smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name NC1(c2cnc(C(=O)[O-])nc2)CC1 675069884 537782129 /nfs/dbraw/zinc/78/21/29/537782129.db2.gz LSAULVQKCSFPLU-UHFFFAOYSA-N -1 3 179.179 0.123 50 0 ACAAHM Cc1nn(CC(=O)[O-])c(C)c1CN 20397163 537784549 /nfs/dbraw/zinc/78/45/49/537784549.db2.gz YCYSQSRXBRUUDD-UHFFFAOYSA-N -1 3 183.211 0.043 50 0 ACAAHM C[C@H]1CCC(F)(F)C(=O)[N-]1 685944372 537812365 /nfs/dbraw/zinc/81/23/65/537812365.db2.gz WVMVYOZWXBWHGN-BYPYZUCNSA-N -1 3 149.140 0.920 50 0 ACAAHM C[C@@H]1CCC(F)(F)C(=O)[N-]1 685944373 537813365 /nfs/dbraw/zinc/81/33/65/537813365.db2.gz WVMVYOZWXBWHGN-SCSAIBSYSA-N -1 3 149.140 0.920 50 0 ACAAHM N[C@@]1(C(=O)[O-])CCCc2cnccc21 104675460 537955725 /nfs/dbraw/zinc/95/57/25/537955725.db2.gz LXFVHZXAUMGPCR-JTQLQIEISA-N -1 3 192.218 0.657 50 0 ACAAHM N[C@]1(C(=O)[O-])CCCc2cnccc21 104675463 537956095 /nfs/dbraw/zinc/95/60/95/537956095.db2.gz LXFVHZXAUMGPCR-SNVBAGLBSA-N -1 3 192.218 0.657 50 0 ACAAHM O=C([O-])c1cccc2c1OCCNC2 107180200 537956778 /nfs/dbraw/zinc/95/67/78/537956778.db2.gz UXPKXSGPDKALBL-UHFFFAOYSA-N -1 3 193.202 0.867 50 0 ACAAHM O=C([O-])c1ccc2c(c1)OCCNC2 107180194 537958387 /nfs/dbraw/zinc/95/83/87/537958387.db2.gz CCGOWLVUYSLOOZ-UHFFFAOYSA-N -1 3 193.202 0.867 50 0 ACAAHM O=C1NCc2ccc([O-])cc2O1 166365796 538160411 /nfs/dbraw/zinc/16/04/11/538160411.db2.gz ACLPXHIBSCDLOU-UHFFFAOYSA-N -1 3 165.148 0.994 50 0 ACAAHM N[C@H]1CCCn2nc(C(=O)[O-])cc21 675050593 538447647 /nfs/dbraw/zinc/44/76/47/538447647.db2.gz BSPOWRZGODBTPH-YFKPBYRVSA-N -1 3 181.195 0.375 50 0 ACAAHM N[C@@H]1CCCn2nc(C(=O)[O-])cc21 675050592 538447880 /nfs/dbraw/zinc/44/78/80/538447880.db2.gz BSPOWRZGODBTPH-RXMQYKEDSA-N -1 3 181.195 0.375 50 0 ACAAHM CN1CCN(C2CC(C(=O)[O-])C2)CC1 258229977 573031581 /nfs/dbraw/zinc/03/15/81/573031581.db2.gz ZJUZVPIAAQWYSP-UHFFFAOYSA-N -1 3 198.266 0.097 50 0 ACAAHM O=c1cc(C2CC2)[n-][nH]1 101038373 571976106 /nfs/dbraw/zinc/97/61/06/571976106.db2.gz NDQDORROJIYSBZ-UHFFFAOYSA-N -1 3 124.143 0.272 50 0 in-vitro ACAAHM O=c1cc([O-])c(Br)c[nH]1 75251062 573514179 /nfs/dbraw/zinc/51/41/79/573514179.db2.gz RILZSVFBALMCGA-UHFFFAOYSA-N -1 3 189.996 0.843 50 0 ACAAHM CC1(C)CNC[C@H](CC(=O)[O-])O1 87204773 573827296 /nfs/dbraw/zinc/82/72/96/573827296.db2.gz ONGVAFMXVCXFMU-LURJTMIESA-N -1 3 173.212 0.228 50 0 ACAAHM N[C@@H](c1cccc(F)c1)c1nn[n-]n1 40397033 1423235211 /nfs/dbraw/zinc/23/52/11/1423235211.db2.gz DGROQZHIYTUVDG-ZETCQYMHSA-N -1 3 193.185 0.387 50 0 ACAAHM N[C@@H](c1cccc(F)c1)c1nnn[n-]1 40397033 1423235216 /nfs/dbraw/zinc/23/52/16/1423235216.db2.gz DGROQZHIYTUVDG-ZETCQYMHSA-N -1 3 193.185 0.387 50 0 ACAAHM N[C@H](c1cccc(F)c1)c1nnn[n-]1 40397035 1423359084 /nfs/dbraw/zinc/35/90/84/1423359084.db2.gz DGROQZHIYTUVDG-SSDOTTSWSA-N -1 3 193.185 0.387 50 0 ACAAHM N[C@H](c1cccc(F)c1)c1nn[n-]n1 40397035 1423359075 /nfs/dbraw/zinc/35/90/75/1423359075.db2.gz DGROQZHIYTUVDG-SSDOTTSWSA-N -1 3 193.185 0.387 50 0 ACAAHM Cc1cccc([C@H](N)c2nn[n-]n2)c1 19729440 1423590395 /nfs/dbraw/zinc/59/03/95/1423590395.db2.gz HDIFQKDPIUMBJH-QMMMGPOBSA-N -1 3 189.222 0.556 50 0 ACAAHM Cc1cccc([C@H](N)c2nnn[n-]2)c1 19729440 1423590399 /nfs/dbraw/zinc/59/03/99/1423590399.db2.gz HDIFQKDPIUMBJH-QMMMGPOBSA-N -1 3 189.222 0.556 50 0 ACAAHM N[C@@H](c1ccccc1)c1nn[n-]n1 9339794 1424043021 /nfs/dbraw/zinc/04/30/21/1424043021.db2.gz BVBOWMSUTQPATP-ZETCQYMHSA-N -1 3 175.195 0.248 50 0 in-vitro ACAAHM N[C@@H](c1ccccc1)c1nnn[n-]1 9339794 1424043024 /nfs/dbraw/zinc/04/30/24/1424043024.db2.gz BVBOWMSUTQPATP-ZETCQYMHSA-N -1 3 175.195 0.248 50 0 in-vitro ACAAHM Cc1cccc([C@@H](N)c2nn[n-]n2)c1 19729439 1424699458 /nfs/dbraw/zinc/69/94/58/1424699458.db2.gz HDIFQKDPIUMBJH-MRVPVSSYSA-N -1 3 189.222 0.556 50 0 ACAAHM Cc1cccc([C@@H](N)c2nnn[n-]2)c1 19729439 1424699471 /nfs/dbraw/zinc/69/94/71/1424699471.db2.gz HDIFQKDPIUMBJH-MRVPVSSYSA-N -1 3 189.222 0.556 50 0 ACAAHM N[C@H](c1ccccc1)c1nn[n-]n1 9339793 1427624015 /nfs/dbraw/zinc/62/40/15/1427624015.db2.gz BVBOWMSUTQPATP-SSDOTTSWSA-N -1 3 175.195 0.248 50 0 in-vitro ACAAHM N[C@H](c1ccccc1)c1nnn[n-]1 9339793 1427624020 /nfs/dbraw/zinc/62/40/20/1427624020.db2.gz BVBOWMSUTQPATP-SSDOTTSWSA-N -1 3 175.195 0.248 50 0 in-vitro ACAAHM O=Cc1ccc(CO)cc1[O-] 4655019 560199539 /nfs/dbraw/zinc/19/95/39/560199539.db2.gz OWAQGWDSFNLJGH-UHFFFAOYSA-N -1 3 152.149 0.697 50 0 in-vitro ACAAHM O=C([O-])c1cnc([C@H]2CCCN2)nc1 757069720 674027214 /nfs/dbraw/zinc/02/72/14/674027214.db2.gz IGCWYTMDOKTHEI-SSDOTTSWSA-N -1 3 193.206 0.599 50 0 ACAAHM O=C([O-])c1cnc([C@@H]2CCCN2)nc1 757069722 674027371 /nfs/dbraw/zinc/02/73/71/674027371.db2.gz IGCWYTMDOKTHEI-ZETCQYMHSA-N -1 3 193.206 0.599 50 0 ACAAHM CCOC(=O)C(=O)c1cn[n-]c1 75865296 571813999 /nfs/dbraw/zinc/81/39/99/571813999.db2.gz CDHWEPXBGNAPSE-UHFFFAOYSA-N -1 3 168.152 0.156 50 0 ACAAHM CC(C)[C@H](F)[C@H](N)C(=O)[O-] 38433753 571847413 /nfs/dbraw/zinc/84/74/13/571847413.db2.gz SYEUPUMYWNMWKJ-WHFBIAKZSA-N -1 3 149.165 0.392 50 0 ACAAHM CC(C)[C@@H](F)[C@H](N)C(=O)[O-] 33951157 572044160 /nfs/dbraw/zinc/04/41/60/572044160.db2.gz SYEUPUMYWNMWKJ-UHNVWZDZSA-N -1 3 149.165 0.392 50 0 ACAAHM CN1CCC(OCCC(=O)[O-])CC1 82666417 572078596 /nfs/dbraw/zinc/07/85/96/572078596.db2.gz NSUQLISXZTYDCR-UHFFFAOYSA-N -1 3 187.239 0.572 50 0 ACAAHM C[C@@](N)(C(=O)[O-])c1cccnc1 19505353 572187081 /nfs/dbraw/zinc/18/70/81/572187081.db2.gz SUGXJFHYEXQTOX-QMMMGPOBSA-N -1 3 166.180 0.340 50 0 ACAAHM C[C@](N)(C(=O)[O-])c1cccnc1 19505354 572188374 /nfs/dbraw/zinc/18/83/74/572188374.db2.gz SUGXJFHYEXQTOX-MRVPVSSYSA-N -1 3 166.180 0.340 50 0 in-vitro ACAAHM CN1CCCn2nc(C(=O)[O-])cc2C1 238306716 573174873 /nfs/dbraw/zinc/17/48/73/573174873.db2.gz FVUXSWAQHNRADJ-UHFFFAOYSA-N -1 3 195.222 0.417 50 0 ACAAHM COc1ccc([C@@H](N)C(=O)[O-])c(F)c1 74236498 573270064 /nfs/dbraw/zinc/27/00/64/573270064.db2.gz FVKJYCAOYMPDDO-MRVPVSSYSA-N -1 3 199.181 0.919 50 0 ACAAHM CC1(C)CC(=O)C=C1[O-] 107114659 573345298 /nfs/dbraw/zinc/34/52/98/573345298.db2.gz VBBOTNFXUMPCFP-UHFFFAOYSA-N -1 3 126.155 0.945 50 0 ACAAHM Nc1cc(=O)[n-]c(C2CCOCC2)n1 83719066 573607582 /nfs/dbraw/zinc/60/75/82/573607582.db2.gz WGGDGYFPXMZJCA-UHFFFAOYSA-N -1 3 195.222 0.246 50 0 ACAAHM O=c1[n-]cnc2c1SCCC2 75556389 573612054 /nfs/dbraw/zinc/61/20/54/573612054.db2.gz KQQOURVQVYMAQT-UHFFFAOYSA-N -1 3 168.221 0.808 50 0 ACAAHM CC(C)Cc1cc(=O)[n-]c(N)n1 83825691 573674031 /nfs/dbraw/zinc/67/40/31/573674031.db2.gz GNJTULCWIPFYFR-UHFFFAOYSA-N -1 3 167.212 0.551 50 0 ACAAHM CN(C)Cc1c[nH]c(C(=O)[O-])c1 108367600 573780716 /nfs/dbraw/zinc/78/07/16/573780716.db2.gz AVNNKKFKAUWXRM-UHFFFAOYSA-N -1 3 168.196 0.775 50 0 ACAAHM CC1(C)CNC[C@@H](CC(=O)[O-])O1 87204776 573828043 /nfs/dbraw/zinc/82/80/43/573828043.db2.gz ONGVAFMXVCXFMU-ZCFIWIBFSA-N -1 3 173.212 0.228 50 0 ACAAHM Nc1nc(=S)[n-]c(N)c1N=O 4558963 486709026 /nfs/dbraw/zinc/70/90/26/486709026.db2.gz QGJPVLXLKRTDOI-UHFFFAOYSA-N -1 3 171.185 0.328 50 0 in-vitro ACAAHM C[N-]S(=O)(=O)c1ccccc1F 6508881 486710423 /nfs/dbraw/zinc/71/04/23/486710423.db2.gz ZDNNTSLQYCAVNJ-UHFFFAOYSA-N -1 3 189.211 0.734 50 0 in-vitro ACAAHM [O-]c1ccc2nncn2c1 18555646 486711667 /nfs/dbraw/zinc/71/16/67/486711667.db2.gz PASKHTGTPULKCZ-UHFFFAOYSA-N -1 3 135.126 0.435 50 0 ACAAHM CN1CC/C(=C\C(=O)[O-])C1 61985019 486764689 /nfs/dbraw/zinc/76/46/89/486764689.db2.gz VKPXWZSTIPJRNN-GQCTYLIASA-N -1 3 141.170 0.333 50 0 ACAAHM COC(=O)c1onc2nc[n-]c(=O)c12 526059803 582655262 /nfs/dbraw/zinc/65/52/62/582655262.db2.gz JGYVYJRGRCNFCK-UHFFFAOYSA-N -1 3 195.134 0.110 50 0 ACAAHM O=C([O-])c1cccc2c1CNCCO2 213671017 582667470 /nfs/dbraw/zinc/66/74/70/582667470.db2.gz AZOZKKWTOKEQDO-UHFFFAOYSA-N -1 3 193.202 0.867 50 0 ACAAHM CCOC(=O)c1nc(N)[n-]c1Cl 260955048 582696371 /nfs/dbraw/zinc/69/63/71/582696371.db2.gz HLQWHUMJTWBQEH-UHFFFAOYSA-N -1 3 189.602 0.822 50 0 ACAAHM CCOC(=O)c1[n-]c(N)nc1Cl 260955048 582696373 /nfs/dbraw/zinc/69/63/73/582696373.db2.gz HLQWHUMJTWBQEH-UHFFFAOYSA-N -1 3 189.602 0.822 50 0 ACAAHM O=C1OCc2cn[n-]c21 196156121 582713681 /nfs/dbraw/zinc/71/36/81/582713681.db2.gz PHNPUYVDCUKBCL-UHFFFAOYSA-N -1 3 124.099 0.080 50 0 ACAAHM O=C1OCc2c[n-]nc21 196156121 582713682 /nfs/dbraw/zinc/71/36/82/582713682.db2.gz PHNPUYVDCUKBCL-UHFFFAOYSA-N -1 3 124.099 0.080 50 0 ACAAHM O=C(Nc1ccncc1)c1nc[n-]n1 87441651 491031081 /nfs/dbraw/zinc/03/10/81/491031081.db2.gz GDMFIYJMXAHAIS-UHFFFAOYSA-N -1 3 189.178 0.452 50 0 ACAAHM CN(C)Cc1ccc(C(=O)[O-])[nH]1 82402062 697627102 /nfs/dbraw/zinc/62/71/02/697627102.db2.gz CJBOTAUNNLDRCZ-UHFFFAOYSA-N -1 3 168.196 0.775 50 0 ACAAHM O=c1[n-]c(=O)c(N2CCCCC2)c[nH]1 186834 132178247 /nfs/dbraw/zinc/17/82/47/132178247.db2.gz FBTCYHWAZUTCFE-UHFFFAOYSA-N -1 3 195.222 0.054 50 0 ACAAHM O=c1ccnc(N2CCCCC2)[n-]1 1281292 132179368 /nfs/dbraw/zinc/17/93/68/132179368.db2.gz RCLPPVGRWSZZNX-UHFFFAOYSA-N -1 3 179.223 0.760 50 0 in-vitro ACAAHM S=c1ccc(N2CCOCC2)n[n-]1 496176 132179635 /nfs/dbraw/zinc/17/96/35/132179635.db2.gz ZFUBJVUAYGFVSV-UHFFFAOYSA-N -1 3 197.263 0.602 50 0 ACAAHM Nc1cc(=O)[n-]c(N2CCCCC2)n1 8017833 132181091 /nfs/dbraw/zinc/18/10/91/132181091.db2.gz JFCZKCABKZZONC-UHFFFAOYSA-N -1 3 194.238 0.342 50 0 ACAAHM O=c1[n-]cnc2c1N1CCC2CC1 8607282 132182536 /nfs/dbraw/zinc/18/25/36/132182536.db2.gz NSZLSZUYGCHLLY-UHFFFAOYSA-N -1 3 177.207 0.880 50 0 aggregator ACAAHM O=C1[N-]C(=O)[C@H](c2ccccc2)N1 161829 342930137 /nfs/dbraw/zinc/93/01/37/342930137.db2.gz NXQJDVBMMRCKQG-ZETCQYMHSA-N -1 3 176.175 0.567 50 0 in-vitro,metabolite ACAAHM CC(=O)Nc1cc(=O)[n-]c(C)n1 392456 342936842 /nfs/dbraw/zinc/93/68/42/342936842.db2.gz ZWRGJARLRINZIM-UHFFFAOYSA-N -1 3 167.168 0.037 50 0 ACAAHM C[C@H](N)C(=O)CCCCCC(=O)[O-] 1532843 342946636 /nfs/dbraw/zinc/94/66/36/342946636.db2.gz GUAHPAJOXVYFON-ZETCQYMHSA-N -1 3 187.239 0.938 50 0 endogenous,world ACAAHM Cc1cccc2c1C(=O)[N-]C2=O 1571181 342948196 /nfs/dbraw/zinc/94/81/96/342948196.db2.gz ABCGRFHYOYXEJV-UHFFFAOYSA-N -1 3 161.160 0.879 50 0 in-vitro ACAAHM C[C@@]1(c2cccs2)NC(=O)[N-]C1=O 1664674 342955204 /nfs/dbraw/zinc/95/52/04/342955204.db2.gz WDAZLLRXKDSCLR-QMMMGPOBSA-N -1 3 196.231 0.803 50 0 in-vitro ACAAHM O=C1[N-]C(=O)[C@H](c2ccc(O)cc2)N1 1667941 342955947 /nfs/dbraw/zinc/95/59/47/342955947.db2.gz UMTNMIARZPDSDI-ZETCQYMHSA-N -1 3 192.174 0.273 50 0 in-vitro ACAAHM O=C1[N-]C(=O)[C@H](c2cccc(O)c2)N1 1667940 342955955 /nfs/dbraw/zinc/95/59/55/342955955.db2.gz LWIDUNBRKFUILQ-ZETCQYMHSA-N -1 3 192.174 0.273 50 0 in-vitro ACAAHM Cc1n[nH]c(C)c1[C@H](N)C(=O)[O-] 2559668 342976653 /nfs/dbraw/zinc/97/66/53/342976653.db2.gz LLUFIONGXCUZRI-LURJTMIESA-N -1 3 169.184 0.111 50 0 in-vitro ACAAHM Cc1ccc(C(N)=O)c([O-])c1 2583736 342979260 /nfs/dbraw/zinc/97/92/60/342979260.db2.gz OLEJYVBTZPUQDX-UHFFFAOYSA-N -1 3 151.165 0.800 50 0 in-vitro ACAAHM CCn1ncc2c(=O)[nH]c(=S)[n-]c21 2733852 342979850 /nfs/dbraw/zinc/97/98/50/342979850.db2.gz CSYRPHRLMJELNI-UHFFFAOYSA-N -1 3 196.235 0.428 50 0 ACAAHM Cc1cnc[n-]c1=O 5545258 343005175 /nfs/dbraw/zinc/00/51/75/343005175.db2.gz SHLJOANTPJWIHS-UHFFFAOYSA-N -1 3 110.116 0.078 50 0 in-vitro ACAAHM CCCCOC(=O)c1nnc(N)[n-]1 5596965 343005548 /nfs/dbraw/zinc/00/55/48/343005548.db2.gz MJNHDRLUMGNWBJ-UHFFFAOYSA-N -1 3 184.199 0.344 50 0 ACAAHM CCCCOC(=O)c1n[n-]c(N)n1 5596965 343005549 /nfs/dbraw/zinc/00/55/49/343005549.db2.gz MJNHDRLUMGNWBJ-UHFFFAOYSA-N -1 3 184.199 0.344 50 0 ACAAHM CCCCOC(=O)c1nc(N)n[n-]1 5596965 343005550 /nfs/dbraw/zinc/00/55/50/343005550.db2.gz MJNHDRLUMGNWBJ-UHFFFAOYSA-N -1 3 184.199 0.344 50 0 ACAAHM CCCC[C@H]1NC(=O)[N-]C1=O 5713410 343006735 /nfs/dbraw/zinc/00/67/35/343006735.db2.gz JZBMVRBRZUZZCT-RXMQYKEDSA-N -1 3 156.185 0.385 50 0 in-vitro ACAAHM CCn1c(=O)[n-][nH]c1=S 6916554 343016787 /nfs/dbraw/zinc/01/67/87/343016787.db2.gz DKTYXICXRGSHFV-UHFFFAOYSA-N -1 3 145.187 0.254 50 0 in-vitro ACAAHM O=c1[n-]nnc2cccnc12 20981650 343075302 /nfs/dbraw/zinc/07/53/02/343075302.db2.gz BPWKCMCCJSAUDE-UHFFFAOYSA-N -1 3 148.125 0.125 50 0 ACAAHM CCc1nc(C)cc(=O)[n-]1 32176578 343099775 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ACAAHM COCc1nnc(Br)[n-]1 42384198 168195792 /nfs/dbraw/zinc/19/57/92/168195792.db2.gz KMKCULBLUKSXDU-UHFFFAOYSA-N -1 3 192.016 0.714 50 0 in-vitro ACAAHM COCc1n[n-]c(Br)n1 42384198 168195793 /nfs/dbraw/zinc/19/57/93/168195793.db2.gz KMKCULBLUKSXDU-UHFFFAOYSA-N -1 3 192.016 0.714 50 0 in-vitro ACAAHM COCc1nc(Br)n[n-]1 42384198 168195795 /nfs/dbraw/zinc/19/57/95/168195795.db2.gz KMKCULBLUKSXDU-UHFFFAOYSA-N -1 3 192.016 0.714 50 0 in-vitro ACAAHM COCc1n[n-]c(=S)s1 2511075 168196753 /nfs/dbraw/zinc/19/67/53/168196753.db2.gz SKGOKGMZDMGZAM-UHFFFAOYSA-N -1 3 162.239 0.973 50 0 ACAAHM CONC(=O)c1ccc([O-])cc1 70268151 168202495 /nfs/dbraw/zinc/20/24/95/168202495.db2.gz BETQLPKYZPVSDI-UHFFFAOYSA-N -1 3 167.164 0.683 50 0 ACAAHM CO[N-]C(=O)Cc1ccc(OC)cc1 40046955 168202583 /nfs/dbraw/zinc/20/25/83/168202583.db2.gz FZSFKZUWNPEDAT-UHFFFAOYSA-N -1 3 195.218 0.915 50 0 ACAAHM CONC(=O)c1cc([O-])ccc1F 261494262 168202699 /nfs/dbraw/zinc/20/26/99/168202699.db2.gz SZCOISMMIFBEBR-UHFFFAOYSA-N -1 3 185.154 0.823 50 0 ACAAHM CO[C@@H]([O-])C(F)(F)F 2040621 168204010 /nfs/dbraw/zinc/20/40/10/168204010.db2.gz GWTBCUWZAVMAQV-UWTATZPHSA-N -1 3 130.065 0.514 50 0 ACAAHM CO[C@H]([O-])C(F)(F)F 2040620 168214784 /nfs/dbraw/zinc/21/47/84/168214784.db2.gz GWTBCUWZAVMAQV-REOHCLBHSA-N -1 3 130.065 0.514 50 0 ACAAHM COc1cc(=O)[n-]nc1Cl 337141 168226546 /nfs/dbraw/zinc/22/65/46/168226546.db2.gz FYTFUYWXLRXRAZ-UHFFFAOYSA-N -1 3 160.560 0.432 50 0 in-vitro ACAAHM COc1cc(C(=O)CCO)ccc1[O-] 1841383 168226774 /nfs/dbraw/zinc/22/67/74/168226774.db2.gz NXCPMSUBVRGTSE-UHFFFAOYSA-N -1 3 196.202 0.966 50 0 biogenic,in-vitro ACAAHM COc1c([O-])ccc(C=O)c1O 62718317 168227068 /nfs/dbraw/zinc/22/70/68/168227068.db2.gz HOFPWODHZJNTBF-UHFFFAOYSA-N -1 3 168.148 0.919 50 0 ACAAHM COc1c[n-]c(C=O)cc1=O 26423783 168227322 /nfs/dbraw/zinc/22/73/22/168227322.db2.gz UVMABDMIQMSWRL-UHFFFAOYSA-N -1 3 153.137 0.196 50 0 ACAAHM COc1c([O-])n(C(C)(C)C)ncc1=O 4010868 168227563 /nfs/dbraw/zinc/22/75/63/168227563.db2.gz 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COc1cc(F)cc2c1[N-]C(=O)C2=O 49564551 168236078 /nfs/dbraw/zinc/23/60/78/168236078.db2.gz SRXPZFHNRROWFN-UHFFFAOYSA-N -1 3 195.149 0.969 50 0 ACAAHM COc1cc(=O)c(OC)c(OC)[n-]1 78494409 168236581 /nfs/dbraw/zinc/23/65/81/168236581.db2.gz HGIKKUWKZCDXLQ-UHFFFAOYSA-N -1 3 185.179 0.813 50 0 in-vitro ACAAHM COc1cc([O-])cnc1F 90411359 168237980 /nfs/dbraw/zinc/23/79/80/168237980.db2.gz DMYYJICLEHJWKL-UHFFFAOYSA-N -1 3 143.117 0.935 50 0 in-vitro ACAAHM COc1cc([C@H](N)C(=O)[O-])ccc1O 2582484 168238435 /nfs/dbraw/zinc/23/84/35/168238435.db2.gz FHICNDDORUKGPD-QMMMGPOBSA-N -1 3 197.190 0.485 50 0 in-vitro ACAAHM COc1cc([C@@H](N)C(=O)[O-])ccc1O 3677006 168238804 /nfs/dbraw/zinc/23/88/04/168238804.db2.gz FHICNDDORUKGPD-MRVPVSSYSA-N -1 3 197.190 0.485 50 0 in-vitro ACAAHM COc1cc([C@H](N)C(=O)[O-])ccc1F 72191143 168239417 /nfs/dbraw/zinc/23/94/17/168239417.db2.gz PQVZMCQAHWIISN-QMMMGPOBSA-N -1 3 199.181 0.919 50 0 ACAAHM COc1cc2c(cc1F)C(=O)C(=O)[N-]2 95883780 168240432 /nfs/dbraw/zinc/24/04/32/168240432.db2.gz QKNSRDZWCQCKQV-UHFFFAOYSA-N -1 3 195.149 0.969 50 0 in-vitro ACAAHM COc1cc2c(=O)[nH]cnc2cc1[O-] 21983013 168241232 /nfs/dbraw/zinc/24/12/32/168241232.db2.gz ZHLRYPLSYOYNQM-UHFFFAOYSA-N -1 3 192.174 0.637 50 0 in-vitro ACAAHM COc1ccc(C(N)=O)c([O-])c1 4204347 168245778 /nfs/dbraw/zinc/24/57/78/168245778.db2.gz BCYRZPCPWKCINY-UHFFFAOYSA-N -1 3 167.164 0.500 50 0 in-vitro ACAAHM COc1ccc([C@@H](N)C(=O)[O-])cc1 4202290 168257144 /nfs/dbraw/zinc/25/71/44/168257144.db2.gz GXUAKXUIILGDKW-MRVPVSSYSA-N -1 3 181.191 0.780 50 0 biogenic,in-vitro ACAAHM COc1ccc([C@@](C)(N)C(=O)[O-])cc1 3677007 168258299 /nfs/dbraw/zinc/25/82/99/168258299.db2.gz CAILUIWIXZDVSZ-SNVBAGLBSA-N -1 3 195.218 0.954 50 0 biogenic,in-vitro ACAAHM COc1ccc([C@@H](N)C(=O)[O-])cc1F 3676835 168258619 /nfs/dbraw/zinc/25/86/19/168258619.db2.gz BPKLMQYFJHGPQW-MRVPVSSYSA-N -1 3 199.181 0.919 50 0 in-vitro ACAAHM COc1ccc([C@H](N)C(=O)[O-])cc1 1420506 168259569 /nfs/dbraw/zinc/25/95/69/168259569.db2.gz GXUAKXUIILGDKW-QMMMGPOBSA-N -1 3 181.191 0.780 50 0 biogenic,in-vitro ACAAHM COc1ccc([C@H](N)C(=O)[O-])cc1F 3676834 168259831 /nfs/dbraw/zinc/25/98/31/168259831.db2.gz BPKLMQYFJHGPQW-QMMMGPOBSA-N -1 3 199.181 0.919 50 0 in-vitro ACAAHM COc1ccc([C@H](N)C(=O)[O-])c(F)c1 72191144 168260142 /nfs/dbraw/zinc/26/01/42/168260142.db2.gz FVKJYCAOYMPDDO-QMMMGPOBSA-N -1 3 199.181 0.919 50 0 ACAAHM COc1ccc([C@](C)(N)C(=O)[O-])cc1 3677008 168260268 /nfs/dbraw/zinc/26/02/68/168260268.db2.gz CAILUIWIXZDVSZ-JTQLQIEISA-N -1 3 195.218 0.954 50 0 biogenic,in-vitro ACAAHM COc1ccc2c(c1)C(=O)[N-]C2=O 39409440 168261344 /nfs/dbraw/zinc/26/13/44/168261344.db2.gz BIANPEOCBJDOEM-UHFFFAOYSA-N -1 3 177.159 0.579 50 0 in-vitro ACAAHM COc1ccc2c(c1)[N-]C(=O)C2=O 5170575 168263907 /nfs/dbraw/zinc/26/39/07/168263907.db2.gz MOJHIZLOKWRPIS-UHFFFAOYSA-N -1 3 177.159 0.830 50 0 in-vitro ACAAHM COc1ccc2c[n-]c(=O)nc2c1 39426375 168265876 /nfs/dbraw/zinc/26/58/76/168265876.db2.gz LYZUHKSZLAMHPX-UHFFFAOYSA-N -1 3 176.175 0.932 50 0 ACAAHM COc1cccc(C(N)=O)c1[O-] 3394296 168267833 /nfs/dbraw/zinc/26/78/33/168267833.db2.gz DPIPILRTESRLHA-UHFFFAOYSA-N -1 3 167.164 0.500 50 0 in-vitro ACAAHM COc1cccc([C@@H](N)C(=O)[O-])c1 4203231 168271117 /nfs/dbraw/zinc/27/11/17/168271117.db2.gz UMKVNPOZWRHJPM-MRVPVSSYSA-N -1 3 181.191 0.780 50 0 biogenic,in-vitro ACAAHM COc1cccc2c(=O)oc(=O)[n-]c12 2599132 168272464 /nfs/dbraw/zinc/27/24/64/168272464.db2.gz ZPTOZGCACQWXJX-UHFFFAOYSA-N -1 3 193.158 0.490 50 0 in-vitro ACAAHM COc1cccc([C@H](N)C(=O)[O-])c1 4203230 168272720 /nfs/dbraw/zinc/27/27/20/168272720.db2.gz UMKVNPOZWRHJPM-QMMMGPOBSA-N -1 3 181.191 0.780 50 0 biogenic,in-vitro ACAAHM COc1cccc2c1C(=O)C(=O)[N-]2 14455607 168274549 /nfs/dbraw/zinc/27/45/49/168274549.db2.gz LTERBHLYBWXCPT-UHFFFAOYSA-N -1 3 177.159 0.830 50 0 in-vitro ACAAHM COc1cccc2c1[N-]C(=O)C2=O 2735427 168274806 /nfs/dbraw/zinc/27/48/06/168274806.db2.gz URXIUXOJSICGOD-UHFFFAOYSA-N -1 3 177.159 0.830 50 0 in-vitro ACAAHM COc1ccccc1[C@H](N)C(=O)[O-] 4202373 168277787 /nfs/dbraw/zinc/27/77/87/168277787.db2.gz DQSACLYOIBPCJU-QMMMGPOBSA-N -1 3 181.191 0.780 50 0 in-vitro ACAAHM COc1cn[n-]c(=O)c1Cl 335693 168279248 /nfs/dbraw/zinc/27/92/48/168279248.db2.gz SUZFURZANOKZBL-UHFFFAOYSA-N -1 3 160.560 0.432 50 0 in-vitro ACAAHM COc1ccnc(N)c1C(=O)[O-] 44226631 168280060 /nfs/dbraw/zinc/28/00/60/168280060.db2.gz YKFQNAPMZJJGKY-UHFFFAOYSA-N -1 3 168.152 0.371 50 0 in-vitro ACAAHM COc1cncc([O-])c1 6643313 168281876 /nfs/dbraw/zinc/28/18/76/168281876.db2.gz BREMJULVLYFLTE-UHFFFAOYSA-N -1 3 125.127 0.796 50 0 ACAAHM COc1nnc(Br)[n-]1 67425326 168282271 /nfs/dbraw/zinc/28/22/71/168282271.db2.gz GZNWPBNTUMRPCL-UHFFFAOYSA-N -1 3 177.989 0.576 50 0 in-vitro ACAAHM COc1nc(Br)n[n-]1 67425326 168282273 /nfs/dbraw/zinc/28/22/73/168282273.db2.gz GZNWPBNTUMRPCL-UHFFFAOYSA-N -1 3 177.989 0.576 50 0 in-vitro ACAAHM COc1nc(=O)[n-]cc1C 5425078 168283609 /nfs/dbraw/zinc/28/36/09/168283609.db2.gz NWUTZAVMDAGNIG-UHFFFAOYSA-N -1 3 140.142 0.087 50 0 in-vitro ACAAHM COc1nc2ccccc2c(=O)[n-]1 1593943 168284206 /nfs/dbraw/zinc/28/42/06/168284206.db2.gz VBTJLUHQGXNGAO-UHFFFAOYSA-N -1 3 176.175 0.932 50 0 in-vitro ACAAHM COc1nc2[nH]ccc2c(=O)[n-]1 18208791 168285216 /nfs/dbraw/zinc/28/52/16/168285216.db2.gz VBKWGPQGJOITCT-UHFFFAOYSA-N -1 3 165.152 0.260 50 0 in-vitro ACAAHM COc1ncc(F)cc1[O-] 63772321 168286285 /nfs/dbraw/zinc/28/62/85/168286285.db2.gz AYPZKWVKQLZIHI-UHFFFAOYSA-N -1 3 143.117 0.935 50 0 in-vitro ACAAHM COc1ncc([O-])cn1 19046004 168287031 /nfs/dbraw/zinc/28/70/31/168287031.db2.gz PCZQRJXEHGOEJL-UHFFFAOYSA-N -1 3 126.115 0.191 50 0 in-vitro ACAAHM CS(=O)(=O)Oc1cccc([O-])c1 2061778 168293437 /nfs/dbraw/zinc/29/34/37/168293437.db2.gz LRQMTYKKCQWXEN-UHFFFAOYSA-N -1 3 188.204 0.731 50 0 ACAAHM CS(=O)(=O)[N-]c1ccccc1O 1765634 168294074 /nfs/dbraw/zinc/29/40/74/168294074.db2.gz KVHRISPSSMDQOB-UHFFFAOYSA-N -1 3 187.220 0.764 50 0 in-vitro ACAAHM CS(=O)(=O)[N-]c1ccc(O)cn1 88189773 168294141 /nfs/dbraw/zinc/29/41/41/168294141.db2.gz IVROQDNMHCPVOU-UHFFFAOYSA-N -1 3 188.208 0.159 50 0 in-vitro ACAAHM CS(=O)(=O)[N-]c1cccnc1 6184530 168294281 /nfs/dbraw/zinc/29/42/81/168294281.db2.gz NLEUCCAYZNOCCR-UHFFFAOYSA-N -1 3 172.209 0.453 50 0 ACAAHM CS(=O)(=O)[N-]c1ccc(C=O)cc1 42684215 168294331 /nfs/dbraw/zinc/29/43/31/168294331.db2.gz DANYPOSRRWSVPY-UHFFFAOYSA-N -1 3 199.231 0.871 50 0 ACAAHM CS(=O)(=O)c1ccc([O-])c(N)c1 1509733 168294705 /nfs/dbraw/zinc/29/47/05/168294705.db2.gz SFLMBHYNCSYPOO-UHFFFAOYSA-N -1 3 187.220 0.378 50 0 ACAAHM CS(=O)(=O)c1cccc([O-])c1 32296854 168294958 /nfs/dbraw/zinc/29/49/58/168294958.db2.gz MRZXZRGNTXHLKA-UHFFFAOYSA-N -1 3 172.205 0.796 50 0 ACAAHM CSc1nc([O-])cs1 1395240 168296156 /nfs/dbraw/zinc/29/61/56/168296156.db2.gz DYKDFDSOCOSLQI-UHFFFAOYSA-N -1 3 147.224 0.979 50 0 ACAAHM CSC(=S)[N-]N 5734507 168296250 /nfs/dbraw/zinc/29/62/50/168296250.db2.gz ILAXBOIRSPXAMM-UHFFFAOYSA-N -1 3 122.218 0.098 50 0 ACAAHM CSCc1cc(=O)[n-]c(C)n1 8781697 168303903 /nfs/dbraw/zinc/30/39/03/168303903.db2.gz MABGMPOMECYVQC-UHFFFAOYSA-N -1 3 170.237 0.941 50 0 ACAAHM CSc1cc(C)[n-]c(=O)n1 8672840 168309627 /nfs/dbraw/zinc/30/96/27/168309627.db2.gz QLJKXZSFZWWMOW-UHFFFAOYSA-N -1 3 156.210 0.800 50 0 ACAAHM CSc1nnc(NC(C)=O)[n-]1 1057164 168313691 /nfs/dbraw/zinc/31/36/91/168313691.db2.gz YGYHRNJXXKFSRT-UHFFFAOYSA-N -1 3 172.213 0.485 50 0 ACAAHM CSc1n[n-]c(NC(C)=O)n1 1057164 168313693 /nfs/dbraw/zinc/31/36/93/168313693.db2.gz YGYHRNJXXKFSRT-UHFFFAOYSA-N -1 3 172.213 0.485 50 0 ACAAHM CSc1nc(NC(C)=O)n[n-]1 1057164 168313696 /nfs/dbraw/zinc/31/36/96/168313696.db2.gz YGYHRNJXXKFSRT-UHFFFAOYSA-N -1 3 172.213 0.485 50 0 ACAAHM CSc1nc2c(c(=O)[n-]1)CNCC2 32919434 168314934 /nfs/dbraw/zinc/31/49/34/168314934.db2.gz ZPJNCVRBWFZBFA-UHFFFAOYSA-N -1 3 197.263 0.550 50 0 in-vitro ACAAHM CSc1nc(C)c(O)c(=O)[n-]1 5294986 168315386 /nfs/dbraw/zinc/31/53/86/168315386.db2.gz UCQGNJHAIIUSGP-UHFFFAOYSA-N -1 3 172.209 0.506 50 0 ACAAHM CSc1nc(C)c([O-])c(=O)[nH]1 5294986 168315388 /nfs/dbraw/zinc/31/53/88/168315388.db2.gz UCQGNJHAIIUSGP-UHFFFAOYSA-N -1 3 172.209 0.506 50 0 ACAAHM CSc1ncc([O-])cn1 392495 168316332 /nfs/dbraw/zinc/31/63/32/168316332.db2.gz VVTBLRLLKIDVKB-UHFFFAOYSA-N -1 3 142.183 0.904 50 0 in-vitro ACAAHM CSc1nn2cccc2c(=O)[n-]1 91693050 168316369 /nfs/dbraw/zinc/31/63/69/168316369.db2.gz FBQWUZRBCRGRAU-UHFFFAOYSA-N -1 3 181.220 0.745 50 0 in-vitro ACAAHM CSc1n[n-]c(=S)n1C 104157833 168317910 /nfs/dbraw/zinc/31/79/10/168317910.db2.gz CYOIASDURSLVSN-UHFFFAOYSA-N -1 3 161.255 0.826 50 0 ACAAHM C[C@@H](CC(=O)[O-])N1CCN(C)CC1 35751281 168335927 /nfs/dbraw/zinc/33/59/27/168335927.db2.gz UVRQDRPFLZWCCS-QMMMGPOBSA-N -1 3 186.255 0.097 50 0 ACAAHM C[C@@H](CCC(=O)[O-])N1CCOCC1 19089035 168338118 /nfs/dbraw/zinc/33/81/18/168338118.db2.gz SLPNOSNAAPQDSV-QMMMGPOBSA-N -1 3 187.239 0.572 50 0 in-vitro ACAAHM C[C@@H](CO)NC(=O)c1ccccc1[O-] 13357330 168350143 /nfs/dbraw/zinc/35/01/43/168350143.db2.gz ATSKSNBYTZUJRU-ZETCQYMHSA-N -1 3 195.218 0.503 50 0 ACAAHM C[C@@H](N)C(=O)c1cccc([O-])c1 82403594 168361217 /nfs/dbraw/zinc/36/12/17/168361217.db2.gz OIHAQYRJHHWTGP-ZCFIWIBFSA-N -1 3 165.192 0.922 50 0 ACAAHM C[C@@H](N)c1ccc(C(=O)[O-])o1 4487007 168370577 /nfs/dbraw/zinc/37/05/77/168370577.db2.gz JMOQQZJEIWEKMY-SCSAIBSYSA-N -1 3 155.153 0.998 50 0 ACAAHM C[C@@H](N)c1nc(C(=O)[O-])cs1 11886294 168372182 /nfs/dbraw/zinc/37/21/82/168372182.db2.gz IZYPOVIPPSQRBI-GSVOUGTGSA-N -1 3 172.209 0.861 50 0 ACAAHM C[C@@H](N)c1nocc1C(=O)[O-] 72208395 168374830 /nfs/dbraw/zinc/37/48/30/168374830.db2.gz YZZKJHBZSNMNPF-GSVOUGTGSA-N -1 3 156.141 0.393 50 0 ACAAHM C[C@@H](NCc1ccccn1)C(=O)[O-] 21952671 168384186 /nfs/dbraw/zinc/38/41/86/168384186.db2.gz BZOMRSCVGNZYAQ-SSDOTTSWSA-N -1 3 180.207 0.644 50 0 in-vitro ACAAHM C[C@@H](O)CNC(=O)c1cccc([O-])c1 35107394 168393336 /nfs/dbraw/zinc/39/33/36/168393336.db2.gz YTESVMSPZJQAEE-SSDOTTSWSA-N -1 3 195.218 0.503 50 0 in-vitro ACAAHM C[C@@H](O)CNC(=O)c1ccc([O-])cc1 35107368 168393511 /nfs/dbraw/zinc/39/35/11/168393511.db2.gz NYGFEEOHVNIUEK-SSDOTTSWSA-N -1 3 195.218 0.503 50 0 ACAAHM Cc1c(Cl)[nH]c(=O)[n-]c1=O 100045346 168408095 /nfs/dbraw/zinc/40/80/95/168408095.db2.gz JBSJYHGCPYAGPE-REOHCLBHSA-N -1 3 160.560 0.510 50 0 ACAAHM C[C@@]1(c2ccncc2)NC(=O)[N-]C1=O 125889 168505132 /nfs/dbraw/zinc/50/51/32/168505132.db2.gz OWAMLUWBGKKQEW-VIFPVBQESA-N -1 3 191.190 0.136 50 0 in-vitro ACAAHM C[C@@]1(c2ccsc2)NC(=O)[N-]C1=O 4991211 168505176 /nfs/dbraw/zinc/50/51/76/168505176.db2.gz PUTWZZJHSOQALV-QMMMGPOBSA-N -1 3 196.231 0.803 50 0 in-vitro ACAAHM C[C@H](OC(C)(C)C)[C@H](N)C(=O)[O-] 4899683 168588049 /nfs/dbraw/zinc/58/80/49/168588049.db2.gz NMJINEMBBQVPGY-WDSKDSINSA-N -1 3 175.228 0.602 50 0 ACAAHM Cc1c(Cl)nc[n-]c1=O 96170030 168712529 /nfs/dbraw/zinc/71/25/29/168712529.db2.gz XZDABTAOUACVLS-UHFFFAOYSA-N -1 3 144.561 0.732 50 0 in-vitro ACAAHM Cc1cc2c([O-])n[nH]c(=S)n2n1 5445966 168784738 /nfs/dbraw/zinc/78/47/38/168784738.db2.gz UYLOFYWUZSKRDM-UHFFFAOYSA-N -1 3 182.208 0.015 50 0 ACAAHM Cc1ccc([C@@H]2NC(=O)[N-]C2=O)cc1 13550807 168839746 /nfs/dbraw/zinc/83/97/46/168839746.db2.gz CSJOIZOYRMNZDL-QMMMGPOBSA-N -1 3 190.202 0.876 50 0 ACAAHM Cc1cccc(NC(=O)N[O-])n1 71863861 168868893 /nfs/dbraw/zinc/86/88/93/168868893.db2.gz SNLSWMCNAKZPAJ-UHFFFAOYSA-N -1 3 167.168 0.901 50 0 ACAAHM Cc1[n-][nH]c(=O)c1C=O 34926204 168925855 /nfs/dbraw/zinc/92/58/55/168925855.db2.gz OGYBCDIZEJNBIV-UHFFFAOYSA-N -1 3 126.115 0.236 50 0 in-vitro ACAAHM Cc1nc(N)[n-]c(=O)c1C(C)C 12653859 168943827 /nfs/dbraw/zinc/94/38/27/168943827.db2.gz PETNQSRRRXDSSB-UHFFFAOYSA-N -1 3 167.212 0.784 50 0 ACAAHM Cc1nc2ccc([O-])cc2c(=O)n1N 61714955 168958069 /nfs/dbraw/zinc/95/80/69/168958069.db2.gz WMHGSEBKCDYZBB-UHFFFAOYSA-N -1 3 191.190 0.124 50 0 ACAAHM Cc1oc(C(=O)[O-])cc1CN 5881669 169008290 /nfs/dbraw/zinc/00/82/90/169008290.db2.gz MEBKTEBPFCBDMI-UHFFFAOYSA-N -1 3 155.153 0.745 50 0 in-vitro ACAAHM Cc1o[n-]c(=O)c1CN 33798050 169013014 /nfs/dbraw/zinc/01/30/14/169013014.db2.gz NGLUETNBXXHWPG-UHFFFAOYSA-N -1 3 128.131 0.147 50 0 ACAAHM Cn1[n-]c2c(c1=N)CCC2 102158324 169027263 /nfs/dbraw/zinc/02/72/63/169027263.db2.gz JNZXAPWZWFDLFB-UHFFFAOYSA-N -1 3 137.186 0.321 50 0 ACAAHM Cn1[n-]c(N)c(-c2ccccc2)c1=O 245197917 169027276 /nfs/dbraw/zinc/02/72/76/169027276.db2.gz SBFHGYQODIKCLN-UHFFFAOYSA-N -1 3 189.218 0.963 50 0 ACAAHM Cn1[n-]c(=O)c2cccnc21 334803 169027745 /nfs/dbraw/zinc/02/77/45/169027745.db2.gz KCICHMZBIOESPK-UHFFFAOYSA-N -1 3 149.153 0.262 50 0 in-vitro ACAAHM Cn1[n-]c(=O)c2ccccc21 5543342 169027830 /nfs/dbraw/zinc/02/78/30/169027830.db2.gz ONNIFDMRZCMQQM-UHFFFAOYSA-N -1 3 148.165 0.867 50 0 in-vivo ACAAHM Cn1/c(=N/N)sc2cc([O-])ccc21 13162078 169028238 /nfs/dbraw/zinc/02/82/38/169028238.db2.gz OHHOZXUDUWERHN-NTMALXAHSA-N -1 3 195.247 0.720 50 0 ACAAHM Cn1c(=O)c(N)c([O-])c2ccccc21 100294921 169030053 /nfs/dbraw/zinc/03/00/53/169030053.db2.gz YSMMFPKGQYGDPI-UHFFFAOYSA-N -1 3 190.202 0.826 50 0 ACAAHM Cn1c(=S)[n-]c2c(ncn2C)c1=O 5626188 169030699 /nfs/dbraw/zinc/03/06/99/169030699.db2.gz UOJNIANRORLHJT-UHFFFAOYSA-N -1 3 196.235 0.330 50 0 biogenic ACAAHM Cn1c(N)nc2cc(C(=O)[O-])ccc21 75843686 169032425 /nfs/dbraw/zinc/03/24/25/169032425.db2.gz GEOAVGNNHULOSU-UHFFFAOYSA-N -1 3 191.190 0.854 50 0 ACAAHM Cn1c(=O)cc(Cl)[n-]c1=O 18272301 169035317 /nfs/dbraw/zinc/03/53/17/169035317.db2.gz SGLXGFAZAARYJY-UHFFFAOYSA-N -1 3 160.560 0.139 50 0 in-vitro ACAAHM Cn1cc(C(F)(F)F)c(=O)[n-]c1=O 39368643 169036408 /nfs/dbraw/zinc/03/64/08/169036408.db2.gz ZFUWFGIRLONWAI-UHFFFAOYSA-N -1 3 194.112 0.092 50 0 ACAAHM Cn1cnc2ccc([O-])cc2c1=O 85223733 169057632 /nfs/dbraw/zinc/05/76/32/169057632.db2.gz IAARRMOBNGVINM-UHFFFAOYSA-N -1 3 176.175 0.639 50 0 in-vitro ACAAHM Cn1cnnc1-c1cncc([O-])c1 83255090 169058232 /nfs/dbraw/zinc/05/82/32/169058232.db2.gz WUVLSKQTGPFHFL-UHFFFAOYSA-N -1 3 176.179 0.583 50 0 in-vitro ACAAHM Cn1[n-]c(=O)c2ccccc2c1=O 8931695 169062661 /nfs/dbraw/zinc/06/26/61/169062661.db2.gz RDVYNYHUUGFVQN-UHFFFAOYSA-N -1 3 176.175 0.639 50 0 in-vitro ACAAHM Cn1ncc2c(=O)[nH]c(=S)[n-]c21 8602541 169064808 /nfs/dbraw/zinc/06/48/08/169064808.db2.gz GOABGLOSTBYANY-UHFFFAOYSA-N -1 3 182.208 0.319 50 0 ACAAHM Cn1ncc2c(=N[O-])nc[nH]c21 4038440 169065608 /nfs/dbraw/zinc/06/56/08/169065608.db2.gz SYXCCEBHPKLNCU-UHFFFAOYSA-N -1 3 165.156 0.164 50 0 ACAAHM Cn1nnc(-c2ccccc2[O-])n1 39223431 169067172 /nfs/dbraw/zinc/06/71/72/169067172.db2.gz KQCXXNIYQNTXDC-UHFFFAOYSA-N -1 3 176.179 0.583 50 0 ACAAHM Cn1nnc([N-]C(=O)c2ccco2)n1 530673 169067653 /nfs/dbraw/zinc/06/76/53/169067653.db2.gz FGWBJRRPKFSJQI-UHFFFAOYSA-N -1 3 193.166 0.055 50 0 ACAAHM Cn1nnc(-c2ccc([O-])cc2)n1 20120436 169067890 /nfs/dbraw/zinc/06/78/90/169067890.db2.gz DHVYVFDSGOTDPA-UHFFFAOYSA-N -1 3 176.179 0.583 50 0 ACAAHM Fc1ncnc2[n-]cnc12 6090911 169090075 /nfs/dbraw/zinc/09/00/75/169090075.db2.gz LGQVOKWMIRXXDM-UHFFFAOYSA-N -1 3 138.105 0.492 50 0 ACAAHM Fc1ncc[n-]1 32231223 169090473 /nfs/dbraw/zinc/09/04/73/169090473.db2.gz LNFZAUNJFRYZLE-UHFFFAOYSA-N -1 3 86.069 0.549 50 0 in-vitro ACAAHM N=C(N)c1cc(C(=O)[O-])ccn1 95883927 169138992 /nfs/dbraw/zinc/13/89/92/169138992.db2.gz LWIGCXBKYOPQID-UHFFFAOYSA-N -1 3 165.152 0.064 50 0 in-vitro ACAAHM N=C(N)c1c([O-])cccc1F 83119895 169140042 /nfs/dbraw/zinc/14/00/42/169140042.db2.gz BVEZKUUQSMLOKA-UHFFFAOYSA-N -1 3 154.144 0.815 50 0 ACAAHM NC(=O)COC(=O)c1ccc([O-])cc1 3313973 169153686 /nfs/dbraw/zinc/15/36/86/169153686.db2.gz JJXWJUBBEPVPEI-UHFFFAOYSA-N -1 3 195.174 0.034 50 0 ACAAHM NC(=O)Cc1[nH][n-]c2cc(=O)ccc1-2 86033116 169154446 /nfs/dbraw/zinc/15/44/46/169154446.db2.gz HGIKPQRTDLIXQD-UHFFFAOYSA-N -1 3 191.190 0.296 50 0 ACAAHM NC(=O)c1c([O-])cccc1O 156650 169163434 /nfs/dbraw/zinc/16/34/34/169163434.db2.gz WFIWHFWPQQSJDD-UHFFFAOYSA-N -1 3 153.137 0.197 50 0 in-vitro ACAAHM NC(=O)c1c[n-]c2ccccc2c1=O 8691828 169163814 /nfs/dbraw/zinc/16/38/14/169163814.db2.gz CVAWACBLSANHSQ-UHFFFAOYSA-N -1 3 188.186 0.627 50 0 in-vitro ACAAHM NCC(=O)c1ccc([O-])cc1 33821320 169176364 /nfs/dbraw/zinc/17/63/64/169176364.db2.gz MLKZSLFDXAYSHO-UHFFFAOYSA-N -1 3 151.165 0.534 50 0 in-vitro ACAAHM NCc1cc(C(=O)[O-])ccn1 14982108 169218581 /nfs/dbraw/zinc/21/85/81/169218581.db2.gz QDUKOZRLAGHGOF-UHFFFAOYSA-N -1 3 152.153 0.239 50 0 in-vitro ACAAHM NCc1cc(C(=O)[O-])ccc1F 44250040 169218743 /nfs/dbraw/zinc/21/87/43/169218743.db2.gz MXJDSJQIURHDJR-UHFFFAOYSA-N -1 3 169.155 0.983 50 0 in-vitro ACAAHM NCc1ccc(C(=O)[O-])s1 16942541 169221695 /nfs/dbraw/zinc/22/16/95/169221695.db2.gz VHWSFLJKPUEMJW-UHFFFAOYSA-N -1 3 157.194 0.905 50 0 in-vitro ACAAHM NCc1ccc(C(=O)[O-])nc1 39057595 169222075 /nfs/dbraw/zinc/22/20/75/169222075.db2.gz VGLKYVZUHILZIE-UHFFFAOYSA-N -1 3 152.153 0.239 50 0 ACAAHM NCc1ccc(C(=O)[O-])cn1 16696875 169222569 /nfs/dbraw/zinc/22/25/69/169222569.db2.gz KKVJAULLCCGPBX-UHFFFAOYSA-N -1 3 152.153 0.239 50 0 in-vitro ACAAHM NCc1ccccc1OCC(=O)[O-] 30834317 169224197 /nfs/dbraw/zinc/22/41/97/169224197.db2.gz LRVPYSFDDOPEAR-UHFFFAOYSA-N -1 3 181.191 0.609 50 0 ACAAHM NCc1cccc(C(=O)[O-])n1 35269649 169224262 /nfs/dbraw/zinc/22/42/62/169224262.db2.gz KKWKBQBRQWNTPN-UHFFFAOYSA-N -1 3 152.153 0.239 50 0 ACAAHM NCc1cn2cccc([O-])c2n1 36222613 169226052 /nfs/dbraw/zinc/22/60/52/169226052.db2.gz BLXYZRWRVMZKKB-UHFFFAOYSA-N -1 3 163.180 0.499 50 0 ACAAHM NCc1ccoc1C(=O)[O-] 111452 169226102 /nfs/dbraw/zinc/22/61/02/169226102.db2.gz BJDBDPLJQFTEKJ-UHFFFAOYSA-N -1 3 141.126 0.437 50 0 ACAAHM NCc1csc(C(=O)[O-])c1 16942575 169228847 /nfs/dbraw/zinc/22/88/47/169228847.db2.gz ZUHVEDYYGGNJGL-UHFFFAOYSA-N -1 3 157.194 0.905 50 0 ACAAHM NCc1n[n-]c(=S)s1 24698043 169232886 /nfs/dbraw/zinc/23/28/86/169232886.db2.gz HFGPZGOMQYYUSN-UHFFFAOYSA-N -1 3 147.228 0.286 50 0 ACAAHM N[N-]C(=S)C(=O)Nc1ccccc1 4753482 169235769 /nfs/dbraw/zinc/23/57/69/169235769.db2.gz LJQWFQRTEDTAFD-UHFFFAOYSA-N -1 3 195.247 0.416 50 0 ACAAHM NNc1cc(C(=O)[O-])ccn1 16124569 169237504 /nfs/dbraw/zinc/23/75/04/169237504.db2.gz PWRFHRBNLUGPHN-UHFFFAOYSA-N -1 3 153.141 0.065 50 0 ACAAHM NN=c1[n-]c(Cl)ncc1F 75772050 169238481 /nfs/dbraw/zinc/23/84/81/169238481.db2.gz IMVXJKCVBDUKOZ-UHFFFAOYSA-N -1 3 162.555 0.555 50 0 in-vitro ACAAHM NN=c1nc(Cl)[n-]cc1F 75772050 169238482 /nfs/dbraw/zinc/23/84/82/169238482.db2.gz IMVXJKCVBDUKOZ-UHFFFAOYSA-N -1 3 162.555 0.555 50 0 in-vitro ACAAHM NN=c1nc(Cl)[n-]c2[nH]cnc12 4411049 169238542 /nfs/dbraw/zinc/23/85/42/169238542.db2.gz QCFNQRYMMJROEN-UHFFFAOYSA-N -1 3 184.590 0.292 50 0 ACAAHM NN=c1ncc(Cl)c[n-]1 26441083 169238969 /nfs/dbraw/zinc/23/89/69/169238969.db2.gz WUDNSGDMTFEQIF-UHFFFAOYSA-N -1 3 144.565 0.416 50 0 in-vitro ACAAHM NN=c1ncc(Br)c[n-]1 1495002 169239092 /nfs/dbraw/zinc/23/90/92/169239092.db2.gz JUOYVELUZXXEGE-UHFFFAOYSA-N -1 3 189.016 0.525 50 0 in-vitro ACAAHM NN=c1nccc(C(F)(F)F)[n-]1 1081192 169239686 /nfs/dbraw/zinc/23/96/86/169239686.db2.gz XQCAINVUBSAUBJ-UHFFFAOYSA-N -1 3 178.117 0.781 50 0 in-vitro ACAAHM NS(=O)(=O)c1cccc([O-])c1 32296855 169240735 /nfs/dbraw/zinc/24/07/35/169240735.db2.gz OQPPWRYNXRWUAQ-UHFFFAOYSA-N -1 3 173.193 0.040 50 0 in-vitro ACAAHM NS(=O)(=O)c1ccc([O-])cc1 334835 169240818 /nfs/dbraw/zinc/24/08/18/169240818.db2.gz DIRCLGLKRZLKHG-UHFFFAOYSA-N -1 3 173.193 0.040 50 0 ACAAHM N[C@@H](C(=O)[O-])c1ccc(F)cc1 388692 169241531 /nfs/dbraw/zinc/24/15/31/169241531.db2.gz JKFYKCYQEWQPTM-SSDOTTSWSA-N -1 3 169.155 0.910 50 0 in-vitro ACAAHM N[C@@H](C(=O)[O-])[C@H](O)c1cccs1 1702614 169241567 /nfs/dbraw/zinc/24/15/67/169241567.db2.gz GNUCLSFLDHLOBV-PHDIDXHHSA-N -1 3 187.220 0.193 50 0 in-vitro ACAAHM N[C@@H](C(=O)[O-])[C@H](O)Cc1ccccc1 34511071 169241596 /nfs/dbraw/zinc/24/15/96/169241596.db2.gz CMGJFSCKGIKDJV-RKDXNWHRSA-N -1 3 195.218 0.002 50 0 in-vitro ACAAHM N[C@@H](C(=O)[O-])[C@@H](O)Cc1ccccc1 76636337 169241746 /nfs/dbraw/zinc/24/17/46/169241746.db2.gz CMGJFSCKGIKDJV-DTWKUNHWSA-N -1 3 195.218 0.002 50 0 in-vitro ACAAHM N[C@@H](C(=O)[O-])c1cccc(O)c1 3870308 169241823 /nfs/dbraw/zinc/24/18/23/169241823.db2.gz DQLYTFPAEVJTFM-SSDOTTSWSA-N -1 3 167.164 0.477 50 0 biogenic,in-vitro ACAAHM N[C@@H](C(=O)[O-])c1ccc(O)cc1 157101 169241883 /nfs/dbraw/zinc/24/18/83/169241883.db2.gz LJCWONGJFPCTTL-SSDOTTSWSA-N -1 3 167.164 0.477 50 0 biogenic,in-vivo ACAAHM N[C@@H](C(=O)[O-])c1cccs1 155405 169241891 /nfs/dbraw/zinc/24/18/91/169241891.db2.gz XLMSKXASROPJNG-RXMQYKEDSA-N -1 3 157.194 0.833 50 0 biogenic,in-vivo ACAAHM N[C@@H](C(=O)[O-])C1=CCC=CC1 4262033 169241898 /nfs/dbraw/zinc/24/18/98/169241898.db2.gz JBJJTCGQCRGNOL-SSDOTTSWSA-N -1 3 153.181 0.675 50 0 in-vitro ACAAHM N[C@@H](C(=O)[O-])[C@@H](O)c1cccs1 1702613 169241930 /nfs/dbraw/zinc/24/19/30/169241930.db2.gz GNUCLSFLDHLOBV-RITPCOANSA-N -1 3 187.220 0.193 50 0 in-vitro ACAAHM N[C@@H](C(=O)[O-])c1cccc(F)c1 4204145 169242061 /nfs/dbraw/zinc/24/20/61/169242061.db2.gz LVYBCZIDQKJNFP-SSDOTTSWSA-N -1 3 169.155 0.910 50 0 biogenic,in-vitro ACAAHM N[C@@H](C(=O)[O-])c1ccc2c(c1)OCO2 3676821 169242153 /nfs/dbraw/zinc/24/21/53/169242153.db2.gz VFERSVITJKMHLM-MRVPVSSYSA-N -1 3 195.174 0.500 50 0 in-vitro ACAAHM N[C@@H](C(=O)[O-])c1ccc(CO)cc1 1567265 169242205 /nfs/dbraw/zinc/24/22/05/169242205.db2.gz IVQDNDSBHMVGLM-MRVPVSSYSA-N -1 3 181.191 0.263 50 0 ACAAHM N[C@@H](C(=O)[O-])c1cccnc1 4204132 169242262 /nfs/dbraw/zinc/24/22/62/169242262.db2.gz WJKDJKGHCRHSLB-ZCFIWIBFSA-N -1 3 152.153 0.166 50 0 biogenic,in-vitro ACAAHM N[C@@H](C(=O)[O-])c1ccsc1 5274027 169242273 /nfs/dbraw/zinc/24/22/73/169242273.db2.gz BVGBBSAQOQTNGF-RXMQYKEDSA-N -1 3 157.194 0.833 50 0 in-vitro ACAAHM N[C@@H](C(=O)[O-])[C@@H](O)c1ccccc1 34163 169242380 /nfs/dbraw/zinc/24/23/80/169242380.db2.gz VHVGNTVUSQUXPS-SFYZADRCSA-N -1 3 181.191 0.132 50 0 biogenic,in-vitro ACAAHM N[C@@H](C(=O)[O-])c1ccccc1 154476 169242481 /nfs/dbraw/zinc/24/24/81/169242481.db2.gz ZGUNAGUHMKGQNY-SSDOTTSWSA-N -1 3 151.165 0.771 50 0 endogenous,in-man ACAAHM N[C@@H](C(=O)[O-])c1ccccc1F 388690 169242513 /nfs/dbraw/zinc/24/25/13/169242513.db2.gz CGNMJIBUVDGMIY-SSDOTTSWSA-N -1 3 169.155 0.910 50 0 biogenic,in-vivo ACAAHM N[C@@H](C(=O)[O-])[C@H](O)c1ccccc1 34164 169242533 /nfs/dbraw/zinc/24/25/33/169242533.db2.gz VHVGNTVUSQUXPS-HTQZYQBOSA-N -1 3 181.191 0.132 50 0 biogenic,in-vitro ACAAHM N[C@@H](CC(=O)[O-])c1ccco1 4240798 169243160 /nfs/dbraw/zinc/24/31/60/169243160.db2.gz YIKVKIOGYSPIMP-YFKPBYRVSA-N -1 3 155.153 0.754 50 0 in-vitro ACAAHM N[C@@H](CC(=O)[O-])c1nccs1 13357766 169243345 /nfs/dbraw/zinc/24/33/45/169243345.db2.gz RYXFYJOVBFTPTP-BYPYZUCNSA-N -1 3 172.209 0.618 50 0 in-vitro ACAAHM N[C@@H](CC(=O)c1cccs1)C(=O)[O-] 5997537 169243421 /nfs/dbraw/zinc/24/34/21/169243421.db2.gz XUGCZDJCOYYMLB-YFKPBYRVSA-N -1 3 199.231 0.733 50 0 biogenic,in-vitro ACAAHM N[C@@H](CC(=O)[O-])c1ccccn1 19427408 169243482 /nfs/dbraw/zinc/24/34/82/169243482.db2.gz WCLGSNNEAOFFCL-LURJTMIESA-N -1 3 166.180 0.556 50 0 in-vitro ACAAHM N[C@@H](CC(=O)c1ccccc1)C(=O)[O-] 19523 169243759 /nfs/dbraw/zinc/24/37/59/169243759.db2.gz QXRCVKLRAOSZCP-QMMMGPOBSA-N -1 3 193.202 0.671 50 0 in-vitro ACAAHM N[C@@H](COCc1ccccc1)C(=O)[O-] 86010 169246162 /nfs/dbraw/zinc/24/61/62/169246162.db2.gz IDGQXGPQOGUGIX-VIFPVBQESA-N -1 3 195.218 0.615 50 0 biogenic,in-vitro ACAAHM N[C@@H](Cc1ccccc1)NCC(=O)[O-] 19321203 169247327 /nfs/dbraw/zinc/24/73/27/169247327.db2.gz PBNAAOPKJMECGG-SECBINFHSA-N -1 3 194.234 0.188 50 0 ACAAHM [NH3+][C@@H](Cc1ccc([O-])c(F)c1)C(=O)[O-] 119457 169248399 /nfs/dbraw/zinc/24/83/99/169248399.db2.gz VIIAUOZUUGXERI-ZETCQYMHSA-N -1 3 199.181 0.486 50 0 in-vivo ACAAHM [NH3+][C@@H](Cc1ccc([O-])cc1F)C(=O)[O-] 2539793 169248608 /nfs/dbraw/zinc/24/86/08/169248608.db2.gz WEJIXBMNLWITCR-QMMMGPOBSA-N -1 3 199.181 0.486 50 0 ACAAHM N[C@@H](c1ccccc1F)[C@H](O)C(=O)[O-] 8700583 169248972 /nfs/dbraw/zinc/24/89/72/169248972.db2.gz UVPUCKXUPWNMOE-YUMQZZPRSA-N -1 3 199.181 0.271 50 0 ACAAHM N[C@@H](c1cccc(F)c1)[C@H](O)C(=O)[O-] 40710627 169249665 /nfs/dbraw/zinc/24/96/65/169249665.db2.gz XVPSWGNJNOSORO-YUMQZZPRSA-N -1 3 199.181 0.271 50 0 ACAAHM N[C@@]1(C(=O)[O-])CCOc2ccccc21 3677090 169260668 /nfs/dbraw/zinc/26/06/68/169260668.db2.gz FZXIFTMHVUISOO-JTQLQIEISA-N -1 3 193.202 0.708 50 0 biogenic,in-vitro ACAAHM N[C@@]1(C(=O)[O-])CCc2ccccc21 1665170 169260857 /nfs/dbraw/zinc/26/08/57/169260857.db2.gz HTTPGMNPPMMMOP-JTQLQIEISA-N -1 3 177.203 0.871 50 0 biogenic,in-vitro ACAAHM N[C@@]1(C(=O)[O-])COc2ccccc2C1 82891978 169261277 /nfs/dbraw/zinc/26/12/77/169261277.db2.gz LUPYOBMQIAPLHC-SNVBAGLBSA-N -1 3 193.202 0.404 50 0 in-vitro ACAAHM N[C@H](C(=O)[O-])[C@@H](O)c1cccs1 1702611 169261796 /nfs/dbraw/zinc/26/17/96/169261796.db2.gz GNUCLSFLDHLOBV-WDSKDSINSA-N -1 3 187.220 0.193 50 0 in-vitro ACAAHM N[C@H](C(=O)[O-])c1ccc(O)cc1 6667724 169261847 /nfs/dbraw/zinc/26/18/47/169261847.db2.gz LJCWONGJFPCTTL-ZETCQYMHSA-N -1 3 167.164 0.477 50 0 endogenous,in-man ACAAHM N[C@H](C(=O)[O-])c1ccc(CO)cc1 6512344 169261945 /nfs/dbraw/zinc/26/19/45/169261945.db2.gz IVQDNDSBHMVGLM-QMMMGPOBSA-N -1 3 181.191 0.263 50 0 ACAAHM N[C@H](C(=O)[O-])[C@H](O)c1ccccc1 34162 169261949 /nfs/dbraw/zinc/26/19/49/169261949.db2.gz VHVGNTVUSQUXPS-JGVFFNPUSA-N -1 3 181.191 0.132 50 0 endogenous,in-man ACAAHM N[C@H](C(=O)[O-])c1cccc(O)c1 2568216 169262000 /nfs/dbraw/zinc/26/20/00/169262000.db2.gz DQLYTFPAEVJTFM-ZETCQYMHSA-N -1 3 167.164 0.477 50 0 biogenic,in-vitro ACAAHM N[C@H](C(=O)[O-])[C@H](O)Cc1ccccc1 38812054 169262102 /nfs/dbraw/zinc/26/21/02/169262102.db2.gz CMGJFSCKGIKDJV-BDAKNGLRSA-N -1 3 195.218 0.002 50 0 in-vitro ACAAHM N[C@H](C(=O)[O-])[C@@H](O)Cc1ccccc1 76636334 169262206 /nfs/dbraw/zinc/26/22/06/169262206.db2.gz CMGJFSCKGIKDJV-IUCAKERBSA-N -1 3 195.218 0.002 50 0 in-vitro ACAAHM N[C@H](C(=O)[O-])c1ccc2c(c1)OCO2 2570797 169262283 /nfs/dbraw/zinc/26/22/83/169262283.db2.gz VFERSVITJKMHLM-QMMMGPOBSA-N -1 3 195.174 0.500 50 0 in-vitro ACAAHM N[C@H](C(=O)[O-])c1ccc(F)cc1 388691 169262687 /nfs/dbraw/zinc/26/26/87/169262687.db2.gz JKFYKCYQEWQPTM-ZETCQYMHSA-N -1 3 169.155 0.910 50 0 in-vitro ACAAHM N[C@H](C(=O)[O-])[C@@H](O)c1ccccc1 34161 169262702 /nfs/dbraw/zinc/26/27/02/169262702.db2.gz VHVGNTVUSQUXPS-YUMQZZPRSA-N -1 3 181.191 0.132 50 0 endogenous,in-man ACAAHM N[C@H](C(=O)[O-])c1cccc(F)c1 4202372 169262924 /nfs/dbraw/zinc/26/29/24/169262924.db2.gz LVYBCZIDQKJNFP-ZETCQYMHSA-N -1 3 169.155 0.910 50 0 biogenic,in-vitro ACAAHM N[C@H](C(=O)[O-])[C@H](O)c1cccs1 1702612 169263037 /nfs/dbraw/zinc/26/30/37/169263037.db2.gz GNUCLSFLDHLOBV-NTSWFWBYSA-N -1 3 187.220 0.193 50 0 in-vitro ACAAHM N[C@H](CC(=O)[O-])c1ccccn1 19427410 169263400 /nfs/dbraw/zinc/26/34/00/169263400.db2.gz WCLGSNNEAOFFCL-ZCFIWIBFSA-N -1 3 166.180 0.556 50 0 in-vitro ACAAHM N[C@H](C(=O)[O-])c1ccsc1 5274028 169263483 /nfs/dbraw/zinc/26/34/83/169263483.db2.gz BVGBBSAQOQTNGF-YFKPBYRVSA-N -1 3 157.194 0.833 50 0 in-vitro ACAAHM N[C@H](CC(=O)[O-])c1ccco1 4240807 169263513 /nfs/dbraw/zinc/26/35/13/169263513.db2.gz YIKVKIOGYSPIMP-RXMQYKEDSA-N -1 3 155.153 0.754 50 0 in-vitro ACAAHM N[C@H](C(=O)[O-])c1ccccc1F 388689 169263820 /nfs/dbraw/zinc/26/38/20/169263820.db2.gz CGNMJIBUVDGMIY-ZETCQYMHSA-N -1 3 169.155 0.910 50 0 biogenic,in-vivo ACAAHM N[C@H](C(=O)[O-])c1cccnc1 4202359 169263861 /nfs/dbraw/zinc/26/38/61/169263861.db2.gz WJKDJKGHCRHSLB-LURJTMIESA-N -1 3 152.153 0.166 50 0 biogenic,in-vitro ACAAHM N[C@H](CC(=O)c1cccs1)C(=O)[O-] 5997539 169264024 /nfs/dbraw/zinc/26/40/24/169264024.db2.gz XUGCZDJCOYYMLB-RXMQYKEDSA-N -1 3 199.231 0.733 50 0 biogenic,in-vitro ACAAHM N[C@H](C(=O)[O-])c1ccccc1 154475 169264039 /nfs/dbraw/zinc/26/40/39/169264039.db2.gz ZGUNAGUHMKGQNY-ZETCQYMHSA-N -1 3 151.165 0.771 50 0 endogenous,in-man ACAAHM N[C@H](CC(=O)[O-])c1nccs1 13357763 169264110 /nfs/dbraw/zinc/26/41/10/169264110.db2.gz RYXFYJOVBFTPTP-SCSAIBSYSA-N -1 3 172.209 0.618 50 0 in-vitro ACAAHM N[C@H](C(=O)[O-])c1cccs1 155404 169264316 /nfs/dbraw/zinc/26/43/16/169264316.db2.gz XLMSKXASROPJNG-YFKPBYRVSA-N -1 3 157.194 0.833 50 0 biogenic,in-vivo ACAAHM N[C@H](CC(=O)c1ccccc1)C(=O)[O-] 399834 169264388 /nfs/dbraw/zinc/26/43/88/169264388.db2.gz QXRCVKLRAOSZCP-MRVPVSSYSA-N -1 3 193.202 0.671 50 0 in-vitro ACAAHM N[C@H](COCc1ccccc1)C(=O)[O-] 396506 169267839 /nfs/dbraw/zinc/26/78/39/169267839.db2.gz IDGQXGPQOGUGIX-SECBINFHSA-N -1 3 195.218 0.615 50 0 biogenic,in-vitro ACAAHM N[C@H](Cc1ccccc1)NCC(=O)[O-] 19318798 169267986 /nfs/dbraw/zinc/26/79/86/169267986.db2.gz PBNAAOPKJMECGG-VIFPVBQESA-N -1 3 194.234 0.188 50 0 ACAAHM N[C@H](Cc1c[nH]c(=S)[nH]1)C(=O)[O-] 3650177 169268652 /nfs/dbraw/zinc/26/86/52/169268652.db2.gz FVNKWWBXNSNIAR-SCSAIBSYSA-N -1 3 187.224 0.027 50 0 ACAAHM [NH3+][C@H](Cc1ccc([O-])c(F)c1)C(=O)[O-] 119461 169268674 /nfs/dbraw/zinc/26/86/74/169268674.db2.gz VIIAUOZUUGXERI-SSDOTTSWSA-N -1 3 199.181 0.486 50 0 in-vitro ACAAHM [NH3+][C@H](Cc1ccc([O-])cc1F)C(=O)[O-] 1610861 169268695 /nfs/dbraw/zinc/26/86/95/169268695.db2.gz WEJIXBMNLWITCR-MRVPVSSYSA-N -1 3 199.181 0.486 50 0 ACAAHM N[C@H](c1cccc(F)c1)[C@@H](O)C(=O)[O-] 8700589 169270162 /nfs/dbraw/zinc/27/01/62/169270162.db2.gz XVPSWGNJNOSORO-HTQZYQBOSA-N -1 3 199.181 0.271 50 0 ACAAHM N[C@H](c1ccccc1F)[C@@H](O)C(=O)[O-] 8700586 169270355 /nfs/dbraw/zinc/27/03/55/169270355.db2.gz UVPUCKXUPWNMOE-HTQZYQBOSA-N -1 3 199.181 0.271 50 0 ACAAHM N[C@]1(C(=O)[O-])COc2ccccc2C1 82891979 169280971 /nfs/dbraw/zinc/28/09/71/169280971.db2.gz LUPYOBMQIAPLHC-JTQLQIEISA-N -1 3 193.202 0.404 50 0 in-vitro ACAAHM N[C@]1(C(=O)[O-])CCc2ccccc21 2048391 169281508 /nfs/dbraw/zinc/28/15/08/169281508.db2.gz HTTPGMNPPMMMOP-SNVBAGLBSA-N -1 3 177.203 0.871 50 0 biogenic,in-vitro ACAAHM N[C@]1(C(=O)[O-])CCOc2ccccc21 3677089 169281806 /nfs/dbraw/zinc/28/18/06/169281806.db2.gz FZXIFTMHVUISOO-SNVBAGLBSA-N -1 3 193.202 0.708 50 0 biogenic,in-vitro ACAAHM Nc1cc(=O)[n-]c(=S)[nH]1 17989085 169283687 /nfs/dbraw/zinc/28/36/87/169283687.db2.gz YFYYRKDBDBILSD-UHFFFAOYSA-N -1 3 143.171 0.015 50 0 in-vitro ACAAHM Nc1cc(=O)[n-]c(C2CC2)n1 20594175 169283850 /nfs/dbraw/zinc/28/38/50/169283850.db2.gz XTZHLWBCKCRMEN-UHFFFAOYSA-N -1 3 151.169 0.230 50 0 in-vitro ACAAHM Nc1cc(=O)[n-]c(C2(N)CCCC2)n1 71859357 169283877 /nfs/dbraw/zinc/28/38/77/169283877.db2.gz XJQHOKYYDLMVTI-UHFFFAOYSA-N -1 3 194.238 0.080 50 0 ACAAHM Nc1cc(-c2nnn[n-]2)ccc1F 2491521 169284609 /nfs/dbraw/zinc/28/46/09/169284609.db2.gz SPFBMNKRQFPDGH-UHFFFAOYSA-N -1 3 179.158 0.588 50 0 ACAAHM Nc1cc(-c2nn[n-]n2)ccc1F 2491521 169284610 /nfs/dbraw/zinc/28/46/10/169284610.db2.gz SPFBMNKRQFPDGH-UHFFFAOYSA-N -1 3 179.158 0.588 50 0 ACAAHM Nc1cc(C(=O)[O-])cc2[nH]cnc12 1304658 169285341 /nfs/dbraw/zinc/28/53/41/169285341.db2.gz QXAFLDMPFNNKQZ-UHFFFAOYSA-N -1 3 177.163 0.843 50 0 ACAAHM Nc1cc(Cl)n[n-]c1=O 30678129 169286566 /nfs/dbraw/zinc/28/65/66/169286566.db2.gz YCDHHCBUUAGKAL-UHFFFAOYSA-N -1 3 145.549 0.006 50 0 in-vitro ACAAHM Nc1cc(F)[n-]c(=O)c1 27092921 169286570 /nfs/dbraw/zinc/28/65/70/169286570.db2.gz JXVOJRFIZVMYKD-UHFFFAOYSA-N -1 3 128.106 0.096 50 0 in-vitro ACAAHM Nc1cc([O-])cc2n[nH]cc12 14983074 169287088 /nfs/dbraw/zinc/28/70/88/169287088.db2.gz QIKPXCHEVOFCJM-UHFFFAOYSA-N -1 3 149.153 0.851 50 0 ACAAHM Nc1ccc(=O)[n-]c1Cl 90225814 169289982 /nfs/dbraw/zinc/28/99/82/169289982.db2.gz PWSZBXLJPSKYRS-UHFFFAOYSA-N -1 3 144.561 0.611 50 0 in-vitro ACAAHM Nc1ccc([C@H](N)C(=O)[O-])cc1 39058546 169293635 /nfs/dbraw/zinc/29/36/35/169293635.db2.gz OOASNXLDNAKYSG-ZETCQYMHSA-N -1 3 166.180 0.353 50 0 ACAAHM Nc1ccc([C@@H]2NC(=O)[N-]C2=O)cc1 166726517 169293921 /nfs/dbraw/zinc/29/39/21/169293921.db2.gz MFHKSNGMTRHCHM-ZETCQYMHSA-N -1 3 191.190 0.149 50 0 ACAAHM Nc1ccc([C@H]2NC(=O)[N-]C2=O)cc1 166726616 169293955 /nfs/dbraw/zinc/29/39/55/169293955.db2.gz MFHKSNGMTRHCHM-SSDOTTSWSA-N -1 3 191.190 0.149 50 0 ACAAHM Nc1ccc([S-])cn1 1296740 169294060 /nfs/dbraw/zinc/29/40/60/169294060.db2.gz GGEMAVZZEFLRIU-UHFFFAOYSA-N -1 3 126.184 0.953 50 0 ACAAHM Nc1ccc([C@@H](N)C(=O)[O-])cc1 39058547 169294118 /nfs/dbraw/zinc/29/41/18/169294118.db2.gz OOASNXLDNAKYSG-SSDOTTSWSA-N -1 3 166.180 0.353 50 0 ACAAHM Nc1ccc2occ([O-])c2c1 65336726 169294262 /nfs/dbraw/zinc/29/42/62/169294262.db2.gz HRIKKYVARILYMF-UHFFFAOYSA-N -1 3 149.149 0.844 50 0 ACAAHM Nc1ccc2c(c1)C(=O)[N-]C2=O 52615 169295062 /nfs/dbraw/zinc/29/50/62/169295062.db2.gz PXRKCOCTEMYUEG-UHFFFAOYSA-N -1 3 162.148 0.152 50 0 in-vitro ACAAHM Nc1cccc([C@@H](N)C(=O)[O-])c1 39392440 169296582 /nfs/dbraw/zinc/29/65/82/169296582.db2.gz UCGZNHXYVJOCMV-SSDOTTSWSA-N -1 3 166.180 0.353 50 0 ACAAHM Nc1cccc2c(=O)[n-][nH]c(=O)c12 12405253 169297324 /nfs/dbraw/zinc/29/73/24/169297324.db2.gz HWYHZTIRURJOHG-UHFFFAOYSA-N -1 3 177.163 0.211 50 0 world ACAAHM Nc1cccc2c1C(=O)[N-]C2=O 66148 169297666 /nfs/dbraw/zinc/29/76/66/169297666.db2.gz GQBONCZDJQXPLV-UHFFFAOYSA-N -1 3 162.148 0.152 50 0 ACAAHM Nc1cccc2c1[N-]C(=O)C2=O 66338871 169297971 /nfs/dbraw/zinc/29/79/71/169297971.db2.gz ONBJXCOZDZRPQB-UHFFFAOYSA-N -1 3 162.148 0.404 50 0 ACAAHM Nc1cccc([C@H](N)C(=O)[O-])c1 39058542 169298045 /nfs/dbraw/zinc/29/80/45/169298045.db2.gz UCGZNHXYVJOCMV-ZETCQYMHSA-N -1 3 166.180 0.353 50 0 ACAAHM Nc1ccn[n-]c1=S 39367828 169299567 /nfs/dbraw/zinc/29/95/67/169299567.db2.gz FDCZVJDFLHNMPU-UHFFFAOYSA-N -1 3 127.172 0.721 50 0 ACAAHM Nc1ccncc1/C=C/C(=O)[O-] 12359552 169300324 /nfs/dbraw/zinc/30/03/24/169300324.db2.gz DVXPOYXSNKWPOE-OWOJBTEDSA-N -1 3 164.164 0.762 50 0 ACAAHM Nc1ccncc1CC(=O)[O-] 69941359 169300565 /nfs/dbraw/zinc/30/05/65/169300565.db2.gz SRQDNHUPZXMOOA-UHFFFAOYSA-N -1 3 152.153 0.291 50 0 ACAAHM Nc1ccncc1C(=O)[O-] 333065 169300893 /nfs/dbraw/zinc/30/08/93/169300893.db2.gz IASBMUIXBJNMDW-UHFFFAOYSA-N -1 3 138.126 0.362 50 0 in-vitro ACAAHM Nc1cncc([O-])c1 14982076 169302762 /nfs/dbraw/zinc/30/27/62/169302762.db2.gz YZSGZMGPVYECOU-UHFFFAOYSA-N -1 3 110.116 0.369 50 0 in-vitro ACAAHM Nc1nc(C2CC2)cc(=O)[n-]1 71003407 169304438 /nfs/dbraw/zinc/30/44/38/169304438.db2.gz KGEQZBGKOFFIAI-UHFFFAOYSA-N -1 3 151.169 0.230 50 0 ACAAHM Nc1n[nH]c(-c2cncc([O-])c2)n1 72324012 169304444 /nfs/dbraw/zinc/30/44/44/169304444.db2.gz TXAQRXVUNQHUBZ-UHFFFAOYSA-N -1 3 177.167 0.155 50 0 ACAAHM Nc1nc(=O)[n-]cc1Br 967468 169304604 /nfs/dbraw/zinc/30/46/04/169304604.db2.gz QFVKLKDEXOWFSL-UHFFFAOYSA-N -1 3 190.000 0.115 50 0 in-vitro ACAAHM Nc1nc(=S)[n-]cc1F 34065193 169304750 /nfs/dbraw/zinc/30/47/50/169304750.db2.gz ZLHTUSVBAALDNW-UHFFFAOYSA-N -1 3 145.162 0.860 50 0 ACAAHM Nc1n[nH]c(-c2ccc(O)cc2[O-])n1 72324006 169304791 /nfs/dbraw/zinc/30/47/91/169304791.db2.gz KSMQABALHLYQMU-UHFFFAOYSA-N -1 3 192.178 0.465 50 0 ACAAHM Nc1nc(C(F)(F)F)cc(=O)[n-]1 5176406 169304838 /nfs/dbraw/zinc/30/48/38/169304838.db2.gz ZEPSVMLZBXDPGU-UHFFFAOYSA-N -1 3 179.101 0.371 50 0 in-vitro ACAAHM Nc1[n-]c(=O)nc2ccccc12 19801464 169304846 /nfs/dbraw/zinc/30/48/46/169304846.db2.gz NXBWFXMEJVOABP-UHFFFAOYSA-N -1 3 161.164 0.505 50 0 in-vitro ACAAHM Nc1nc(=O)[n-]cc1Cl 13542870 169304888 /nfs/dbraw/zinc/30/48/88/169304888.db2.gz PNWOYKVCNDZOLS-UHFFFAOYSA-N -1 3 145.549 0.006 50 0 ACAAHM Nc1[n-]c(=O)nnc1SC(F)F 1278292 169306910 /nfs/dbraw/zinc/30/69/10/169306910.db2.gz LKCRUBYQLPLOOZ-UHFFFAOYSA-N -1 3 194.166 0.474 50 0 ACAAHM 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169.575 0.589 50 0 ACAAHM Nc1ncnc2[n-]c(Cl)nc12 1595876 169310340 /nfs/dbraw/zinc/31/03/40/169310340.db2.gz FBVALAOQISRDRY-UHFFFAOYSA-N -1 3 169.575 0.589 50 0 ACAAHM Nc1ncnc2nc(Cl)[n-]c12 1595876 169310341 /nfs/dbraw/zinc/31/03/41/169310341.db2.gz FBVALAOQISRDRY-UHFFFAOYSA-N -1 3 169.575 0.589 50 0 ACAAHM Nc1ncccc1[S-] 30678611 169310418 /nfs/dbraw/zinc/31/04/18/169310418.db2.gz XKWQAXGDFYIFMB-UHFFFAOYSA-N -1 3 126.184 0.953 50 0 ACAAHM Nc1n[nH]c(-c2ccccc2[O-])n1 12404747 169310550 /nfs/dbraw/zinc/31/05/50/169310550.db2.gz FPTIUOUNXFRAGO-UHFFFAOYSA-N -1 3 176.179 0.760 50 0 ACAAHM O=C(NC1CCCC1)c1c[n-]nn1 70227468 169327189 /nfs/dbraw/zinc/32/71/89/169327189.db2.gz KRTYDZQSVYBDGU-UHFFFAOYSA-N -1 3 180.211 0.477 50 0 ACAAHM O=C(NC1CCCC1)c1cnn[n-]1 70227468 169327190 /nfs/dbraw/zinc/32/71/90/169327190.db2.gz KRTYDZQSVYBDGU-UHFFFAOYSA-N -1 3 180.211 0.477 50 0 ACAAHM O=C(NC1CCCC1)c1cn[n-]n1 70227468 169327191 /nfs/dbraw/zinc/32/71/91/169327191.db2.gz KRTYDZQSVYBDGU-UHFFFAOYSA-N -1 3 180.211 0.477 50 0 ACAAHM O=C(NCO)c1ccccc1[O-] 394155 169328769 /nfs/dbraw/zinc/32/87/69/169328769.db2.gz LJZYAHCUAUNANB-UHFFFAOYSA-N -1 3 167.164 0.072 50 0 ACAAHM O=C(NCCO)c1ccccc1[O-] 1688947 169329275 /nfs/dbraw/zinc/32/92/75/169329275.db2.gz NCPLWPQEVIBZKJ-UHFFFAOYSA-N -1 3 181.191 0.114 50 0 in-vitro ACAAHM O=C(NCCO)c1cccc([O-])c1 35100893 169329412 /nfs/dbraw/zinc/32/94/12/169329412.db2.gz FUUOJLKDTDVFIJ-UHFFFAOYSA-N -1 3 181.191 0.114 50 0 in-vitro ACAAHM O=C(NCCO)c1ccc([O-])cc1 6092708 169329427 /nfs/dbraw/zinc/32/94/27/169329427.db2.gz KSTDBMBMMLISJA-UHFFFAOYSA-N -1 3 181.191 0.114 50 0 biogenic,in-vitro ACAAHM O=C(N[C@@H]1C=CCCC1)c1c[n-]nn1 334210867 169330965 /nfs/dbraw/zinc/33/09/65/169330965.db2.gz OPXRQXWBGNWXFF-SSDOTTSWSA-N -1 3 192.222 0.643 50 0 ACAAHM O=C(N[C@@H]1C=CCCC1)c1cnn[n-]1 334210867 169330966 /nfs/dbraw/zinc/33/09/66/169330966.db2.gz OPXRQXWBGNWXFF-SSDOTTSWSA-N -1 3 192.222 0.643 50 0 ACAAHM O=C(N[C@@H]1C=CCCC1)c1cn[n-]n1 334210867 169330967 /nfs/dbraw/zinc/33/09/67/169330967.db2.gz OPXRQXWBGNWXFF-SSDOTTSWSA-N -1 3 192.222 0.643 50 0 ACAAHM O=C(N[C@H]1C=CCCC1)c1c[n-]nn1 334210871 169332570 /nfs/dbraw/zinc/33/25/70/169332570.db2.gz OPXRQXWBGNWXFF-ZETCQYMHSA-N -1 3 192.222 0.643 50 0 ACAAHM O=C(N[C@H]1C=CCCC1)c1cnn[n-]1 334210871 169332571 /nfs/dbraw/zinc/33/25/71/169332571.db2.gz OPXRQXWBGNWXFF-ZETCQYMHSA-N -1 3 192.222 0.643 50 0 ACAAHM O=C(N[C@H]1C=CCCC1)c1cn[n-]n1 334210871 169332572 /nfs/dbraw/zinc/33/25/72/169332572.db2.gz OPXRQXWBGNWXFF-ZETCQYMHSA-N -1 3 192.222 0.643 50 0 ACAAHM O=C(Nc1ccccn1)c1nnc[n-]1 6080312 169332932 /nfs/dbraw/zinc/33/29/32/169332932.db2.gz VOTHMTUWQCDIHE-UHFFFAOYSA-N -1 3 189.178 0.452 50 0 ACAAHM O=C(Nc1ccccn1)c1nc[n-]n1 6080312 169332933 /nfs/dbraw/zinc/33/29/33/169332933.db2.gz VOTHMTUWQCDIHE-UHFFFAOYSA-N -1 3 189.178 0.452 50 0 ACAAHM O=C([O-])CCNCc1ccccn1 21952826 169338378 /nfs/dbraw/zinc/33/83/78/169338378.db2.gz PFABWZAHJPWPGS-UHFFFAOYSA-N -1 3 180.207 0.646 50 0 ACAAHM 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/nfs/dbraw/zinc/34/90/24/169349024.db2.gz YBRZMXCDPKKBDG-VIFPVBQESA-N -1 3 199.250 0.714 50 0 ACAAHM O=C([O-])[C@@H]1NCCCS1 3645476 169349460 /nfs/dbraw/zinc/34/94/60/169349460.db2.gz IESZQYHPXVRLMD-SCSAIBSYSA-N -1 3 147.199 0.124 50 0 ACAAHM O=C([O-])[C@@H]1NCCOc2ccccc21 59570470 169349780 /nfs/dbraw/zinc/34/97/80/169349780.db2.gz FILVFLSKSCKRRT-SECBINFHSA-N -1 3 193.202 0.794 50 0 ACAAHM O=C([O-])[C@@H]1Cc2ccc(O)cc2CN1 4202494 169349879 /nfs/dbraw/zinc/34/98/79/169349879.db2.gz HIKCRLDSCSWXML-VIFPVBQESA-N -1 3 193.202 0.491 50 0 in-vitro ACAAHM O=C([O-])[C@@H]1NCCn2cccc21 26422574 169349890 /nfs/dbraw/zinc/34/98/90/169349890.db2.gz UCOVVOQXWHGWRK-SSDOTTSWSA-N -1 3 166.180 0.217 50 0 ACAAHM O=C([O-])[C@@H]1NCCc2occc21 82402742 169349976 /nfs/dbraw/zinc/34/99/76/169349976.db2.gz IWSCAMUFDQSURA-SSDOTTSWSA-N -1 3 167.164 0.551 50 0 ACAAHM O=C([O-])[C@H](NC1CC1)c1cccnc1 37183703 169350972 /nfs/dbraw/zinc/35/09/72/169350972.db2.gz QIPKYYBPZDLQMD-SECBINFHSA-N -1 3 192.218 0.959 50 0 ACAAHM O=C([O-])[C@H](CO)NCc1ccccc1 393050 169351135 /nfs/dbraw/zinc/35/11/35/169351135.db2.gz CTSBUHPWELFRGB-VIFPVBQESA-N -1 3 195.218 0.222 50 0 in-vitro ACAAHM O=C([O-])[C@H](NCCO)c1ccccc1 31773431 169351354 /nfs/dbraw/zinc/35/13/54/169351354.db2.gz FWICIDMPLGQWOZ-SECBINFHSA-N -1 3 195.218 0.394 50 0 ACAAHM O=C([O-])[C@H]1CCNC[C@@H]1F 76577309 169352789 /nfs/dbraw/zinc/35/27/89/169352789.db2.gz DUBNMTMXCUHCPU-WHFBIAKZSA-N -1 3 147.149 0.019 50 0 ACAAHM O=C([O-])[C@H]1CCNC[C@H]1F 76577315 169352962 /nfs/dbraw/zinc/35/29/62/169352962.db2.gz DUBNMTMXCUHCPU-CRCLSJGQSA-N -1 3 147.149 0.019 50 0 ACAAHM O=C([O-])[C@H]1CCSCN1 1846250 169352991 /nfs/dbraw/zinc/35/29/91/169352991.db2.gz JZKHUBWXBZINMO-SCSAIBSYSA-N -1 3 147.199 0.124 50 0 in-man ACAAHM O=C([O-])[C@H]1CCN(c2ccncc2)C1 20357879 169353175 /nfs/dbraw/zinc/35/31/75/169353175.db2.gz UVWRUARFQZMWHP-QMMMGPOBSA-N -1 3 192.218 0.993 50 0 ACAAHM O=C([O-])[C@H]1COCCN1C1CCCC1 74235993 169353772 /nfs/dbraw/zinc/35/37/72/169353772.db2.gz 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ACAAHM COc1ccccc1CNCC(=O)[O-] 19088245 171033594 /nfs/dbraw/zinc/03/35/94/171033594.db2.gz GZWRFKISPFGGPQ-UHFFFAOYSA-N -1 3 195.218 0.869 50 0 in-vitro ACAAHM O=c1[n-]oc2c1CCNC2 19795995 171035762 /nfs/dbraw/zinc/03/57/62/171035762.db2.gz ZXRVKCBLGJOCEE-UHFFFAOYSA-N -1 3 140.142 0.026 50 0 world ACAAHM O=C([O-])C1(N2CCOCC2)CCCC1 20442025 171039544 /nfs/dbraw/zinc/03/95/44/171039544.db2.gz DLADBNOHUDFBRV-UHFFFAOYSA-N -1 3 199.250 0.716 50 0 biogenic,in-vitro ACAAHM CN(C)CCSCC(=O)[O-] 22222614 171042862 /nfs/dbraw/zinc/04/28/62/171042862.db2.gz WLKADMLMRXJDKL-UHFFFAOYSA-N -1 3 163.242 0.366 50 0 in-vitro ACAAHM O=c1[n-]ncc2cccnc12 24601092 171044167 /nfs/dbraw/zinc/04/41/67/171044167.db2.gz SFNYPXFZPRSDTB-UHFFFAOYSA-N -1 3 147.137 0.318 50 0 in-vitro ACAAHM O=c1cc(-c2cccnc2)nc[n-]1 26420680 171044997 /nfs/dbraw/zinc/04/49/97/171044997.db2.gz VHXOIGBNHXBUTI-UHFFFAOYSA-N -1 3 173.175 0.832 50 0 ACAAHM O=c1cc(-c2ccccn2)nc[n-]1 26420684 171045141 /nfs/dbraw/zinc/04/51/41/171045141.db2.gz 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O=c1cc(C2CC2)[n-][nH]1 38844469 171070482 /nfs/dbraw/zinc/07/04/82/171070482.db2.gz ONAVRRIFDWJRIC-UHFFFAOYSA-N -1 3 124.143 0.993 50 0 in-vitro ACAAHM O=c1cc(C(F)F)nc[n-]1 39052553 171071500 /nfs/dbraw/zinc/07/15/00/171071500.db2.gz CRXWFHCGXRAVCL-UHFFFAOYSA-N -1 3 146.096 0.708 50 0 in-vitro ACAAHM NC(=O)c1ccc([O-])cc1N 39064818 171072237 /nfs/dbraw/zinc/07/22/37/171072237.db2.gz QKLKEDYLVISGDX-UHFFFAOYSA-N -1 3 152.153 0.073 50 0 ACAAHM O=c1[n-]nc2n1-c1ccccc1OC2 39650985 171079656 /nfs/dbraw/zinc/07/96/56/171079656.db2.gz LXJNNHYVXIBGJI-UHFFFAOYSA-N -1 3 189.174 0.453 50 0 ACAAHM O=c1nccc(Br)[n-]1 40448447 171081017 /nfs/dbraw/zinc/08/10/17/171081017.db2.gz XOHSNTLTQPMYPZ-UHFFFAOYSA-N -1 3 174.985 0.532 50 0 ACAAHM O=c1[n-]nc(-c2cnccn2)o1 43119872 171087415 /nfs/dbraw/zinc/08/74/15/171087415.db2.gz XZMSQFXKJVQENL-UHFFFAOYSA-N -1 3 164.124 0.232 50 0 ACAAHM O=c1cc(Br)nc[n-]1 44119082 171088757 /nfs/dbraw/zinc/08/87/57/171088757.db2.gz ZJTSUBVUTCTJNX-UHFFFAOYSA-N -1 3 174.985 0.532 50 0 ACAAHM COC(=O)c1[n-]c(=O)ccc1Cl 47202277 171093430 /nfs/dbraw/zinc/09/34/30/171093430.db2.gz XEWDWIXGFRPFOY-UHFFFAOYSA-N -1 3 187.582 0.815 50 0 ACAAHM NC(=O)c1ccc([O-])c2cc[nH]c12 49582186 171094451 /nfs/dbraw/zinc/09/44/51/171094451.db2.gz QXZYEXUKYIANHP-UHFFFAOYSA-N -1 3 176.175 0.972 50 0 ACAAHM Cc1ccccc1[C@@H]1NC(=O)[N-]C1=O 49806549 171095103 /nfs/dbraw/zinc/09/51/03/171095103.db2.gz RBRCHMYEBAVDIS-QMMMGPOBSA-N -1 3 190.202 0.876 50 0 in-vitro ACAAHM O=C([O-])C1(CN2CCOCC2)CC1 49805959 171095177 /nfs/dbraw/zinc/09/51/77/171095177.db2.gz CLSNCMSRRHZGQQ-UHFFFAOYSA-N -1 3 185.223 0.183 50 0 ACAAHM CC(=O)CCC1=C([O-])CCC1=O 66442571 171105342 /nfs/dbraw/zinc/10/53/42/171105342.db2.gz XRLGHWYZNGYZOW-UHFFFAOYSA-N -1 3 168.192 0.904 50 0 biogenic ACAAHM NC1(c2nccc(=O)[n-]2)CCCC1 71024847 171106807 /nfs/dbraw/zinc/10/68/07/171106807.db2.gz VYGJEIHMLYLMDF-UHFFFAOYSA-N -1 3 179.223 0.498 50 0 ACAAHM CN1CCC(F)(C(=O)[O-])CC1 72233223 171110738 /nfs/dbraw/zinc/11/07/38/171110738.db2.gz 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85345495 171132271 /nfs/dbraw/zinc/13/22/71/171132271.db2.gz MWXJIXYPWQTGDT-UHFFFAOYSA-N -1 3 147.133 0.965 50 0 ACAAHM O=C([O-])CC1C[C@H]2COC[C@@H](C1)N2 91301602 171134842 /nfs/dbraw/zinc/13/48/42/171134842.db2.gz XHWQDXCNSUIEBL-IEESLHIDSA-N -1 3 185.223 0.228 50 0 ACAAHM CCOC(=O)Cc1ccc([O-])cn1 95630125 171136707 /nfs/dbraw/zinc/13/67/07/171136707.db2.gz IYVKIIBOBRYNGK-UHFFFAOYSA-N -1 3 181.191 0.893 50 0 in-vitro ACAAHM O=c1c2c([n-]n3cnnc13)CCCC2 100213759 171144193 /nfs/dbraw/zinc/14/41/93/171144193.db2.gz YVQVQUDODUGPBS-UHFFFAOYSA-N -1 3 190.206 0.709 50 0 ACAAHM O=c1[nH]c(=S)[n-]c2[nH]cnc12 18127213 171154319 /nfs/dbraw/zinc/15/43/19/171154319.db2.gz XNHFAGRBSMMFKL-UHFFFAOYSA-N -1 3 168.181 0.721 50 0 in-vitro ACAAHM O=c1nncc(Nc2ccccc2)[n-]1 2697980 171161699 /nfs/dbraw/zinc/16/16/99/171161699.db2.gz DIMAUKJGQNLYGC-UHFFFAOYSA-N -1 3 188.190 0.909 50 0 ACAAHM CCOC(=O)Cc1c(C)nc[n-]c1=O 8466774 171165531 /nfs/dbraw/zinc/16/55/31/171165531.db2.gz XJTKXMQRNDUUMP-UHFFFAOYSA-N -1 3 196.206 0.184 50 0 ACAAHM O=C1C=C([O-])CC2(COC2)C1 230571764 171185626 /nfs/dbraw/zinc/18/56/26/171185626.db2.gz DYLGBDVLXLBMFZ-UHFFFAOYSA-N -1 3 154.165 0.325 50 0 in-vitro ACAAHM CCOC(=O)Cc1cc(=O)[n-]c(C)n1 2529775 171197073 /nfs/dbraw/zinc/19/70/73/171197073.db2.gz JSDVANDODLTPEZ-UHFFFAOYSA-N -1 3 196.206 0.184 50 0 in-vitro ACAAHM NC(=O)c1ccc([O-])cc1 157088 171206617 /nfs/dbraw/zinc/20/66/17/171206617.db2.gz QXSAKPUBHTZHKW-UHFFFAOYSA-N -1 3 137.138 0.491 50 0 biogenic,in-vitro ACAAHM NC(=O)c1cccc([O-])c1 1590754 171214845 /nfs/dbraw/zinc/21/48/45/171214845.db2.gz NGMMGKYJUWYIIG-UHFFFAOYSA-N -1 3 137.138 0.491 50 0 in-vivo ACAAHM NC(=O)c1ccc(O)cc1[O-] 1690428 171215199 /nfs/dbraw/zinc/21/51/99/171215199.db2.gz IIUJCQYKTGNRHH-UHFFFAOYSA-N -1 3 153.137 0.197 50 0 in-vitro ACAAHM O=C(OCCO)c1ccc([O-])cc1 1699769 171215266 /nfs/dbraw/zinc/21/52/66/171215266.db2.gz GFHGEIJFEHZKHZ-UHFFFAOYSA-N -1 3 182.175 0.541 50 0 in-vitro ACAAHM O=C1[N-]C(=O)[C@H](C2CCCCC2)N1 2661412 171221109 /nfs/dbraw/zinc/22/11/09/171221109.db2.gz XMFKECBJDYLFKU-ZETCQYMHSA-N -1 3 182.223 0.775 50 0 ACAAHM O=C1[N-]C(=O)[C@@H](C2CCCCC2)N1 2661413 171221296 /nfs/dbraw/zinc/22/12/96/171221296.db2.gz XMFKECBJDYLFKU-SSDOTTSWSA-N -1 3 182.223 0.775 50 0 ACAAHM O=C([O-])[C@@H]1Cc2ccc(F)cc2CN1 165427372 344263540 /nfs/dbraw/zinc/26/35/40/344263540.db2.gz NSKKYZNDHDTLSJ-VIFPVBQESA-N -1 3 195.193 0.925 50 0 ACAAHM COC(=O)c1[n-]c(=O)n2ccccc12 259227739 344947847 /nfs/dbraw/zinc/94/78/47/344947847.db2.gz CHGRORNPBJKDOE-UHFFFAOYSA-N -1 3 192.174 0.827 50 0 ACAAHM CCSC1=C(Cl)C(=O)[N-]C1=O 3130402 204019855 /nfs/dbraw/zinc/01/98/55/204019855.db2.gz JASVRVQJVGLXGI-UHFFFAOYSA-N -1 3 191.639 0.846 50 0 ACAAHM CS(=O)(=O)c1cc([O-])ccc1F 584880097 346747122 /nfs/dbraw/zinc/74/71/22/346747122.db2.gz QJNJWVWFIZRNEJ-UHFFFAOYSA-N -1 3 190.195 0.935 50 0 in-vitro ACAAHM [O-]c1cc(F)c(-n2cnnn2)cc1F 65337419 351591853 /nfs/dbraw/zinc/59/18/53/351591853.db2.gz GEAURNZYUSYOAH-UHFFFAOYSA-N -1 3 198.132 0.646 50 0 in-vitro ACAAHM O=[P@@H]([O-])CN1CCCCC1 20146385 229143212 /nfs/dbraw/zinc/14/32/12/229143212.db2.gz VKVCDNNEPSABNM-UHFFFAOYSA-N -1 3 163.157 0.897 50 0 ACAAHM O=[P@H]([O-])CN1CCCCC1 20146385 229143215 /nfs/dbraw/zinc/14/32/15/229143215.db2.gz VKVCDNNEPSABNM-UHFFFAOYSA-N -1 3 163.157 0.897 50 0 ACAAHM [O-]c1cnc2ccnn2c1 18556028 325598005 /nfs/dbraw/zinc/59/80/05/325598005.db2.gz HRTWUWCOINVHEU-UHFFFAOYSA-N -1 3 135.126 0.435 50 0 in-vitro ACAAHM O=c1[n-]nnc2ccc(Cl)cc12 32152845 325598331 /nfs/dbraw/zinc/59/83/31/325598331.db2.gz ICRNYWUEKICFMZ-UHFFFAOYSA-N -1 3 181.582 0.972 50 0 ACAAHM O=c1[n-]c(C2CCC2)nc2c1CNC2 132271623 325622760 /nfs/dbraw/zinc/62/27/60/325622760.db2.gz OEHJFNIGMVZRKE-UHFFFAOYSA-N -1 3 191.234 0.641 50 0 ACAAHM NC(=O)c1cc([O-])cc(O)c1 156653 342929264 /nfs/dbraw/zinc/92/92/64/342929264.db2.gz PLYYMFBDRBSPJZ-UHFFFAOYSA-N -1 3 153.137 0.197 50 0 in-vitro ACAAHM Cc1cc([O-])c2nncn2n1 125971 342927186 /nfs/dbraw/zinc/92/71/86/342927186.db2.gz PQKCWHQSKRXSPN-UHFFFAOYSA-N 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342926867 /nfs/dbraw/zinc/92/68/67/342926867.db2.gz CLYDEKUAEQOFIL-MRVPVSSYSA-N -1 3 180.163 0.334 50 0 in-vitro ACAAHM C[C@]1(c2ccccc2)NC(=O)[N-]C1=O 119707 342927175 /nfs/dbraw/zinc/92/71/75/342927175.db2.gz JNGWGQUYLVSFND-SNVBAGLBSA-N -1 3 190.202 0.741 50 0 in-vitro ACAAHM C[C@@]1(c2ccccc2)NC(=O)[N-]C1=O 119710 342927244 /nfs/dbraw/zinc/92/72/44/342927244.db2.gz JNGWGQUYLVSFND-JTQLQIEISA-N -1 3 190.202 0.741 50 0 ACAAHM C[C@]1(c2ccncc2)NC(=O)[N-]C1=O 125885 342927492 /nfs/dbraw/zinc/92/74/92/342927492.db2.gz OWAMLUWBGKKQEW-SECBINFHSA-N -1 3 191.190 0.136 50 0 in-vitro ACAAHM O=c1n([O-])c2ccccc2n1O 128604 342927883 /nfs/dbraw/zinc/92/78/83/342927883.db2.gz MVYNLSRYRQAPAX-UHFFFAOYSA-N -1 3 166.136 0.278 50 0 ACAAHM Cc1[n-][nH]c(=O)c1C 162747 342930056 /nfs/dbraw/zinc/93/00/56/342930056.db2.gz CMTNHTJUNZPFMW-UHFFFAOYSA-N -1 3 112.132 0.732 50 0 in-vitro ACAAHM O=C1[N-]C(=O)[C@@H](c2ccccc2)N1 161833 342930212 /nfs/dbraw/zinc/93/02/12/342930212.db2.gz NXQJDVBMMRCKQG-SSDOTTSWSA-N -1 3 176.175 0.567 50 0 in-vitro,metabolite ACAAHM Cc1cc(C)c(C(=O)[O-])c(N)n1 170472 342931065 /nfs/dbraw/zinc/93/10/65/342931065.db2.gz XITZJLJVSFQXLV-UHFFFAOYSA-N -1 3 166.180 0.979 50 0 biogenic,in-vitro ACAAHM CCC1(CC)C(=O)[N-]C(=O)N=C1N 281407 342932935 /nfs/dbraw/zinc/93/29/35/342932935.db2.gz SSNMPSGFZBQHKA-UHFFFAOYSA-N -1 3 183.211 0.609 50 0 ACAAHM CC1=C([O-])CCC1=O 331660 342933646 /nfs/dbraw/zinc/93/36/46/342933646.db2.gz HXZILEQYFQYQCE-UHFFFAOYSA-N -1 3 112.128 0.555 50 0 ACAAHM [O-]c1cc[n+]([O-])cc1 331810 342933673 /nfs/dbraw/zinc/93/36/73/342933673.db2.gz DZNMBUOUGMTZRA-UHFFFAOYSA-N -1 3 111.100 0.026 50 0 ACAAHM CCc1c(C)[n-][nH]c1=O 343784 342934337 /nfs/dbraw/zinc/93/43/37/342934337.db2.gz GWJQJZWYODBHKG-UHFFFAOYSA-N -1 3 126.159 0.986 50 0 ACAAHM CCc1c[nH]c(=S)[n-]c1=O 402886 342938186 /nfs/dbraw/zinc/93/81/86/342938186.db2.gz JYBWJPAOAQCXAX-UHFFFAOYSA-N -1 3 156.210 0.995 50 0 in-vitro ACAAHM Cc1ccc2c(c1)C(=O)[N-]C2=O 403394 342938508 /nfs/dbraw/zinc/93/85/08/342938508.db2.gz UKRUJPIJOJHCOB-UHFFFAOYSA-N -1 3 161.160 0.879 50 0 in-vitro ACAAHM CN(C)Cc1ncccc1[O-] 404374 342938673 /nfs/dbraw/zinc/93/86/73/342938673.db2.gz NUMYETXZBQVFDX-UHFFFAOYSA-N -1 3 152.197 0.849 50 0 in-vitro ACAAHM CNC(=O)c1ccccc1[O-] 406312 342939001 /nfs/dbraw/zinc/93/90/01/342939001.db2.gz BCKXMQIYWWTZDP-UHFFFAOYSA-N -1 3 151.165 0.752 50 0 in-vitro ACAAHM CN(C)c1ccc(-c2nnn[n-]2)cc1 411181 342939541 /nfs/dbraw/zinc/93/95/41/342939541.db2.gz WSHRQMGCLLHKTP-UHFFFAOYSA-N -1 3 189.222 0.933 50 0 ACAAHM CN(C)c1ccc(-c2nn[n-]n2)cc1 411181 342939544 /nfs/dbraw/zinc/93/95/44/342939544.db2.gz WSHRQMGCLLHKTP-UHFFFAOYSA-N -1 3 189.222 0.933 50 0 ACAAHM CC[C@H](C)[C@@H]1NC(=O)[N-]C1=O 449363 342939602 /nfs/dbraw/zinc/93/96/02/342939602.db2.gz ZUYPRBNQYTZYIK-WHFBIAKZSA-N -1 3 156.185 0.241 50 0 ACAAHM CC[C@H](C)[C@H]1NC(=O)[N-]C1=O 449365 342939755 /nfs/dbraw/zinc/93/97/55/342939755.db2.gz ZUYPRBNQYTZYIK-CRCLSJGQSA-N -1 3 156.185 0.241 50 0 ACAAHM Cc1cc(=O)[n-]c(=S)n1CCO 481094 342939744 /nfs/dbraw/zinc/93/97/44/342939744.db2.gz HIGSNHWWZYCOCW-UHFFFAOYSA-N -1 3 186.236 0.207 50 0 ACAAHM Cc1c(=O)n([O-])c2ccccc2[n+]1[O-] 506881 342940400 /nfs/dbraw/zinc/94/04/00/342940400.db2.gz SRRXNHVIQLCYMO-UHFFFAOYSA-N -1 3 192.174 0.181 50 0 ACAAHM CCc1oc(C(=O)[O-])cc1CN 814652 342941696 /nfs/dbraw/zinc/94/16/96/342941696.db2.gz DOYXNBDGAXGGAK-UHFFFAOYSA-N -1 3 169.180 0.999 50 0 ACAAHM CC1=CC(=O)OC1CC(=O)[O-] 902084 342942013 /nfs/dbraw/zinc/94/20/13/342942013.db2.gz GXEVIPDDAUJTCF-YFKPBYRVSA-N -1 3 156.137 0.333 50 0 in-vitro ACAAHM CNC(=O)c1[n-]c(=S)[nH]c1N 1409738 342944919 /nfs/dbraw/zinc/94/49/19/342944919.db2.gz DPXWQBURSOSZCO-UHFFFAOYSA-N -1 3 172.213 0.014 50 0 ACAAHM Cc1cc(=O)[nH][n-]1 1471020 342945684 /nfs/dbraw/zinc/94/56/84/342945684.db2.gz WGVHNCAJPFIFCR-UHFFFAOYSA-N -1 3 98.105 0.424 50 0 in-vitro ACAAHM Cc1nc2c(=O)[nH]nc-2[n-]c1C 1605062 342951535 /nfs/dbraw/zinc/95/15/35/342951535.db2.gz YYDKODLMBYYMRY-UHFFFAOYSA-N -1 3 164.168 0.675 50 0 in-vitro ACAAHM COc1ccc([O-])c(C(N)=O)c1 1611434 342951881 /nfs/dbraw/zinc/95/18/81/342951881.db2.gz VLSVEVCSHFHKEM-UHFFFAOYSA-N -1 3 167.164 0.500 50 0 in-vitro ACAAHM CNC(=O)c1cccc([O-])c1 1608123 342951914 /nfs/dbraw/zinc/95/19/14/342951914.db2.gz JJDMDNNJDGIVCG-UHFFFAOYSA-N -1 3 151.165 0.752 50 0 ACAAHM CNC(=O)c1cc(OC)ccc1[O-] 1621037 342952775 /nfs/dbraw/zinc/95/27/75/342952775.db2.gz AUPRUQZDGHODJI-UHFFFAOYSA-N -1 3 181.191 0.760 50 0 ACAAHM O=c1cc(C(F)(F)F)[nH]c(=O)[n-]1 1665341 342955114 /nfs/dbraw/zinc/95/51/14/342955114.db2.gz IROWWTVZNHKLLE-UHFFFAOYSA-N -1 3 180.085 0.494 50 0 in-vitro ACAAHM O=C1[N-]C(=O)[C@H](c2ccc(F)cc2)N1 1667939 342955922 /nfs/dbraw/zinc/95/59/22/342955922.db2.gz JVJWBNDTVJFUDT-ZETCQYMHSA-N -1 3 194.165 0.706 50 0 in-vitro ACAAHM CN1C(=O)[N-]C(=O)[C@@H]1c1ccccc1 1683799 342957900 /nfs/dbraw/zinc/95/79/00/342957900.db2.gz BQOZLHCBLCBXOD-QMMMGPOBSA-N -1 3 190.202 0.909 50 0 ACAAHM CN(C)CCC(=O)CCC(=O)[O-] 1697205 342960082 /nfs/dbraw/zinc/96/00/82/342960082.db2.gz VLVLXIOXEMIZTI-UHFFFAOYSA-N -1 3 173.212 0.372 50 0 ACAAHM C[C@]1(c2ccsc2)NC(=O)[N-]C1=O 1701423 342960332 /nfs/dbraw/zinc/96/03/32/342960332.db2.gz PUTWZZJHSOQALV-MRVPVSSYSA-N -1 3 196.231 0.803 50 0 in-vitro ACAAHM CCCCNc1c[nH]c(=O)[n-]c1=O 1708098 342960866 /nfs/dbraw/zinc/96/08/66/342960866.db2.gz JCKFOBFVLPJCHJ-UHFFFAOYSA-N -1 3 183.211 0.275 50 0 biogenic ACAAHM CCC1=C([O-])CCC1=O 1845656 342964879 /nfs/dbraw/zinc/96/48/79/342964879.db2.gz YDFBIBUYOUFJMR-UHFFFAOYSA-N -1 3 126.155 0.945 50 0 in-vitro ACAAHM CN(CCO)Cc1ncccc1[O-] 2022244 342967172 /nfs/dbraw/zinc/96/71/72/342967172.db2.gz UNAOAABHBPDLMI-UHFFFAOYSA-N -1 3 182.223 0.211 50 0 in-vitro ACAAHM CN1C(=O)[N-]C(=O)[C@H]1c1ccccc1 2043045 342968998 /nfs/dbraw/zinc/96/89/98/342968998.db2.gz BQOZLHCBLCBXOD-MRVPVSSYSA-N -1 3 190.202 0.909 50 0 ACAAHM C[C@]1(c2ccccn2)NC(=O)[N-]C1=O 2045415 342969452 /nfs/dbraw/zinc/96/94/52/342969452.db2.gz XJMXCMLOKKXNBI-SECBINFHSA-N -1 3 191.190 0.136 50 0 in-vitro ACAAHM C[C@]1(c2cccs2)NC(=O)[N-]C1=O 2048442 342969806 /nfs/dbraw/zinc/96/98/06/342969806.db2.gz WDAZLLRXKDSCLR-MRVPVSSYSA-N -1 3 196.231 0.803 50 0 in-vitro ACAAHM CCCCn1ncc(=O)c(OC)c1[O-] 2496959 342972517 /nfs/dbraw/zinc/97/25/17/342972517.db2.gz UOSOSVNJLNBFFO-UHFFFAOYSA-N -1 3 198.222 0.758 50 0 ACAAHM CCCCn1ncc([O-])c(OC)c1=O 2496959 342972520 /nfs/dbraw/zinc/97/25/20/342972520.db2.gz UOSOSVNJLNBFFO-UHFFFAOYSA-N -1 3 198.222 0.758 50 0 ACAAHM CC(C)c1nccc(=O)[n-]1 2507593 342972809 /nfs/dbraw/zinc/97/28/09/342972809.db2.gz JJFMDOVUGJNEAD-UHFFFAOYSA-N -1 3 138.170 0.893 50 0 in-vitro ACAAHM CCCCN1CC(=O)[N-]C1=O 2512263 342973172 /nfs/dbraw/zinc/97/31/72/342973172.db2.gz NOHNSECEKFOVGT-UHFFFAOYSA-N -1 3 156.185 0.338 50 0 in-vitro ACAAHM Cc1cc(C)n(CCc2nnn[n-]2)n1 2536620 342975099 /nfs/dbraw/zinc/97/50/99/342975099.db2.gz SCIJUYGUYCCHDX-UHFFFAOYSA-N -1 3 192.226 0.256 50 0 ACAAHM Cc1cc(C)n(CCc2nn[n-]n2)n1 2536620 342975101 /nfs/dbraw/zinc/97/51/01/342975101.db2.gz SCIJUYGUYCCHDX-UHFFFAOYSA-N -1 3 192.226 0.256 50 0 ACAAHM CC1(C)CO[C@H](CC(=O)[O-])CN1 2546079 342975917 /nfs/dbraw/zinc/97/59/17/342975917.db2.gz SEYCKMQSPUVYEF-ZCFIWIBFSA-N -1 3 173.212 0.228 50 0 ACAAHM CCc1cc(=O)[n-]cn1 2559586 342976614 /nfs/dbraw/zinc/97/66/14/342976614.db2.gz SWJOGZCZSPXIJG-UHFFFAOYSA-N -1 3 124.143 0.332 50 0 in-vitro ACAAHM Cc1ccc([O-])c(C(N)=O)c1 2566111 342977245 /nfs/dbraw/zinc/97/72/45/342977245.db2.gz YNAXKCRTFJQYDT-UHFFFAOYSA-N -1 3 151.165 0.800 50 0 in-vitro ACAAHM CCc1c(Cl)[nH]c(=O)[n-]c1=O 2573534 342978111 /nfs/dbraw/zinc/97/81/11/342978111.db2.gz FGJRVKJHXCITAA-UHFFFAOYSA-N -1 3 174.587 0.691 50 0 in-vitro ACAAHM Cc1ccc(C(=O)[N-]c2nc[nH]n2)o1 2748503 342980062 /nfs/dbraw/zinc/98/00/62/342980062.db2.gz MLXUWWLLVBTGPN-UHFFFAOYSA-N -1 3 192.178 0.958 50 0 ACAAHM Cc1cccc(C(N)=O)c1[O-] 3134173 342981129 /nfs/dbraw/zinc/98/11/29/342981129.db2.gz NWULWVPYPIRXAU-UHFFFAOYSA-N -1 3 151.165 0.800 50 0 world ACAAHM CN(C)CP(=O)([O-])CN(C)C 3165650 342981493 /nfs/dbraw/zinc/98/14/93/342981493.db2.gz XCHZMONWAUJXFG-UHFFFAOYSA-N -1 3 180.188 0.295 50 0 ACAAHM Cc1ccc([C@]2(C)NC(=O)[N-]C2=O)o1 3185105 342982030 /nfs/dbraw/zinc/98/20/30/342982030.db2.gz COLZUIHDBJGTIP-VIFPVBQESA-N -1 3 194.190 0.643 50 0 in-vitro ACAAHM Cc1ccc([C@@]2(C)NC(=O)[N-]C2=O)o1 3185106 342982084 /nfs/dbraw/zinc/98/20/84/342982084.db2.gz COLZUIHDBJGTIP-SECBINFHSA-N -1 3 194.190 0.643 50 0 in-vitro ACAAHM CCCn1c(=O)cc([O-])[nH]c1=S 3308246 342982346 /nfs/dbraw/zinc/98/23/46/342982346.db2.gz SBDVLHCTDDAYJA-UHFFFAOYSA-N -1 3 186.236 0.030 50 0 ACAAHM CCCn1c([O-])cc(=O)[nH]c1=S 3308246 342982347 /nfs/dbraw/zinc/98/23/47/342982347.db2.gz SBDVLHCTDDAYJA-UHFFFAOYSA-N -1 3 186.236 0.030 50 0 ACAAHM Cc1c[n-][nH]c1=O 3861216 342985419 /nfs/dbraw/zinc/98/54/19/342985419.db2.gz TYWCCQQJFXUKRN-UHFFFAOYSA-N -1 3 98.105 0.424 50 0 ACAAHM CC(C)Sc1n[n-]c(=S)n1N 3888205 342986088 /nfs/dbraw/zinc/98/60/88/342986088.db2.gz DIGXPCHDYWEOQJ-UHFFFAOYSA-N -1 3 190.297 0.781 50 0 ACAAHM Cc1nn(C)c(C)c1[C@@H](N)C(=O)[O-] 4207340 342988446 /nfs/dbraw/zinc/98/84/46/342988446.db2.gz STHZFZDWFBBWOW-SSDOTTSWSA-N -1 3 183.211 0.121 50 0 in-vitro ACAAHM Cc1nnc(=S)[n-]c1C 4205282 342988488 /nfs/dbraw/zinc/98/84/88/342988488.db2.gz LVLZPNSPPJPGQM-UHFFFAOYSA-N -1 3 141.199 0.777 50 0 ACAAHM Cc1nn(C)c(C)c1[C@H](N)C(=O)[O-] 4207339 342988591 /nfs/dbraw/zinc/98/85/91/342988591.db2.gz STHZFZDWFBBWOW-ZETCQYMHSA-N -1 3 183.211 0.121 50 0 in-vitro ACAAHM CN(CCC(=O)[O-])Cc1ccccn1 4384388 342991258 /nfs/dbraw/zinc/99/12/58/342991258.db2.gz SBYSFUIFFVKYDQ-UHFFFAOYSA-N -1 3 194.234 0.988 50 0 ACAAHM CN(CCC(=O)[O-])Cc1cccnc1 4384387 342991395 /nfs/dbraw/zinc/99/13/95/342991395.db2.gz RNUYTAIBTCEETM-UHFFFAOYSA-N -1 3 194.234 0.988 50 0 ACAAHM CN1CCC(=CC(=O)[O-])CC1 4384364 342991529 /nfs/dbraw/zinc/99/15/29/342991529.db2.gz FSANUZUEUHEXEH-UHFFFAOYSA-N -1 3 155.197 0.723 50 0 in-vitro ACAAHM CN(CC(=O)[O-])Cc1cccnc1 4478358 342991809 /nfs/dbraw/zinc/99/18/09/342991809.db2.gz SJHDAHRJTPYHED-UHFFFAOYSA-N -1 3 180.207 0.598 50 0 in-vitro ACAAHM C[C@H](N)c1ccc(C(=O)[O-])o1 4487006 342991889 /nfs/dbraw/zinc/99/18/89/342991889.db2.gz JMOQQZJEIWEKMY-BYPYZUCNSA-N -1 3 155.153 0.998 50 0 ACAAHM CCc1cc(=O)[nH][n-]1 4494836 342991973 /nfs/dbraw/zinc/99/19/73/342991973.db2.gz OBTFNIOWJJRVQV-UHFFFAOYSA-N -1 3 112.132 0.678 50 0 ACAAHM C[C@H]1CN(CCC(=O)[O-])C[C@@H](C)O1 4502684 342992296 /nfs/dbraw/zinc/99/22/96/342992296.db2.gz LVBUHTVOMGQXPA-OCAPTIKFSA-N -1 3 187.239 0.570 50 0 in-vitro ACAAHM Cc1n[nH]c(C)c1[C@@H](N)C(=O)[O-] 4503345 342992394 /nfs/dbraw/zinc/99/23/94/342992394.db2.gz LLUFIONGXCUZRI-ZCFIWIBFSA-N -1 3 169.184 0.111 50 0 in-vitro ACAAHM C[C@H]1CN(CCC(=O)[O-])C[C@H](C)O1 4502685 342992440 /nfs/dbraw/zinc/99/24/40/342992440.db2.gz LVBUHTVOMGQXPA-YUMQZZPRSA-N -1 3 187.239 0.570 50 0 ACAAHM Cc1[n-]n(-c2ccccc2)c(=O)c1N 4553201 342992620 /nfs/dbraw/zinc/99/26/20/342992620.db2.gz IOTZAKSXYYYPKL-VIFPVBQESA-N -1 3 189.218 0.736 50 0 ACAAHM CC(C)[C@H]1COC(=S)[N-]1 4531699 342992643 /nfs/dbraw/zinc/99/26/43/342992643.db2.gz CIRDXQWBLPPFPN-RXMQYKEDSA-N -1 3 145.227 0.916 50 0 ACAAHM Cc1cc(=O)[nH]c2[n-]c(=O)sc12 4626270 342993478 /nfs/dbraw/zinc/99/34/78/342993478.db2.gz INVNPUJICRQBLR-UHFFFAOYSA-N -1 3 182.204 0.586 50 0 ACAAHM CCCCCC[C@H](O)[C@@H](N)C(=O)[O-] 4782845 342995240 /nfs/dbraw/zinc/99/52/40/342995240.db2.gz ICWOFXKZEXYLQJ-JGVFFNPUSA-N -1 3 189.255 0.730 50 0 biogenic,in-vitro ACAAHM CCCCCC[C@H](O)[C@H](N)C(=O)[O-] 4782842 342995374 /nfs/dbraw/zinc/99/53/74/342995374.db2.gz ICWOFXKZEXYLQJ-YUMQZZPRSA-N -1 3 189.255 0.730 50 0 biogenic,in-vitro ACAAHM CCCCCC[C@@H](O)[C@@H](N)C(=O)[O-] 4782848 342995413 /nfs/dbraw/zinc/99/54/13/342995413.db2.gz ICWOFXKZEXYLQJ-HTQZYQBOSA-N -1 3 189.255 0.730 50 0 biogenic,in-vitro ACAAHM CCCCCC[C@@H](O)[C@H](N)C(=O)[O-] 4782844 342995426 /nfs/dbraw/zinc/99/54/26/342995426.db2.gz ICWOFXKZEXYLQJ-SFYZADRCSA-N -1 3 189.255 0.730 50 0 biogenic,in-vitro ACAAHM Cc1cc(=O)[n-]c(=S)[nH]1 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