04/49/69/171044969.db2.gz XDGNGSQDMFJORQ-ZETCQYMHSA-N -1 0 156.181 0.745 50 30 ACEARM N#CCCN1CCC(C(=O)[O-])CC1 31945987 171049669 /nfs/dbraw/zinc/04/96/69/171049669.db2.gz AGQGETBDMBPZLH-UHFFFAOYSA-N -1 0 182.223 0.697 50 30 ACEARM CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-] 34294797 171055168 /nfs/dbraw/zinc/05/51/68/171055168.db2.gz KBOJOGQFRVVWBH-ZETCQYMHSA-N -1 0 197.194 0.382 50 30 endogenous,in-man ACEARM CC1(C)OC(C(=O)[O-])=CC1=O 39310682 171078041 /nfs/dbraw/zinc/07/80/41/171078041.db2.gz REFCSLFSFZSHSF-UHFFFAOYSA-N -1 0 156.137 0.333 50 30 ACEARM N#Cc1ccc([N+](=O)[O-])[nH]1 44136698 171088807 /nfs/dbraw/zinc/08/88/07/171088807.db2.gz ZVVCRSWBCOBPKF-UHFFFAOYSA-N -1 0 137.098 0.795 50 30 in-vitro ACEARM COc1[n-]c(=O)ccc1C#N 45787000 171093348 /nfs/dbraw/zinc/09/33/48/171093348.db2.gz FBTBUFBHIVYSKS-UHFFFAOYSA-N -1 0 150.137 0.255 50 30 in-vitro ACEARM N#CCCSCC(=O)[O-] 58256502 171100822 /nfs/dbraw/zinc/10/08/22/171100822.db2.gz OPTLXQWGBSLYBX-UHFFFAOYSA-N -1 0 145.183 0.718 50 30 ACEARM CC#CCCC(=O)[O-] 3132661 171101567 /nfs/dbraw/zinc/10/15/67/171101567.db2.gz VTZDPQGGOUEESD-UHFFFAOYSA-N -1 0 112.128 0.875 50 30 ACEARM O=S1(=O)C/C(=N\[O-])c2ccccc21 71772995 171108771 /nfs/dbraw/zinc/10/87/71/171108771.db2.gz LQDBNOWDSYAYLE-VQHVLOKHSA-N -1 0 197.215 0.652 50 30 ACEARM N#C/C(=N/[O-])C(=O)Nc1ccccc1 15022817 171111862 /nfs/dbraw/zinc/11/18/62/171111862.db2.gz RJPBBEBIQTVMJR-WQLSENKSSA-N -1 0 189.174 0.979 50 30 ACEARM O=[N+]([O-])c1cc(/C=N/O)cc(O)c1[O-] 78496489 171120584 /nfs/dbraw/zinc/12/05/84/171120584.db2.gz HJFJEIWJTUESEW-FPYGCLRLSA-N -1 0 198.134 0.814 50 30 ACEARM N#CCCCn1cc(C(=O)[O-])nn1 82018305 171121151 /nfs/dbraw/zinc/12/11/51/171121151.db2.gz ZLPOSUFVPIZAPV-UHFFFAOYSA-N -1 0 180.167 0.280 50 30 ACEARM COC1=CC(=O)C[C@H](C(=O)[O-])C1 82200507 171121923 /nfs/dbraw/zinc/12/19/23/171121923.db2.gz BKHQMEKQAGIFLU-YFKPBYRVSA-N -1 0 170.164 0.580 50 30 ACEARM COC1=CC(=O)C[C@@H](C(=O)[O-])C1 82200509 171122076 /nfs/dbraw/zinc/12/20/76/171122076.db2.gz BKHQMEKQAGIFLU-RXMQYKEDSA-N -1 0 170.164 0.580 50 30 ACEARM N#Cc1ncc(C(=O)[O-])cn1 95644243 171136835 /nfs/dbraw/zinc/13/68/35/171136835.db2.gz GZCITSSHGGYVFC-UHFFFAOYSA-N -1 0 149.109 0.046 50 30 ACEARM N#Cc1nccc(=O)[n-]1 95884090 171139811 /nfs/dbraw/zinc/13/98/11/171139811.db2.gz RWGWLOXHZIWXRE-UHFFFAOYSA-N -1 0 121.099 0.054 50 30 in-vitro ACEARM N#CC1(CC(=O)[O-])CC1 96301136 171140952 /nfs/dbraw/zinc/14/09/52/171140952.db2.gz NOZDYYIGNWYVNI-UHFFFAOYSA-N -1 0 125.127 0.765 50 30 ACEARM CC([O-])=C1C(=O)NC(=O)SC1=O 100021605 171143439 /nfs/dbraw/zinc/14/34/39/171143439.db2.gz LCWRKJHQBCUKMY-NSCUHMNNSA-N -1 0 187.176 0.328 50 30 ACEARM N#CC(=N\[O-])/C(Cl)=N\O 100097739 171143647 /nfs/dbraw/zinc/14/36/47/171143647.db2.gz RMTJZMJMKUOQFO-YPCIICBESA-N -1 0 147.521 0.367 50 30 ACEARM CC(=O)C(C(C)=O)=C(C)[O-] 100228794 171144428 /nfs/dbraw/zinc/14/44/28/171144428.db2.gz IZKUHUPRYVVSHM-UHFFFAOYSA-N -1 0 142.154 0.996 50 30 ACEARM CCOC(=O)Cc1c(C)noc1[O-] 103139227 171146855 /nfs/dbraw/zinc/14/68/55/171146855.db2.gz QUGROQNFADGKRG-LURJTMIESA-N -1 0 185.179 0.489 50 30 ACEARM O=C1C=C([O-])COC1 114408231 171154321 /nfs/dbraw/zinc/15/43/21/171154321.db2.gz DYDWBUVQPRZGOE-UHFFFAOYSA-N -1 0 114.100 0.028 50 30 ACEARM C=C[C@@H](C)C(=O)[O-] 2584373 171154502 /nfs/dbraw/zinc/15/45/02/171154502.db2.gz GQWNPIKWYPQUPI-SCSAIBSYSA-N -1 0 100.117 0.893 50 30 ACEARM O=C([O-])c1cccc(C#CCO)c1 2525640 171160054 /nfs/dbraw/zinc/16/00/54/171160054.db2.gz YNURZLOEFNTCMJ-UHFFFAOYSA-N -1 0 176.171 0.729 50 30 in-vitro ACEARM C#CCOC(=O)CCC(=O)[O-] 3092580 171163605 /nfs/dbraw/zinc/16/36/05/171163605.db2.gz UUQVIQXTETXLJR-UHFFFAOYSA-N -1 0 156.137 0.028 50 30 ACEARM O=C([O-])CO/N=C/c1ccccc1O 3167342 171163891 /nfs/dbraw/zinc/16/38/91/171163891.db2.gz BFOXFTVQNCHKJJ-BJMVGYQFSA-N -1 0 195.174 0.827 50 30 ACEARM C#CCO[C@H](CC)C(=O)[O-] 37912056 171173796 /nfs/dbraw/zinc/17/37/96/171173796.db2.gz UWZYKPLTGOTDAF-ZCFIWIBFSA-N -1 0 142.154 0.499 50 30 ACEARM C#CCO[C@@H](CC)C(=O)[O-] 37912054 171173921 /nfs/dbraw/zinc/17/39/21/171173921.db2.gz UWZYKPLTGOTDAF-LURJTMIESA-N -1 0 142.154 0.499 50 30 ACEARM O=C([O-])C#Cc1ccncc1 39049723 171175820 /nfs/dbraw/zinc/17/58/20/171175820.db2.gz XXZFDZHMDVKNLX-UHFFFAOYSA-N -1 0 147.133 0.518 50 30 ACEARM C#CCOC(=O)CCCC(=O)[O-] 2480843 171187409 /nfs/dbraw/zinc/18/74/09/171187409.db2.gz NSOMEWNTKMQRTL-UHFFFAOYSA-N -1 0 170.164 0.418 50 30 ACEARM O=C([O-])C#Cc1ccco1 39209878 171189117 /nfs/dbraw/zinc/18/91/17/171189117.db2.gz UAPVMSZRBHNIAU-UHFFFAOYSA-N -1 0 136.106 0.716 50 30 ACEARM CC(C)C#CC(=O)[O-] 44559955 171190415 /nfs/dbraw/zinc/19/04/15/171190415.db2.gz RQIRASYNLSFTIG-UHFFFAOYSA-N -1 0 112.128 0.730 50 30 ACEARM O=C([O-])C#Cc1ccccn1 49587164 171192311 /nfs/dbraw/zinc/19/23/11/171192311.db2.gz PALVOZXUYYJTDL-UHFFFAOYSA-N -1 0 147.133 0.518 50 30 in-vitro ACEARM O=C([O-])C#C[C@H]1CCOC1 70835793 171194854 /nfs/dbraw/zinc/19/48/54/171194854.db2.gz UGQFNGGKPGZPBZ-LURJTMIESA-N -1 0 140.138 0.111 50 30 in-vitro ACEARM O=C([O-])C#CC1CCOCC1 70835718 171195046 /nfs/dbraw/zinc/19/50/46/171195046.db2.gz JIYZTYVNTDNDHG-UHFFFAOYSA-N -1 0 154.165 0.501 50 30 in-vitro ACEARM C#Cc1cn(C)nc1C(=O)[O-] 72336351 171195106 /nfs/dbraw/zinc/19/51/06/171195106.db2.gz PGGPTANNQMAHLS-UHFFFAOYSA-N -1 0 150.137 0.100 50 30 ACEARM O=C([O-])C#C[C@@H]1CCOC1 70835790 171195269 /nfs/dbraw/zinc/19/52/69/171195269.db2.gz UGQFNGGKPGZPBZ-ZCFIWIBFSA-N -1 0 140.138 0.111 50 30 in-vitro ACEARM O=C([O-])C#CC1CCC1 70835650 171195354 /nfs/dbraw/zinc/19/53/54/171195354.db2.gz RFXMDDWVFDYRIS-UHFFFAOYSA-N -1 0 124.139 0.875 50 30 in-vitro ACEARM C=C[C@@](C)(O)CC(=O)[O-] 75523601 171195390 /nfs/dbraw/zinc/19/53/90/171195390.db2.gz JZWQNRBDWROLMD-ZCFIWIBFSA-N -1 0 130.143 0.398 50 30 in-vitro ACEARM C=C(C)[C@@H](O)CC(=O)[O-] 75523610 171195579 /nfs/dbraw/zinc/19/55/79/171195579.db2.gz FVSIFLIGNROQDR-YFKPBYRVSA-N -1 0 130.143 0.398 50 30 in-vitro ACEARM O=C([O-])C#Cc1cccc(O)c1 96517697 171199394 /nfs/dbraw/zinc/19/93/94/171199394.db2.gz FQYMOUWEHRAVLI-UHFFFAOYSA-N -1 0 162.144 0.828 50 30 ACEARM O=C([O-])C#CBr 5282283 171204563 /nfs/dbraw/zinc/20/45/63/171204563.db2.gz ZSHNFLCNZCPFAB-UHFFFAOYSA-N -1 0 148.943 0.427 50 30 in-vitro ACEARM O=C([O-])C#Cc1ccc2c(c1)OCO2 4532646 171204800 /nfs/dbraw/zinc/20/48/00/171204800.db2.gz ONUOFUQDMINWGK-UHFFFAOYSA-N -1 0 190.154 0.851 50 30 in-vitro ACEARM C=CCOC(=O)C(C(C)=O)=C(C)[O-] 100992285 171204956 /nfs/dbraw/zinc/20/49/56/171204956.db2.gz VYYXNEFTRUNFCV-UHFFFAOYSA-N -1 0 184.191 0.510 50 30 ACEARM O=C([O-])C#CC1CC1 82374 171206587 /nfs/dbraw/zinc/20/65/87/171206587.db2.gz IJODLTUIUAZITN-UHFFFAOYSA-N -1 0 110.112 0.484 50 30 in-vitro ACEARM C=CCCC(=O)C(=O)[O-] 13525816 171206779 /nfs/dbraw/zinc/20/67/79/171206779.db2.gz SRSUTBIWADPHRS-UHFFFAOYSA-N -1 0 128.127 0.606 50 30 in-vitro ACEARM CCCC#CC(=O)[O-] 1565357 171206879 /nfs/dbraw/zinc/20/68/79/171206879.db2.gz AKYAUBWOTZJUBI-UHFFFAOYSA-N -1 0 112.128 0.875 50 30 in-vitro ACEARM CCC#CC(=O)[O-] 1565355 171207317 /nfs/dbraw/zinc/20/73/17/171207317.db2.gz MINRDQDGBLQBGD-UHFFFAOYSA-N -1 0 98.101 0.484 50 30 ACEARM C#CCOCCC(=O)[O-] 1639909 171207534 /nfs/dbraw/zinc/20/75/34/171207534.db2.gz GMFDYXLFHSFUHE-UHFFFAOYSA-N -1 0 128.127 0.111 50 30 in-vitro ACEARM O=C([O-])C#Cc1cccnc1 1585763 171207622 /nfs/dbraw/zinc/20/76/22/171207622.db2.gz WGCAHZOLQMSYJH-UHFFFAOYSA-N -1 0 147.133 0.518 50 30 in-vitro ACEARM C=CCOC(=O)N[C@@H](C)C(=O)[O-] 2389701 171207916 /nfs/dbraw/zinc/20/79/16/171207916.db2.gz YLYYGPXCIWHLPP-YFKPBYRVSA-N -1 0 173.168 0.372 50 30 ACEARM CC#CC(=O)[O-] 1702424 171208129 /nfs/dbraw/zinc/20/81/29/171208129.db2.gz LUEHNHVFDCZTGL-UHFFFAOYSA-N -1 0 84.074 0.094 50 30 in-vitro ACEARM C#CCO[C@@H](C(=O)[O-])C(C)C 26515496 171211980 /nfs/dbraw/zinc/21/19/80/171211980.db2.gz XDGNGSQDMFJORQ-SSDOTTSWSA-N -1 0 156.181 0.745 50 30 ACEARM O=C([O-])C#Cc1ccc(O)cc1 34413149 171212687 /nfs/dbraw/zinc/21/26/87/171212687.db2.gz MRULQDAIEXRSFI-UHFFFAOYSA-N -1 0 162.144 0.828 50 30 ACEARM C#CCO[C@H](C)C(=O)[O-] 34958357 171212722 /nfs/dbraw/zinc/21/27/22/171212722.db2.gz ASOPQMMSXAFJQU-RXMQYKEDSA-N -1 0 128.127 0.109 50 30 in-vitro ACEARM C#CCO[C@@H](C)C(=O)[O-] 34958356 171212902 /nfs/dbraw/zinc/21/29/02/171212902.db2.gz ASOPQMMSXAFJQU-YFKPBYRVSA-N -1 0 128.127 0.109 50 30 in-vitro ACEARM C=C(C)C(=O)/C(=C/C(=O)[O-])OC 1854717 171214837 /nfs/dbraw/zinc/21/48/37/171214837.db2.gz VOUGEZYPVGAPBB-XQRVVYSFSA-N -1 0 170.164 0.747 50 30 in-vitro ACEARM C=C(C)C(=O)/C(=C\C(=O)[O-])OC 5260871 171214868 /nfs/dbraw/zinc/21/48/68/171214868.db2.gz VOUGEZYPVGAPBB-GQCTYLIASA-N -1 0 170.164 0.747 50 30 in-vitro ACEARM N#CCCCC(=O)[O-] 2007528 171215098 /nfs/dbraw/zinc/21/50/98/171215098.db2.gz YXBVMSQDRLXPQV-UHFFFAOYSA-N -1 0 113.116 0.765 50 30 in-vitro ACEARM [O-]/C(=N\O)c1cccnc1 2558618 171215381 /nfs/dbraw/zinc/21/53/81/171215381.db2.gz IYCHDNQCHLMLJZ-UHFFFAOYSA-N -1 0 138.126 0.775 50 30 in-man ACEARM CC(=O)/C=C/C(=O)[O-] 12359924 171215636 /nfs/dbraw/zinc/21/56/36/171215636.db2.gz XGTKSWVCNVUVHG-NSCUHMNNSA-N -1 0 114.100 0.216 50 30 ACEARM Cc1nc(Cl)[n-]c(=O)c1[N+](=O)[O-] 206434507 344375694 /nfs/dbraw/zinc/37/56/94/344375694.db2.gz HHKQTNCVLSNZQJ-GSVOUGTGSA-N -1 0 189.558 0.228 50 30 ACEARM N#Cc1cc(Cl)[n-]c(=O)c1 215406118 344388736 /nfs/dbraw/zinc/38/87/36/344388736.db2.gz PZBFXMLZXFRMFH-UHFFFAOYSA-N -1 0 154.556 0.900 50 30 ACEARM COC1=CC(=O)C(OC)=C([O-])C1=O 100250232 190611542 /nfs/dbraw/zinc/61/15/42/190611542.db2.gz DMMLLDCSPYTCAG-UHFFFAOYSA-N -1 0 184.147 0.085 50 30 ACEARM N#Cc1ccc(S(=O)(=O)[O-])cc1 3122109 204019706 /nfs/dbraw/zinc/01/97/06/204019706.db2.gz SLBRSTXWIBNAOM-UHFFFAOYSA-N -1 0 183.188 0.805 50 30 ACEARM [O-]N=Cc1c(O)cc(O)cc1O 382586956 346535915 /nfs/dbraw/zinc/53/59/15/346535915.db2.gz CLAXAYPJZQMUHY-UHFFFAOYSA-N -1 0 169.136 0.612 50 30 ACEARM N/C(=N/O)c1ccc(C(=O)[O-])cc1 20096241 229143085 /nfs/dbraw/zinc/14/30/85/229143085.db2.gz VEEGPIDERPILTD-UHFFFAOYSA-N -1 0 180.163 0.479 50 30 ACEARM N#Cc1ccc(CC(=O)[O-])cn1 88189830 269961463 /nfs/dbraw/zinc/96/14/63/269961463.db2.gz DCIRALHNPJYYPS-UHFFFAOYSA-N -1 0 162.148 0.580 50 30 ACEARM C=C(Cn1ccnc1)C(=O)[O-] 69907282 325605418 /nfs/dbraw/zinc/60/54/18/325605418.db2.gz LVGCMSHXFMYULB-UHFFFAOYSA-N -1 0 152.153 0.524 50 30 ACEARM N#C[C@@H]1CC[C@H]1C(=O)[O-] 87924742 325611499 /nfs/dbraw/zinc/61/14/99/325611499.db2.gz IGBHPXFFSBIMKR-CRCLSJGQSA-N -1 0 125.127 0.621 50 30 in-vitro ACEARM N#C[C@@H]1CC[C@@H]1C(=O)[O-] 87924741 325611803 /nfs/dbraw/zinc/61/18/03/325611803.db2.gz IGBHPXFFSBIMKR-WHFBIAKZSA-N -1 0 125.127 0.621 50 30 in-vitro ACEARM O=C([O-])c1ccc(F)cc1C#CCO 536949707 325667363 /nfs/dbraw/zinc/66/73/63/325667363.db2.gz BUBCZQPLLDKBHK-UHFFFAOYSA-N -1 0 194.161 0.868 50 30 ACEARM O=C([O-])c1cccc(/C=N/O)c1O 246458 342932028 /nfs/dbraw/zinc/93/20/28/342932028.db2.gz ODJUAOYUYSAJAY-RUDMXATFSA-N -1 0 181.147 0.899 50 30 biogenic ACEARM N#CC1(C(=O)[O-])CC1 389631 342935942 /nfs/dbraw/zinc/93/59/42/342935942.db2.gz KSJJMSKNZVXAND-UHFFFAOYSA-N -1 0 111.100 0.375 50 30 in-vitro ACEARM Cc1cc(C#N)c(C#N)c(=O)[n-]1 547134 342940693 /nfs/dbraw/zinc/94/06/93/342940693.db2.gz KUVHAMHPPKQIJZ-UHFFFAOYSA-N -1 0 159.148 0.839 50 30 ACEARM O=C([O-])C(CS)CS 902039 342941909 /nfs/dbraw/zinc/94/19/09/342941909.db2.gz KRHAHEQEKNJCSD-UHFFFAOYSA-N -1 0 152.240 0.547 50 30 endogenous,in-man ACEARM Cc1csc(/C(=N/[O-])C(=O)[O-])n1 1462850 342945672 /nfs/dbraw/zinc/94/56/72/342945672.db2.gz YILPWUVCUSKSOW-YWEYNIOJSA-N -1 0 186.192 0.714 50 30 ACEARM N#CCCC(=O)[O-] 1632614 342953139 /nfs/dbraw/zinc/95/31/39/342953139.db2.gz BXYQHDXDCJQOFD-UHFFFAOYSA-N -1 0 99.089 0.375 50 30 ACEARM CCCCn1cc(C#N)c(=O)[n-]c1=O 1676608 342957209 /nfs/dbraw/zinc/95/72/09/342957209.db2.gz FSUGKOQODCRCLT-UHFFFAOYSA-N -1 0 193.206 0.208 50 30 ACEARM Cc1[n-]c(=O)c(C#N)cc1[N+](=O)[O-] 3094551 342980611 /nfs/dbraw/zinc/98/06/11/342980611.db2.gz DYMMDKCIGQIZIY-UHFFFAOYSA-N -1 0 179.135 0.463 50 30 ACEARM Cc1[n-]c(=O)cc(C#N)c1C#N 4003048 342986557 /nfs/dbraw/zinc/98/65/57/342986557.db2.gz SVNLNCFGFXMTNQ-UHFFFAOYSA-N -1 0 159.148 0.427 50 30 ACEARM CC1=C[C@H](C)[C@H]2C(=O)N([O-])C(=O)[C@H]2C1 4151741 342987866 /nfs/dbraw/zinc/98/78/66/342987866.db2.gz QQPOHGCVHYUWIL-BIIVOSGPSA-N -1 0 195.218 0.963 50 30 ACEARM O=C([O-])C#CC1(O)CCCCC1 4343264 342990993 /nfs/dbraw/zinc/99/09/93/342990993.db2.gz FKWVRMMNSOVDDM-UHFFFAOYSA-N -1 0 168.192 0.770 50 30 ACEARM CCC(C)=NNc1nnc(C)c(=O)[n-]1 4480010 342991762 /nfs/dbraw/zinc/99/17/62/342991762.db2.gz IVUPBCWIGTWXMF-YHYXMXQVSA-N -1 0 195.226 0.671 50 30 ACEARM CC/C(=N/O)C(=O)[O-] 4532424 342992729 /nfs/dbraw/zinc/99/27/29/342992729.db2.gz ALSXSMFPNNAYPI-HYXAFXHYSA-N -1 0 117.104 0.311 50 30 ACEARM CCc1nc(SC)[n-]c(=O)c1C#N 5238858 343000209 /nfs/dbraw/zinc/00/02/09/343000209.db2.gz XBFSQNVBIDPVFI-UHFFFAOYSA-N -1 0 195.247 0.926 50 30 ACEARM CC1(C)[C@@H](C=O)[C@H]1C(=O)[O-] 5765627 343008323 /nfs/dbraw/zinc/00/83/23/343008323.db2.gz PTQGFDXPHNRDCV-WHFBIAKZSA-N -1 0 142.154 0.542 50 30 ACEARM Cc1n[n-]c(=O)c(C#N)c1C 8648311 343019404 /nfs/dbraw/zinc/01/94/04/343019404.db2.gz WNSUWBPFLAQCMF-UHFFFAOYSA-N -1 0 149.153 0.258 50 30 in-vitro ACEARM C[C@H](C#N)C(=O)[O-] 6442499 343014580 /nfs/dbraw/zinc/01/45/80/343014580.db2.gz JDEFPFLTCXIVDH-GSVOUGTGSA-N -1 0 99.089 0.231 50 30 ACEARM Cc1cc(C(=O)[O-])c(C#N)c(=O)[nH]1 8627856 343019054 /nfs/dbraw/zinc/01/90/54/343019054.db2.gz VFYCCYIDGPBAMJ-UHFFFAOYSA-N -1 0 178.147 0.253 50 30 ACEARM CN(C)/N=N/c1nc(C#N)c(C#N)[n-]1 8654325 343019328 /nfs/dbraw/zinc/01/93/28/343019328.db2.gz JOIOFESBKCZXAQ-OUKQBFOZSA-N -1 0 189.182 0.713 50 30 ACEARM CCc1nc(C)c(C#N)c(=O)[n-]1 12879497 343032561 /nfs/dbraw/zinc/03/25/61/343032561.db2.gz BXMVTPFQHXEIRM-UHFFFAOYSA-N -1 0 163.180 0.925 50 30 in-vitro ACEARM N#Cc1ncccc1C(=O)[O-] 14684159 343039725 /nfs/dbraw/zinc/03/97/25/343039725.db2.gz XKTPVUNCEFBYHP-UHFFFAOYSA-N -1 0 148.121 0.651 50 30 ACEARM Cc1cc([O-])c(-c2cc[nH]n2)c(=O)o1 19702652 343058436 /nfs/dbraw/zinc/05/84/36/343058436.db2.gz KROXEOZJGAFQCR-MRVPVSSYSA-N -1 0 192.174 0.523 50 30 ACEARM Cc1cc([O-])c(-c2cc[nH]n2)c(=O)o1 19702654 343058630 /nfs/dbraw/zinc/05/86/30/343058630.db2.gz KROXEOZJGAFQCR-QMMMGPOBSA-N -1 0 192.174 0.523 50 30 ACEARM Cc1cc([O-])cnc1C#N 22016780 343077651 /nfs/dbraw/zinc/07/76/51/343077651.db2.gz VFQZBTDFJLSQCM-UHFFFAOYSA-N -1 0 134.138 0.967 50 30 in-vitro ACEARM Cc1c(C(=O)[O-])cnn1CCC#N 22152493 343079879 /nfs/dbraw/zinc/07/98/79/343079879.db2.gz LULTVFMVOYHFFR-UHFFFAOYSA-N -1 0 179.179 0.803 50 30 in-vitro ACEARM CC[C@@H](S)C(=O)[O-] 35803365 343139693 /nfs/dbraw/zinc/13/96/93/343139693.db2.gz CFPHMAVQAJGVPV-GSVOUGTGSA-N -1 0 120.173 0.779 50 30 in-vitro ACEARM CC(=O)N1CCCC[C@H]1C(=O)[O-] 38220489 343185645 /nfs/dbraw/zinc/18/56/45/343185645.db2.gz JACZWLDAHFCGCC-ZETCQYMHSA-O -1 0 172.204 0.612 50 30 in-vivo ACEARM Cc1ncc(C(=O)[O-])cc1C#N 40447938 343218428 /nfs/dbraw/zinc/21/84/28/343218428.db2.gz DIHBEWMXYDGNED-UHFFFAOYSA-N -1 0 162.148 0.960 50 30 in-vitro ACEARM CC[C@H](C(=O)[O-])n1cnc(C#N)n1 60060369 343350030 /nfs/dbraw/zinc/35/00/30/343350030.db2.gz AGMJUQOUQIJLIL-RXMQYKEDSA-N -1 0 180.167 0.185 50 30 ACEARM Cc1c(C(=O)[O-])c[nH]c(=O)c1C#N 66324823 343409846 /nfs/dbraw/zinc/40/98/46/343409846.db2.gz MPDUSZMEFYFEBK-UHFFFAOYSA-N -1 0 178.147 0.253 50 30 in-vitro ACEARM N#CCn1nccc1C(=O)[O-] 70210933 343478773 /nfs/dbraw/zinc/47/87/73/343478773.db2.gz GTIJFHDCNGRNEJ-UHFFFAOYSA-N -1 0 151.125 0.105 50 30 ACEARM N#CCn1ccc(C(=O)[O-])n1 70707679 343526546 /nfs/dbraw/zinc/52/65/46/343526546.db2.gz DNXHLBJXBNBFMV-UHFFFAOYSA-N -1 0 151.125 0.105 50 30 ACEARM O=C([O-])C#C[C@H]1CCCCO1 70835972 343535886 /nfs/dbraw/zinc/53/58/86/343535886.db2.gz DZXBNVRLNBVQHG-SSDOTTSWSA-N -1 0 154.165 0.644 50 30 ACEARM O=C([O-])C#C[C@H]1CCCO1 70835929 343536058 /nfs/dbraw/zinc/53/60/58/343536058.db2.gz LNTJEHUZWUUSPW-ZCFIWIBFSA-N -1 0 140.138 0.253 50 30 ACEARM O=C([O-])C#C[C@H]1CCCOC1 70835700 343536004 /nfs/dbraw/zinc/53/60/04/343536004.db2.gz NSMGNZVNBFQYHW-SSDOTTSWSA-N -1 0 154.165 0.501 50 30 ACEARM O=C([O-])C#C[C@@H]1CCCOC1 70835703 343536039 /nfs/dbraw/zinc/53/60/39/343536039.db2.gz NSMGNZVNBFQYHW-ZETCQYMHSA-N -1 0 154.165 0.501 50 30 ACEARM O=C([O-])C#C[C@@H]1CCCCO1 70835970 343536052 /nfs/dbraw/zinc/53/60/52/343536052.db2.gz DZXBNVRLNBVQHG-ZETCQYMHSA-N -1 0 154.165 0.644 50 30 ACEARM O=C([O-])C#C[C@@H]1CCCO1 70835934 343536056 /nfs/dbraw/zinc/53/60/56/343536056.db2.gz LNTJEHUZWUUSPW-LURJTMIESA-N -1 0 140.138 0.253 50 30 ACEARM Cc1nc2c(C#N)c[n-]n2c(=O)c1C 71473926 343552871 /nfs/dbraw/zinc/55/28/71/343552871.db2.gz UUKYSNJEQNCPRE-UHFFFAOYSA-N -1 0 188.190 0.923 50 30 ACEARM Cc1cc(C#N)c(=O)[nH]c1C(=O)[O-] 82398021 343601354 /nfs/dbraw/zinc/60/13/54/343601354.db2.gz OJUKXXVTUWJFGI-UHFFFAOYSA-N -1 0 178.147 0.253 50 30 in-vitro ACEARM Cc1[n-][nH]c(=O)c1C#N 82411626 343602843 /nfs/dbraw/zinc/60/28/43/343602843.db2.gz GELXXLQGJTXCFF-UHFFFAOYSA-N -1 0 123.115 0.295 50 30 ACEARM CC[C@H](C)[C@H]1NC(=O)C(C(C)=O)=C1[O-] 95060662 343678549 /nfs/dbraw/zinc/67/85/49/343678549.db2.gz CEIZFXOZIQNICU-YLWLKBPMSA-N -1 0 197.234 0.932 50 30 endogenous,in-man ACEARM Cc1cc(C#N)cnc1C(=O)[O-] 95630925 343684968 /nfs/dbraw/zinc/68/49/68/343684968.db2.gz PFENLEKZZJZJBJ-UHFFFAOYSA-N -1 0 162.148 0.960 50 30 in-vitro ACEARM CCn1c([O-])cc(C)c(C#N)c1=O 95911091 343689176 /nfs/dbraw/zinc/68/91/76/343689176.db2.gz ZSUMNJYQUKCOBV-UHFFFAOYSA-N -1 0 178.191 0.754 50 30 in-vitro ACEARM Cc1cc(C(=O)[O-])ncc1C#N 95917580 343689647 /nfs/dbraw/zinc/68/96/47/343689647.db2.gz QGIJIDOYAVPCLN-UHFFFAOYSA-N -1 0 162.148 0.960 50 30 ACEARM Cc1cc([O-])n(C)c(=O)c1C#N 96328784 343696905 /nfs/dbraw/zinc/69/69/05/343696905.db2.gz RTTKVNNZRGYCTK-UHFFFAOYSA-N -1 0 164.164 0.271 50 30 ACEARM CC1=C[C@H](C)[C@H]2C(=O)N([O-])C(=O)[C@@H]2C1 96902018 343701410 /nfs/dbraw/zinc/70/14/10/343701410.db2.gz QQPOHGCVHYUWIL-XLPZGREQSA-N -1 0 195.218 0.963 50 30 ACEARM CC1(C)CC(=O)C(=C[O-])C(=O)C1 100033159 343709302 /nfs/dbraw/zinc/70/93/02/343709302.db2.gz ZCSAKPRSAHJALM-UHFFFAOYSA-N -1 0 168.192 0.760 50 30 ACEARM Cc1cc(=O)n(CCC#N)[n-]1 100096840 343710875 /nfs/dbraw/zinc/71/08/75/343710875.db2.gz KSTPDBWPPXYJBA-UHFFFAOYSA-N -1 0 151.169 0.508 50 30 in-vitro ACEARM Cc1cc(=O)n(CCC#N)[n-]1 100207476 343712691 /nfs/dbraw/zinc/71/26/91/343712691.db2.gz VYOXEVVXIIOLNU-UHFFFAOYSA-N -1 0 151.169 0.811 50 30 in-vitro ACEARM Cc1cc(=O)n2[n-]cc(C#N)c2n1 100219526 343712894 /nfs/dbraw/zinc/71/28/94/343712894.db2.gz VPHCXZSGPYIITA-UHFFFAOYSA-N -1 0 174.163 0.203 50 30 ACEARM CC(=O)C=C(C)N[C@@H](C)C(=O)[O-] 100246100 343713788 /nfs/dbraw/zinc/71/37/88/343713788.db2.gz MDFSMLVYMGRDQL-KPJROHGDSA-N -1 0 171.196 0.542 50 30 biogenic,in-vitro ACEARM CC(=O)C=C(C)N[C@H](C)C(=O)[O-] 100246105 343713792 /nfs/dbraw/zinc/71/37/92/343713792.db2.gz MDFSMLVYMGRDQL-SMMXGFFBSA-N -1 0 171.196 0.542 50 30 biogenic,in-vitro ACEARM CC(=O)C=C(C)NCC(=O)[O-] 100558978 343718864 /nfs/dbraw/zinc/71/88/64/343718864.db2.gz AAJSCKSXHMBOTB-HWKANZROSA-N -1 0 157.169 0.153 50 30 in-vitro ACEARM Cc1[nH]oc(=O)c1CC(=O)[O-] 100571842 343718878 /nfs/dbraw/zinc/71/88/78/343718878.db2.gz ZPCMDJHCJUQSQQ-BYPYZUCNSA-N -1 0 157.125 0.010 50 30 ACEARM CC1=NOC(=O)[C@H]1CCC(=O)[O-] 100568301 343718922 /nfs/dbraw/zinc/71/89/22/343718922.db2.gz DEDBUEJPFDYZIE-YFKPBYRVSA-N -1 0 171.152 0.400 50 30 in-vitro ACEARM Cc1[nH]oc(=O)c1CC(=O)[O-] 100571839 343718990 /nfs/dbraw/zinc/71/89/90/343718990.db2.gz ZPCMDJHCJUQSQQ-SCSAIBSYSA-N -1 0 157.125 0.010 50 30 ACEARM CC1=NOC(=O)[C@@H]1CCC(=O)[O-] 100568300 343719002 /nfs/dbraw/zinc/71/90/02/343719002.db2.gz DEDBUEJPFDYZIE-RXMQYKEDSA-N -1 0 171.152 0.400 50 30 in-vitro ACEARM CC1(C)CC(=O)C([N+](=O)[O-])=C([O-])C1 100707483 343720038 /nfs/dbraw/zinc/72/00/38/343720038.db2.gz UVBVMIUGMLTNQE-UHFFFAOYSA-N -1 0 185.179 0.590 50 30 ACEARM Cc1n(O)c2c([n+]1[O-])/C(=N/[O-])CCC2 100703794 343720049 /nfs/dbraw/zinc/72/00/49/343720049.db2.gz CZTOVHGBFNVBMO-RMKNXTFCSA-N -1 0 197.194 0.182 50 30 ACEARM CNC(=O)/C(=N\[O-])c1ccccc1 100820788 343720662 /nfs/dbraw/zinc/72/06/62/343720662.db2.gz GGCIDHNMFIKXIV-FLIBITNWSA-N -1 0 178.191 0.611 50 30 ACEARM Cc1cc(=O)n2[n-]c(C)c(C#N)c2n1 100782365 343720689 /nfs/dbraw/zinc/72/06/89/343720689.db2.gz FNQCGUGHRWRHIJ-UHFFFAOYSA-N -1 0 188.190 0.511 50 30 ACEARM CC1=C[C@H](C)[C@@H]2C(=O)N([O-])C(=O)[C@@H]2C1 102695304 343726248 /nfs/dbraw/zinc/72/62/48/343726248.db2.gz QQPOHGCVHYUWIL-RNJXMRFFSA-N -1 0 195.218 0.963 50 30 ACEARM [O-]/N=C/c1ccc(Cl)nn1 148528594 344055327 /nfs/dbraw/zinc/05/53/27/344055327.db2.gz GMSTWAWXGCXWFN-XVNBXDOJSA-N -1 0 157.560 0.938 50 30 ACEARM N#Cc1cc(C#N)[nH]n1 166756414 344288061 /nfs/dbraw/zinc/28/80/61/344288061.db2.gz LBSASQXIHJDQCN-UHFFFAOYSA-N -1 0 118.099 0.153 50 30 ACEARM Cc1nc(Cl)[n-]c(=O)c1[N+](=O)[O-] 206434532 344375718 /nfs/dbraw/zinc/37/57/18/344375718.db2.gz HHKQTNCVLSNZQJ-VKHMYHEASA-N -1 0 189.558 0.228 50 30 ACEARM N#C[C@@]1(C(=O)[O-])CCCOC1 218513292 344413222 /nfs/dbraw/zinc/41/32/22/344413222.db2.gz AOUHIXJGHGHVIF-ZETCQYMHSA-N -1 0 155.153 0.391 50 30 in-vitro ACEARM N#C[C@]1(C(=O)[O-])CCCOC1 218513380 344413234 /nfs/dbraw/zinc/41/32/34/344413234.db2.gz AOUHIXJGHGHVIF-SSDOTTSWSA-N -1 0 155.153 0.391 50 30 in-vitro ACEARM Cc1[nH]c(C#N)cc1C(=O)[O-] 238853079 344823703 /nfs/dbraw/zinc/82/37/03/344823703.db2.gz IHLOUSURXOZVPT-UHFFFAOYSA-N -1 0 150.137 0.893 50 30 ACEARM CC1=C[C@H](C)[C@@H]2C(=O)N([O-])C(=O)[C@H]2C1 245297220 344826440 /nfs/dbraw/zinc/82/64/40/344826440.db2.gz QQPOHGCVHYUWIL-FXQIFTODSA-N -1 0 195.218 0.963 50 30 ACEARM CC(CCC(=O)[O-])=NO 254375607 344935607 /nfs/dbraw/zinc/93/56/07/344935607.db2.gz AESJFNDOKWHJAH-UHFFFAOYSA-N -1 0 131.131 0.701 50 30 ACEARM CC(=NO)c1cc(C(=O)[O-])c[nH]c1=O 254629527 344935962 /nfs/dbraw/zinc/93/59/62/344935962.db2.gz KFURRWDJWCFZDN-UHFFFAOYSA-N -1 0 196.162 0.684 50 30 ACEARM C#CC[C@]1(C(=O)[O-])CCCO1 306310601 345190207 /nfs/dbraw/zinc/19/02/07/345190207.db2.gz MDFNKHNLBNSJLV-MRVPVSSYSA-N -1 0 154.165 0.644 50 30 ACEARM C#CC[C@@]1(C(=O)[O-])CCCO1 306310603 345190235 /nfs/dbraw/zinc/19/02/35/345190235.db2.gz MDFNKHNLBNSJLV-QMMMGPOBSA-N -1 0 154.165 0.644 50 30 ACEARM CC1(C#CC(=O)[O-])CC1 306721697 345572535 /nfs/dbraw/zinc/57/25/35/345572535.db2.gz FCSVUAMWKKTMKM-UHFFFAOYSA-N -1 0 124.139 0.875 50 30 in-vitro ACEARM N#Cc1ccc(F)c(=O)[n-]1 306821370 345636056 /nfs/dbraw/zinc/63/60/56/345636056.db2.gz ONPYRZSDSGLGKI-UHFFFAOYSA-N -1 0 138.101 0.798 50 30 ACEARM CC(C)=NNc1nc(=O)c(C)n[n-]1 146379 351270826 /nfs/dbraw/zinc/27/08/26/351270826.db2.gz SZXSISGAJHVLAG-UHFFFAOYSA-N -1 0 181.199 0.281 50 30 ACEARM CC(C)=NO[C@@H](C)C(=O)[O-] 156977 351271559 /nfs/dbraw/zinc/27/15/59/351271559.db2.gz DVTXLOLRLNACCF-YFKPBYRVSA-N -1 0 145.158 0.872 50 30 ACEARM CC(C)C(=O)N[C@H](CS)C(=O)[O-] 391112 351277764 /nfs/dbraw/zinc/27/77/64/351277764.db2.gz BWBQXMAXLAHHTK-RXMQYKEDSA-N -1 0 191.252 0.142 50 30 ACEARM CC[C@@H](C#N)C(=O)[O-] 1639640 351290945 /nfs/dbraw/zinc/29/09/45/351290945.db2.gz XNINAOUGJUYOQX-BYPYZUCNSA-N -1 0 113.116 0.621 50 30 in-vitro ACEARM Cn1ncc(/C=C/C(=O)[O-])c1C#N 2273416 351305169 /nfs/dbraw/zinc/30/51/69/351305169.db2.gz PLTDUFBYWACPLO-NSCUHMNNSA-N -1 0 177.163 0.390 50 30 ACEARM CC(C)C(=O)N[C@@H](CS)C(=O)[O-] 3785911 351320146 /nfs/dbraw/zinc/32/01/46/351320146.db2.gz BWBQXMAXLAHHTK-YFKPBYRVSA-N -1 0 191.252 0.142 50 30 ACEARM O=S(=O)([O-])C[C@H](S)CS 3873646 351321725 /nfs/dbraw/zinc/32/17/25/351321725.db2.gz JLVSRWOIZZXQAD-GSVOUGTGSA-N -1 0 188.295 0.102 50 30 world ACEARM C=C(C)CSc1n[nH]c(=O)[n-]c1=O 3903005 351323353 /nfs/dbraw/zinc/32/33/53/351323353.db2.gz JVLNXEMXVSUMRE-UHFFFAOYSA-N -1 0 199.235 0.126 50 30 ACEARM O=S(=O)([O-])C[C@@H](S)CS 4579270 351330729 /nfs/dbraw/zinc/33/07/29/351330729.db2.gz JLVSRWOIZZXQAD-VKHMYHEASA-N -1 0 188.295 0.102 50 30 world ACEARM O=[N+]([O-])c1ccc(/C=N/[O-])o1 13828133 351372635 /nfs/dbraw/zinc/37/26/35/351372635.db2.gz PTBKFATYSVLSSD-ZZXKWVIFSA-N -1 0 156.097 0.996 50 30 in-man ACEARM CCSc1ncc(C#N)c(=O)[n-]1 18210498 351385490 /nfs/dbraw/zinc/38/54/90/351385490.db2.gz OVSLGXCPZPYTLR-UHFFFAOYSA-N -1 0 181.220 0.754 50 30 ACEARM CC(C)=NOCCC(=O)[O-] 29218688 351422291 /nfs/dbraw/zinc/42/22/91/351422291.db2.gz UEKRLIQRXMVTGC-UHFFFAOYSA-N -1 0 145.158 0.874 50 30 ACEARM N#Cc1ccc([C@@H](O)C(=O)[O-])cc1 32168905 351426560 /nfs/dbraw/zinc/42/65/60/351426560.db2.gz WNSURQHMHJSIGA-MRVPVSSYSA-N -1 0 177.159 0.676 50 30 ACEARM O=C([O-])c1ccccc1C#CCO 44227227 351536428 /nfs/dbraw/zinc/53/64/28/351536428.db2.gz UHERSIRDDKRRCA-UHFFFAOYSA-N -1 0 176.171 0.729 50 30 ACEARM C#CCC1(C(=O)[O-])CCOCC1 86336694 351654986 /nfs/dbraw/zinc/65/49/86/351654986.db2.gz ANSBZRZMHXIJAV-UHFFFAOYSA-N -1 0 168.192 0.891 50 30 ACEARM N#C[C@H]1CC[C@H]1C(=O)[O-] 87924744 351660755 /nfs/dbraw/zinc/66/07/55/351660755.db2.gz IGBHPXFFSBIMKR-RFZPGFLSSA-N -1 0 125.127 0.621 50 30 in-vitro ACEARM N#C[C@H]1CC[C@@H]1C(=O)[O-] 87924743 351660836 /nfs/dbraw/zinc/66/08/36/351660836.db2.gz IGBHPXFFSBIMKR-UHNVWZDZSA-N -1 0 125.127 0.621 50 30 in-vitro ACEARM CC[C@@H](C)[C@H]1NC(=O)C(C(C)=O)=C1[O-] 100061146 351689146 /nfs/dbraw/zinc/68/91/46/351689146.db2.gz CEIZFXOZIQNICU-SVGQVSJJSA-N -1 0 197.234 0.932 50 30 endogenous,in-man ACEARM CC[C@@H](C)[C@@H]1NC(=O)C(C(C)=O)=C1[O-] 100061150 351689163 /nfs/dbraw/zinc/68/91/63/351689163.db2.gz CEIZFXOZIQNICU-XRGYYRRGSA-N -1 0 197.234 0.932 50 30 endogenous,in-man ACEARM CC(=O)C=N[O-] 252474931 351839275 /nfs/dbraw/zinc/83/92/75/351839275.db2.gz OVGLVOLWBBGQHS-UHFFFAOYSA-N -1 0 87.078 0.035 50 30 ACEARM [O-]N=Cc1csnn1 254517644 351847051 /nfs/dbraw/zinc/84/70/51/351847051.db2.gz CYZQLYOMDSQPDQ-UHFFFAOYSA-N -1 0 129.144 0.346 50 30 ACEARM NC(=O)C(=N[O-])c1ccccc1 254739850 351847297 /nfs/dbraw/zinc/84/72/97/351847297.db2.gz FCVQWDOQFWTHET-UHFFFAOYSA-N -1 0 164.164 0.350 50 30 ACEARM Cc1c(C#N)c(=O)[n-]c(=O)n1C1CC1 536949453 352189730 /nfs/dbraw/zinc/18/97/30/352189730.db2.gz SJOPQKKTPUJSKS-UHFFFAOYSA-N -1 0 191.190 0.464 50 30 ACEARM CC[C@@H](C(=O)[O-])n1cnc(C#N)n1 60060366 371640025 /nfs/dbraw/zinc/64/00/25/371640025.db2.gz AGMJUQOUQIJLIL-YFKPBYRVSA-N -1 0 180.167 0.185 50 30 ACEARM CCOc1[n-]c(=O)ccc1C#N 75545971 371649073 /nfs/dbraw/zinc/64/90/73/371649073.db2.gz AETPCPJZCGTGKC-UHFFFAOYSA-N -1 0 164.164 0.645 50 30 in-vitro ACEARM CC(C=NO)=NO 254873195 371737579 /nfs/dbraw/zinc/73/75/79/371737579.db2.gz KFTHGQZJWAXFGG-UHFFFAOYSA-N -1 0 102.093 0.297 50 30 ACEARM N#Cc1ccc([C@H](O)C(=O)[O-])cc1 32168907 375293144 /nfs/dbraw/zinc/29/31/44/375293144.db2.gz WNSURQHMHJSIGA-QMMMGPOBSA-N -1 0 177.159 0.676 50 30 ACEARM C[C@@H]1C[C@@]1(C#N)C(=O)[O-] 160922064 375397101 /nfs/dbraw/zinc/39/71/01/375397101.db2.gz UPXVFPBFTSFMOJ-XINAWCOVSA-N -1 0 125.127 0.621 50 30 ACEARM C[C@H]1C[C@]1(C#N)C(=O)[O-] 160922436 375397153 /nfs/dbraw/zinc/39/71/53/375397153.db2.gz UPXVFPBFTSFMOJ-UJURSFKZSA-N -1 0 125.127 0.621 50 30 ACEARM C[C@H]1C[C@@]1(C#N)C(=O)[O-] 160922196 375397217 /nfs/dbraw/zinc/39/72/17/375397217.db2.gz UPXVFPBFTSFMOJ-NJGYIYPDSA-N -1 0 125.127 0.621 50 30 ACEARM CCn1[n-]cc(C#N)c1=N 103467040 409449781 /nfs/dbraw/zinc/44/97/81/409449781.db2.gz IBBCYQPDBZYHMN-UHFFFAOYSA-N -1 0 136.158 0.187 50 30 ACEARM C=CCCn1cc(C(=O)[O-])nn1 314327076 518728148 /nfs/dbraw/zinc/72/81/48/518728148.db2.gz COECFTUPCXEQQH-UHFFFAOYSA-N -1 0 167.168 0.552 50 30 ACEARM CCc1cc(=O)n2[n-]cc(C#N)c2n1 136094292 630837407 /nfs/dbraw/zinc/83/74/07/630837407.db2.gz ZTOUVVWCGGIRDE-UHFFFAOYSA-N -1 0 188.190 0.457 50 30 ACEARM CC(=O)N[C@@H](C(=O)[O-])[C@@H](C)CC#N 59901883 630857000 /nfs/dbraw/zinc/85/70/00/630857000.db2.gz ZAGYDGBMCPHPMA-CAHLUQPWSA-N -1 0 184.195 0.125 50 30 ACEARM CC(=O)N[C@H](C[C@H](C)C#N)C(=O)[O-] 59901888 630857337 /nfs/dbraw/zinc/85/73/37/630857337.db2.gz YPOKAHUCWQPCKY-CAHLUQPWSA-N -1 0 184.195 0.125 50 30 ACEARM CC(=O)N[C@@H](C(=O)[O-])[C@H](C)CC#N 59901885 630857395 /nfs/dbraw/zinc/85/73/95/630857395.db2.gz ZAGYDGBMCPHPMA-IYSWYEEDSA-N -1 0 184.195 0.125 50 30 ACEARM CC(=O)N[C@H](CCCC#N)C(=O)[O-] 59901779 630857568 /nfs/dbraw/zinc/85/75/68/630857568.db2.gz ACXAKFRUKGJRSC-SSDOTTSWSA-N -1 0 184.195 0.270 50 30 ACEARM CC(=O)N[C@H](C[C@@H](C)C#N)C(=O)[O-] 59901886 630857629 /nfs/dbraw/zinc/85/76/29/630857629.db2.gz YPOKAHUCWQPCKY-IYSWYEEDSA-N -1 0 184.195 0.125 50 30 ACEARM CCOc1nc(=O)[n-]c(C)c1C#N 39650918 630884898 /nfs/dbraw/zinc/88/48/98/630884898.db2.gz OGNGRGXGPBZDHT-UHFFFAOYSA-N -1 0 179.179 0.349 50 30 ACEARM N#Cc1ccn2c(C(=O)[O-])cnc2n1 104471029 526755938 /nfs/dbraw/zinc/75/59/38/526755938.db2.gz NNKZSDNFDKRHON-UHFFFAOYSA-N -1 0 188.146 0.299 50 30 ACEARM