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CC1(C)[C@H](C(=O)[O-])N2C(=O)C[C@H]2S1(=O)=O ZINC000000897244 168004916 /nfs/dbraw/zinc/00/49/16/168004916.db2.gz FKENQMMABCRJMK-RITPCOANSA-N -1 0 233.245 -0.795 50 0 fda BBAARM Cc1c(C(=O)[O-])nnn1-c1nonc1N ZINC000000967414 177572227 /nfs/dbraw/zinc/57/22/27/177572227.db2.gz SKBUNFJOVJMORH-UHFFFAOYSA-N -1 0 210.153 -0.761 50 0 BBAARM COCc1c(C(=O)[O-])nnn1-c1nonc1N ZINC000000967415 342695034 /nfs/dbraw/zinc/69/50/34/342695034.db2.gz MFCNFXUMJZQACX-UHFFFAOYSA-N -1 0 240.179 -0.923 50 0 BBAARM CC(=O)CSc1n[nH]c(=O)[n-]c1=O ZINC000000973279 368063341 /nfs/dbraw/zinc/06/33/41/368063341.db2.gz FSHYCQPQTIYNBU-UHFFFAOYSA-N -1 0 201.207 -0.448 50 0 BBAARM O=C([O-])Cn1cc(Br)c(=O)[nH]c1=O ZINC000000984850 182497004 /nfs/dbraw/zinc/49/70/04/182497004.db2.gz GQNBZFSPZLGPFF-UHFFFAOYSA-N -1 0 249.020 -0.616 50 0 BBAARM CN(C)c1[nH]c(=O)nc2[n-]c(=O)cnc21 ZINC000001008980 350977381 /nfs/dbraw/zinc/97/73/81/350977381.db2.gz NJGQPFQTQXMHBX-UHFFFAOYSA-N -1 0 207.193 -0.928 50 0 BBAARM CCOC(=O)c1n[n-]c(=N[N+](=O)[O-])[nH]1 ZINC000001023501 170306271 /nfs/dbraw/zinc/30/62/71/170306271.db2.gz KSDZUECVPGJWAP-UHFFFAOYSA-N -1 0 201.142 -0.415 50 0 BBAARM COC(=O)[C@H](C)Nc1n[nH]c(=S)[n-]c1=O ZINC000001044168 346432255 /nfs/dbraw/zinc/43/22/55/346432255.db2.gz LFMGWEOWDALJJD-VKHMYHEASA-N -1 0 230.249 -0.199 50 0 BBAARM COC(=O)[C@@H](C)Nc1n[nH]c(=S)[n-]c1=O ZINC000001044169 346432198 /nfs/dbraw/zinc/43/21/98/346432198.db2.gz LFMGWEOWDALJJD-GSVOUGTGSA-N -1 0 230.249 -0.199 50 0 BBAARM Cn1c(C(=O)[O-])ccc1S(N)(=O)=O ZINC000001047189 342696047 /nfs/dbraw/zinc/69/60/47/342696047.db2.gz HIUOQXPHVZAOBG-UHFFFAOYSA-N -1 0 204.207 -0.629 50 0 BBAARM Cc1nnc2[n-]c(=N[N+](=O)[O-])nc(N)n12 ZINC000001050029 385732101 /nfs/dbraw/zinc/73/21/01/385732101.db2.gz NNNYEBTZQQEUQC-UHFFFAOYSA-N -1 0 210.157 -0.986 50 0 BBAARM O=C([O-])c1cc2ncc(CCO)cn2n1 ZINC000001071558 342696982 /nfs/dbraw/zinc/69/69/82/342696982.db2.gz HEYXKTSVKRVGOU-UHFFFAOYSA-N -1 0 207.189 -0.038 50 0 BBAARM O=c1[n-]c(=O)c(I)n[nH]1 ZINC000001078850 183012246 /nfs/dbraw/zinc/01/22/46/183012246.db2.gz DNALXQAPHCIGPB-UHFFFAOYSA-N -1 0 238.972 -0.525 50 0 BBAARM Cc1nnn(-c2nonc2N)c1C(=O)[O-] ZINC000001102338 180453898 /nfs/dbraw/zinc/45/38/98/180453898.db2.gz PUHAXUPONHAKGH-UHFFFAOYSA-N -1 0 210.153 -0.761 50 0 BBAARM O=C(C[C@@H]1SC(=O)[N-]C1=O)N1CCOCC1 ZINC000001191355 343270333 /nfs/dbraw/zinc/27/03/33/343270333.db2.gz IZFFXRBGTCDXEO-LURJTMIESA-N -1 0 244.272 -0.413 50 0 BBAARM O=C(C[C@H]1SC(=O)[N-]C1=O)N1CCOCC1 ZINC000001191358 343270314 /nfs/dbraw/zinc/27/03/14/343270314.db2.gz IZFFXRBGTCDXEO-ZCFIWIBFSA-N -1 0 244.272 -0.413 50 0 BBAARM Cc1nnc(SCC(N)=O)[n-]c1=O ZINC000001236367 385992397 /nfs/dbraw/zinc/99/23/97/385992397.db2.gz QSWUHRRONLTXIS-UHFFFAOYSA-N -1 0 200.223 -0.537 50 0 BBAARM C[P@](=O)([O-])CCC(=O)Nn1cncn1 ZINC000001287859 191113543 /nfs/dbraw/zinc/11/35/43/191113543.db2.gz IHPDLPXLBQIAPI-UHFFFAOYSA-N -1 0 218.153 -0.362 50 0 BBAARM COC(=O)[C@@H](C)c1c([O-])n(C)c(=O)n(C)c1=O ZINC000001383620 342699359 /nfs/dbraw/zinc/69/93/59/342699359.db2.gz PVXBGKJRSWGOEB-YFKPBYRVSA-N -1 0 242.231 -0.538 50 0 BBAARM COC(=O)[C@H](C)c1c([O-])n(C)c(=O)n(C)c1=O ZINC000001383621 342699310 /nfs/dbraw/zinc/69/93/10/342699310.db2.gz PVXBGKJRSWGOEB-RXMQYKEDSA-N -1 0 242.231 -0.538 50 0 BBAARM Cc1cc(-c2c([O-])n(C)c(=O)n(C)c2=O)n[nH]1 ZINC000001402363 353387059 /nfs/dbraw/zinc/38/70/59/353387059.db2.gz GRCAUCRVAXVVNF-UHFFFAOYSA-N -1 0 236.231 -0.148 50 0 BBAARM Cc1cc(-c2c([O-])n(C)c(=O)n(C)c2=O)on1 ZINC000001402384 177680559 /nfs/dbraw/zinc/68/05/59/177680559.db2.gz PIHMJEBKQGQSJE-UHFFFAOYSA-N -1 0 237.215 -0.247 50 0 BBAARM NC(=O)c1nnsc1NC(=O)C(F)F ZINC000001417063 181313711 /nfs/dbraw/zinc/31/37/11/181313711.db2.gz YEWKBTRPLINLMP-UHFFFAOYSA-N -1 0 222.176 -0.159 50 0 BBAARM [O-]n1cc(C(=S)N2CCOCC2)nn1 ZINC000001417909 346040890 /nfs/dbraw/zinc/04/08/90/346040890.db2.gz REWDUMGABHGPFD-UHFFFAOYSA-N -1 0 214.250 -0.477 50 0 BBAARM Nc1no[n+]([O-])c1C(=O)[N-]c1ccccc1N ZINC000001424246 353707448 /nfs/dbraw/zinc/70/74/48/353707448.db2.gz MQVXKWSEIMWHII-UHFFFAOYSA-N -1 0 235.203 -0.275 50 0 BBAARM Nc1nc2nc(Br)[n-]c2c(=O)[nH]1 ZINC000001511379 355907295 /nfs/dbraw/zinc/90/72/95/355907295.db2.gz CRYCZDRIXVHNQB-UHFFFAOYSA-N -1 0 230.025 -0.009 50 0 in-vitro BBAARM Cn1c([O-])c(O)n(-c2cccnc2)c1=O ZINC000001514641 343270623 /nfs/dbraw/zinc/27/06/23/343270623.db2.gz QCSZIZLRSZLIHK-MRVPVSSYSA-N -1 0 207.189 -0.202 50 0 BBAARM Cn1c([O-])c(O)n(-c2cccnc2)c1=O ZINC000001514644 343270691 /nfs/dbraw/zinc/27/06/91/343270691.db2.gz QCSZIZLRSZLIHK-QMMMGPOBSA-N -1 0 207.189 -0.202 50 0 BBAARM O=C([O-])CCC(=O)N1CCNC(=O)CC1 ZINC000001529146 383901976 /nfs/dbraw/zinc/90/19/76/383901976.db2.gz HPEJKYWQIOKNFI-UHFFFAOYSA-N -1 0 214.221 -0.800 50 0 BBAARM CC(C)(C)OC(=O)N[C@@H](CC(N)=O)C(=O)[O-] ZINC000001529193 166666163 /nfs/dbraw/zinc/66/61/63/166666163.db2.gz FYYSQDHBALBGHX-YFKPBYRVSA-N -1 0 232.236 -0.160 50 0 in-vitro BBAARM CNC(=O)SC[C@H](NC(C)=O)C(=O)[O-] ZINC000001532279 173293799 /nfs/dbraw/zinc/29/37/99/173293799.db2.gz MXRPNYMMDLFYDL-YFKPBYRVSA-N -1 0 220.250 -0.352 50 0 endogenous,in-man BBAARM [NH3+][C@@H](CCOC(=O)CCC(=O)[O-])C(=O)[O-] ZINC000001532858 342702500 /nfs/dbraw/zinc/70/25/00/342702500.db2.gz GNISQJGXJIDKDJ-YFKPBYRVSA-N -1 0 219.193 -0.804 50 0 in-vitro,metabolite BBAARM O=C([O-])C(=O)Nc1cccc(-c2nn[nH]n2)c1 ZINC000001532937 383901477 /nfs/dbraw/zinc/90/14/77/383901477.db2.gz VWQZJJZGISNFOE-UHFFFAOYSA-N -1 0 233.187 -0.110 50 0 in-man BBAARM O=C([O-])[C@H]1CSCN1C(=O)[C@H]1CCC(=O)N1 ZINC000001536869 342702486 /nfs/dbraw/zinc/70/24/86/342702486.db2.gz UUTKICFRNVKFRG-PHDIDXHHSA-N -1 0 244.272 -0.749 50 0 BBAARM O=C([O-])CNC(=O)CNC(=O)c1ccccc1 ZINC000001569716 387509155 /nfs/dbraw/zinc/50/91/55/387509155.db2.gz FWYPSSZPXQVFRB-UHFFFAOYSA-N -1 0 236.227 -0.383 50 0 BBAARM CC(C)(C)OC(=O)NCC(=O)NCC(=O)[O-] ZINC000001576322 342704131 /nfs/dbraw/zinc/70/41/31/342704131.db2.gz HWBAHOVOSOAFLE-UHFFFAOYSA-N -1 0 232.236 -0.288 50 0 BBAARM NNS(=O)(=O)c1cccc(C(=O)[O-])c1 ZINC000001603203 181517934 /nfs/dbraw/zinc/51/79/34/181517934.db2.gz BQHAFKLOEIYFMY-UHFFFAOYSA-N -1 0 216.218 -0.463 50 0 BBAARM COC(=O)C12C3C4C1C1C2C3C41C(=O)[O-] ZINC000001626431 342706275 /nfs/dbraw/zinc/70/62/75/342706275.db2.gz ARRJEFLYRAVFJA-UHFFFAOYSA-N -1 0 206.197 -0.018 50 0 BBAARM CC(C)(C)OC(=O)N[C@@H](CO)C(=O)[O-] ZINC000001640082 166665857 /nfs/dbraw/zinc/66/58/57/166665857.db2.gz FHOAKXBXYSJBGX-YFKPBYRVSA-N -1 0 205.210 -0.043 50 0 BBAARM Cc1ncc(CS(=O)(=O)[O-])c(N)n1 ZINC000001644960 180162728 /nfs/dbraw/zinc/16/27/28/180162728.db2.gz BONBSNIMLNTEIY-UHFFFAOYSA-N -1 0 203.223 -0.245 50 0 BBAARM O=C([O-])c1[nH]c(=O)[nH]c(=O)c1Br ZINC000001666478 355909818 /nfs/dbraw/zinc/90/98/18/355909818.db2.gz YQYHIPBLZSIHDI-UHFFFAOYSA-N -1 0 234.993 -0.476 50 0 in-vitro BBAARM Nc1ccc(S(=O)(=O)NCC(=O)[O-])cc1 ZINC000001670307 342707706 /nfs/dbraw/zinc/70/77/06/342707706.db2.gz BPJUMYMTQYMSFZ-UHFFFAOYSA-N -1 0 230.245 -0.368 50 0 in-vivo BBAARM COc1ncnc2c1ncn2CC(=O)[O-] ZINC000001673598 386381231 /nfs/dbraw/zinc/38/12/31/386381231.db2.gz KXRNTXGADSNVIH-UHFFFAOYSA-N -1 0 208.177 -0.081 50 0 BBAARM CN(CC(=O)[O-])Cc1oc(CO)cc(=O)c1O ZINC000001704749 172616519 /nfs/dbraw/zinc/61/65/19/172616519.db2.gz SBEZLLAIJPHZIH-UHFFFAOYSA-N -1 0 243.215 -0.646 50 0 in-vitro BBAARM O=C(NC[P@](=O)([O-])O)c1cccnc1 ZINC000001710109 182219061 /nfs/dbraw/zinc/21/90/61/182219061.db2.gz VJTVPFYNVMKBDX-UHFFFAOYSA-N -1 0 216.133 -0.053 50 0 in-vitro BBAARM O=C([O-])c1ccc2c(=O)[nH][nH]c(=O)c2c1 ZINC000001748317 342712145 /nfs/dbraw/zinc/71/21/45/342712145.db2.gz FXXJJBDOKNNGQF-UHFFFAOYSA-N -1 0 206.157 -0.085 50 0 BBAARM COC(=O)CCCSc1n[nH]c(=O)[n-]c1=O ZINC000001748584 358421933 /nfs/dbraw/zinc/42/19/33/358421933.db2.gz PBTLFJBEYCUZFB-UHFFFAOYSA-N -1 0 245.260 -0.497 50 0 BBAARM C[C@H](SCc1cc(=O)[nH]c(=O)[nH]1)C(=O)[O-] ZINC000001757922 177027612 /nfs/dbraw/zinc/02/76/12/177027612.db2.gz LMCWOQALKSRDGO-BYPYZUCNSA-N -1 0 230.245 -0.231 50 0 BBAARM Cn1c(=O)c2ccc(C(=O)[O-])cc2c(=O)n1C ZINC000001762468 342712337 /nfs/dbraw/zinc/71/23/37/342712337.db2.gz LEASUUZBOMNQLI-UHFFFAOYSA-N -1 0 234.211 -0.065 50 0 BBAARM Nc1nc(N)nc(C(=O)CCC(=O)[O-])n1 ZINC000001763379 342712248 /nfs/dbraw/zinc/71/22/48/342712248.db2.gz XDGLKUCMBMTZGN-UHFFFAOYSA-N -1 0 211.181 -0.917 50 0 BBAARM O=C([O-])CNC(=O)CNC(=O)c1ccco1 ZINC000001822037 182463184 /nfs/dbraw/zinc/46/31/84/182463184.db2.gz BBDHYMZKWNAQLB-UHFFFAOYSA-N -1 0 226.188 -0.790 50 0 BBAARM CN(C=O)CP(=O)([O-])CN(C)C=O ZINC000001823473 172598266 /nfs/dbraw/zinc/59/82/66/172598266.db2.gz BOIHJBBFUWBEKX-UHFFFAOYSA-N -1 0 208.154 -0.652 50 0 BBAARM COC(=O)c1[nH]c(=O)[n-]c(=O)c1Cl ZINC000001847081 342712914 /nfs/dbraw/zinc/71/29/14/342712914.db2.gz XDXHOMYOYYIQHJ-UHFFFAOYSA-N -1 0 204.569 -0.085 50 0 BBAARM O=C([O-])CNC(=O)CNC(=O)c1cccs1 ZINC000001868173 182463388 /nfs/dbraw/zinc/46/33/88/182463388.db2.gz YLXYYBKPVONZTJ-UHFFFAOYSA-N -1 0 242.256 -0.321 50 0 BBAARM CC(C)(C)OC(=O)N[C@H](CC(N)=O)C(=O)[O-] ZINC000001873108 526488700 /nfs/dbraw/zinc/48/87/00/526488700.db2.gz FYYSQDHBALBGHX-RXMQYKEDSA-N -1 0 232.236 -0.160 50 0 BBAARM O=c1cc(CSc2n[nH]c(=O)[n-]c2=O)[nH][nH]1 ZINC000001916875 384920165 /nfs/dbraw/zinc/92/01/65/384920165.db2.gz QJZQKJBGMPANCU-UHFFFAOYSA-N -1 0 241.232 -0.409 50 0 BBAARM O=C([O-])C[C@@H]1C(=O)NCCN1Cc1cccnc1 ZINC000001926621 383940658 /nfs/dbraw/zinc/94/06/58/383940658.db2.gz BJWIGOXECUMUEU-SNVBAGLBSA-N -1 0 249.270 -0.143 50 0 BBAARM O=C([O-])C[C@H]1C(=O)NCCN1Cc1cccnc1 ZINC000001926623 383941202 /nfs/dbraw/zinc/94/12/02/383941202.db2.gz BJWIGOXECUMUEU-JTQLQIEISA-N -1 0 249.270 -0.143 50 0 BBAARM O=C([O-])C[C@@H]1C(=O)NCCN1Cc1ccccn1 ZINC000001926646 182477612 /nfs/dbraw/zinc/47/76/12/182477612.db2.gz KSJFPZXJBYGPBX-SNVBAGLBSA-N -1 0 249.270 -0.143 50 0 BBAARM O=C([O-])C[C@H]1C(=O)NCCN1Cc1ccccn1 ZINC000001926648 383940903 /nfs/dbraw/zinc/94/09/03/383940903.db2.gz KSJFPZXJBYGPBX-JTQLQIEISA-N -1 0 249.270 -0.143 50 0 BBAARM N[C@H]1C(=O)N2C(C(=O)[O-])=C(Cl)CS[C@@H]12 ZINC000002003375 342714056 /nfs/dbraw/zinc/71/40/56/342714056.db2.gz OQSAFIZCBAZPMY-DZSWIPIPSA-N -1 0 234.664 -0.236 50 0 BBAARM N[C@H]1C(=O)N2C(C(=O)[O-])=C(Cl)CS[C@H]12 ZINC000002003376 342714103 /nfs/dbraw/zinc/71/41/03/342714103.db2.gz OQSAFIZCBAZPMY-BBIVZNJYSA-N -1 0 234.664 -0.236 50 0 BBAARM N[C@@H]1C(=O)N2C(C(=O)[O-])=C(Cl)CS[C@@H]12 ZINC000002003378 342714277 /nfs/dbraw/zinc/71/42/77/342714277.db2.gz OQSAFIZCBAZPMY-CVYQJGLWSA-N -1 0 234.664 -0.236 50 0 BBAARM N[C@@H]1C(=O)N2C(C(=O)[O-])=C(Cl)CS[C@H]12 ZINC000002003379 342714279 /nfs/dbraw/zinc/71/42/79/342714279.db2.gz OQSAFIZCBAZPMY-AWFVSMACSA-N -1 0 234.664 -0.236 50 0 in-vitro BBAARM O=S(=O)([O-])CCCN1CCOCC1 ZINC000002004377 342714064 /nfs/dbraw/zinc/71/40/64/342714064.db2.gz DVLFYONBTKHTER-UHFFFAOYSA-N -1 0 209.267 -0.404 50 0 in-vivo BBAARM CC1=C(C(=O)[O-])N2C(=O)[C@H](N)[C@@H]2SC1 ZINC000002012927 168080601 /nfs/dbraw/zinc/08/06/01/168080601.db2.gz NVIAYEIXYQCDAN-FFWSUHOLSA-N -1 0 214.246 -0.413 50 0 BBAARM CC(C)(CO)[C@@H](O)C(=O)NCCCC(=O)[O-] ZINC000002017228 188097037 /nfs/dbraw/zinc/09/70/37/188097037.db2.gz SBBDHANTMHIRGW-QMMMGPOBSA-N -1 0 233.264 -0.653 50 0 in-man BBAARM CC(C)(CO)[C@H](O)C(=O)NCCCC(=O)[O-] ZINC000002018156 187242194 /nfs/dbraw/zinc/24/21/94/187242194.db2.gz SBBDHANTMHIRGW-MRVPVSSYSA-N -1 0 233.264 -0.653 50 0 BBAARM CC(=O)N[C@@H](CSC(C)=O)C(=O)[O-] ZINC000002019971 342714473 /nfs/dbraw/zinc/71/44/73/342714473.db2.gz HSPYGHDTVQJUDE-LURJTMIESA-N -1 0 205.235 -0.145 50 0 in-man BBAARM C=CC(=O)NC(C)(C)CS(=O)(=O)[O-] ZINC000002020126 322810891 /nfs/dbraw/zinc/81/08/91/322810891.db2.gz XHZPRMZZQOIPDS-UHFFFAOYSA-N -1 0 207.251 -0.045 50 0 endogenous,in-man BBAARM C/C(=C\[C@H]([NH3+])C(=O)[O-])C[P@@](=O)([O-])O ZINC000002022217 383944215 /nfs/dbraw/zinc/94/42/15/383944215.db2.gz BDYHNCZIGYIOGJ-FYTLMZHYSA-N -1 0 209.138 -0.478 50 0 investigational BBAARM NC(=O)C(=O)Nc1ccccc1C(=O)[O-] ZINC000002023959 181212984 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CC1=C(C(=O)[O-])N2C(=O)[C@H](N)[C@H]2SC1 ZINC000002169124 168080343 /nfs/dbraw/zinc/08/03/43/168080343.db2.gz NVIAYEIXYQCDAN-MHTLYPKNSA-N -1 0 214.246 -0.413 50 0 BBAARM CC1=C(C(=O)[O-])N2C(=O)[C@@H](N)[C@@H]2SC1 ZINC000002169125 168080469 /nfs/dbraw/zinc/08/04/69/168080469.db2.gz NVIAYEIXYQCDAN-FBCQKBJTSA-N -1 0 214.246 -0.413 50 0 BBAARM CC1=C(C(=O)[O-])N2C(=O)[C@@H](N)[C@H]2SC1 ZINC000002169127 168080204 /nfs/dbraw/zinc/08/02/04/168080204.db2.gz NVIAYEIXYQCDAN-CLZZGJSISA-N -1 0 214.246 -0.413 50 0 in-vitro BBAARM [NH3+][C@@H](CCCC[P@@](=O)([O-])O)C(=O)[O-] ZINC000002169486 359636966 /nfs/dbraw/zinc/63/69/66/359636966.db2.gz QIOXWRQXHFVNLV-YFKPBYRVSA-N -1 0 211.154 -0.254 50 0 in-vitro BBAARM CN1C(=O)[C@H](CCC(=O)[O-])NC1=S ZINC000002169501 363747159 /nfs/dbraw/zinc/74/71/59/363747159.db2.gz HYVAOARZLXSLLL-BYPYZUCNSA-N -1 0 202.235 -0.434 50 0 BBAARM O=S(=O)([O-])O[C@H]1C=CS(=O)(=O)C1 ZINC000002196622 342716755 /nfs/dbraw/zinc/71/67/55/342716755.db2.gz OAALYYGBRQNLKA-BYPYZUCNSA-N -1 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ZINC000004575281 342749370 /nfs/dbraw/zinc/74/93/70/342749370.db2.gz SSOROUYGIXEUHC-SCSAIBSYSA-N -1 0 200.194 -0.210 50 0 BBAARM C[C@H](C(=O)[O-])N1C(=O)N[C@H]2[C@@H]1N(C)C(=O)N2C ZINC000004593518 343461230 /nfs/dbraw/zinc/46/12/30/343461230.db2.gz RLNSBVREPRFTNC-HSUXUTPPSA-N -1 0 242.235 -0.866 50 0 BBAARM C[C@H](C(=O)[O-])N1C(=O)N[C@H]2[C@H]1N(C)C(=O)N2C ZINC000004593519 368369264 /nfs/dbraw/zinc/36/92/64/368369264.db2.gz RLNSBVREPRFTNC-PBXRRBTRSA-N -1 0 242.235 -0.866 50 0 BBAARM O=C([O-])[C@H](CO)NC(=O)c1ccncc1 ZINC000004611493 182286338 /nfs/dbraw/zinc/28/63/38/182286338.db2.gz ICZGHDVYGKKCCF-ZETCQYMHSA-N -1 0 210.189 -0.743 50 0 BBAARM O=C([O-])[C@@H](CO)NC(=O)c1ccncc1 ZINC000004611494 182323589 /nfs/dbraw/zinc/32/35/89/182323589.db2.gz ICZGHDVYGKKCCF-SSDOTTSWSA-N -1 0 210.189 -0.743 50 0 BBAARM O=C([O-])CCC(=O)NCCCN1CCOCC1 ZINC000004617021 384781866 /nfs/dbraw/zinc/78/18/66/384781866.db2.gz GFXXJTSQQNHFFJ-UHFFFAOYSA-N -1 0 244.291 -0.310 50 0 BBAARM Cn1c2ccccc2n2c1n[n-]c(=O)c2=O ZINC000004629796 343707029 /nfs/dbraw/zinc/70/70/29/343707029.db2.gz LXGOFPCSPUMAAI-UHFFFAOYSA-N -1 0 216.200 -0.126 50 0 BBAARM Cn1c(=O)[nH]c2cc(C(=O)[O-])ccc2c1=O ZINC000004632195 342749705 /nfs/dbraw/zinc/74/97/05/342749705.db2.gz LSSPIOBWQGDZEM-UHFFFAOYSA-N -1 0 220.184 -0.075 50 0 BBAARM C[C@H](Sc1nc(N)cc(=O)[nH]1)C(=O)[O-] ZINC000004637234 177030098 /nfs/dbraw/zinc/03/00/98/177030098.db2.gz UBNNYFRYBPPHFY-VKHMYHEASA-N -1 0 215.234 -0.083 50 0 BBAARM C[C@@H](Sc1nc(N)cc(=O)[nH]1)C(=O)[O-] ZINC000004637235 176010013 /nfs/dbraw/zinc/01/00/13/176010013.db2.gz UBNNYFRYBPPHFY-GSVOUGTGSA-N -1 0 215.234 -0.083 50 0 BBAARM O=C([O-])CN1C(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@H]2C1=O ZINC000004671365 182461466 /nfs/dbraw/zinc/46/14/66/182461466.db2.gz JEHKXTYZFSUTKK-IXROVEORSA-N -1 0 225.200 -0.767 50 0 BBAARM O=C([O-])CN1C(=O)[C@H]2[C@@H]3CC[C@@H](O3)[C@H]2C1=O ZINC000004671366 384075725 /nfs/dbraw/zinc/07/57/25/384075725.db2.gz JEHKXTYZFSUTKK-FCPDCJRLSA-N -1 0 225.200 -0.767 50 0 BBAARM O=CN1CCN(C(=O)CCC(=O)[O-])CC1 ZINC000004704318 182852466 /nfs/dbraw/zinc/85/24/66/182852466.db2.gz NPJBQCCDNOEQAE-UHFFFAOYSA-N -1 0 214.221 -0.848 50 0 BBAARM O=C([O-])Cn1cnc2nc3n(c2c1=O)CCC3 ZINC000004705420 384182387 /nfs/dbraw/zinc/18/23/87/384182387.db2.gz YWEVTPBZORKECQ-UHFFFAOYSA-N -1 0 234.215 -0.376 50 0 BBAARM COC(=O)c1nn2c([n-]1)nc(C)c(C)c2=O ZINC000004732969 344145039 /nfs/dbraw/zinc/14/50/39/344145039.db2.gz IQNZIZYDIYULSG-UHFFFAOYSA-N -1 0 222.204 -0.179 50 0 BBAARM CC(=O)NC[N-]S(=O)(=O)C(F)(F)F ZINC000004743910 384686131 /nfs/dbraw/zinc/68/61/31/384686131.db2.gz MDOTXFWDJXCEEP-UHFFFAOYSA-N -1 0 220.172 -0.481 50 0 BBAARM O=C([O-])COCC(=O)NCc1ccccn1 ZINC000004748290 384080292 /nfs/dbraw/zinc/08/02/92/384080292.db2.gz SVLHUSDNLSDXST-UHFFFAOYSA-N -1 0 224.216 -0.201 50 0 BBAARM CC(=O)NCC(=O)N[C@H](CC(C)C)C(=O)[O-] ZINC000004764503 187644879 /nfs/dbraw/zinc/64/48/79/187644879.db2.gz QXMNNNAFUOZTQZ-MRVPVSSYSA-N -1 0 230.264 -0.262 50 0 BBAARM Cn1c(=O)c2ccccc2n(CC(=O)[O-])c1=O ZINC000004769777 342751788 /nfs/dbraw/zinc/75/17/88/342751788.db2.gz CUELILSJQNHUOS-UHFFFAOYSA-N -1 0 234.211 -0.215 50 0 BBAARM Nc1nonc1NC(=O)CCC(=O)[O-] ZINC000004770450 384901997 /nfs/dbraw/zinc/90/19/97/384901997.db2.gz CWIXTVNHEPWQMH-UHFFFAOYSA-N -1 0 200.154 -0.545 50 0 BBAARM COC(=O)c1[nH]c(=O)[n-]c(=O)c1Br ZINC000004771104 384080337 /nfs/dbraw/zinc/08/03/37/384080337.db2.gz UJCPEPQYSPRWGU-UHFFFAOYSA-N -1 0 249.020 -0.388 50 0 biogenic,in-vitro BBAARM O=C([O-])COCC(=O)NCc1ccco1 ZINC000004784764 182469163 /nfs/dbraw/zinc/46/91/63/182469163.db2.gz VNYRBVRYLGXBIJ-UHFFFAOYSA-N -1 0 213.189 -0.003 50 0 BBAARM O=C([O-])COCC(=O)NC[C@H]1CCCO1 ZINC000004784768 383891385 /nfs/dbraw/zinc/89/13/85/383891385.db2.gz SHIOYHMFKOSXKR-SSDOTTSWSA-N -1 0 217.221 -0.617 50 0 BBAARM O=C([O-])COCC(=O)NC[C@@H]1CCCO1 ZINC000004784770 383893143 /nfs/dbraw/zinc/89/31/43/383893143.db2.gz SHIOYHMFKOSXKR-ZETCQYMHSA-N -1 0 217.221 -0.617 50 0 BBAARM Nc1ncnc2c1ncn2CCC(=O)[O-] ZINC000004822263 384083688 /nfs/dbraw/zinc/08/36/88/384083688.db2.gz QXAYJKFBMWMARF-UHFFFAOYSA-N -1 0 207.193 -0.117 50 0 endogenous,in-man BBAARM O=C([O-])CCn1cc[n+](CCC(=O)[O-])c1 ZINC000004834735 384985776 /nfs/dbraw/zinc/98/57/76/384985776.db2.gz MDQQSNCBEFHICL-UHFFFAOYSA-O -1 0 213.213 -0.275 50 0 BBAARM CC[C@H](C)[C@H](NC(=O)[C@H](C)[NH3+])C(=O)[O-] ZINC000004899420 574412389 /nfs/dbraw/zinc/41/23/89/574412389.db2.gz ZSOICJZJSRWNHX-ACZMJKKPSA-N -1 0 202.254 -0.051 50 0 endogenous,in-vitro BBAARM CC(C)[C@H](NC(=O)[C@@H]1CCC(=O)N1)C(=O)[O-] ZINC000004899453 188253740 /nfs/dbraw/zinc/25/37/40/188253740.db2.gz DTSWLLBBGHRXQH-XPUUQOCRSA-N -1 0 228.248 -0.510 50 0 in-vitro BBAARM CC(=O)N[C@@H](CC[S@](C)=O)C(=O)[O-] ZINC000004899638 188276913 /nfs/dbraw/zinc/27/69/13/188276913.db2.gz NPIMMZJBURSMON-DAZKTRTLSA-N -1 0 207.251 -0.656 50 0 BBAARM CC(=O)N[C@@H](CC[S@@](C)=O)C(=O)[O-] ZINC000004899639 187248100 /nfs/dbraw/zinc/24/81/00/187248100.db2.gz NPIMMZJBURSMON-IYQDAUBNSA-N -1 0 207.251 -0.656 50 0 BBAARM COC[C@H](C)N1C[C@H](C(=O)[O-])CC1=O ZINC000004943312 342754800 /nfs/dbraw/zinc/75/48/00/342754800.db2.gz OMDJRWSVGLMXRI-NKWVEPMBSA-N -1 0 201.222 -0.046 50 0 BBAARM COC[C@@H](C)N1C[C@H](C(=O)[O-])CC1=O ZINC000004943313 174451439 /nfs/dbraw/zinc/45/14/39/174451439.db2.gz OMDJRWSVGLMXRI-RNFRBKRXSA-N -1 0 201.222 -0.046 50 0 BBAARM COC[C@H](C)N1C[C@@H](C(=O)[O-])CC1=O ZINC000004943314 342754705 /nfs/dbraw/zinc/75/47/05/342754705.db2.gz OMDJRWSVGLMXRI-BQBZGAKWSA-N -1 0 201.222 -0.046 50 0 BBAARM COC[C@@H](C)N1C[C@@H](C(=O)[O-])CC1=O ZINC000004943315 174450784 /nfs/dbraw/zinc/45/07/84/174450784.db2.gz OMDJRWSVGLMXRI-RQJHMYQMSA-N -1 0 201.222 -0.046 50 0 BBAARM O=S(=O)([O-])c1ccc(-n2cnnn2)cc1 ZINC000004954360 384294540 /nfs/dbraw/zinc/29/45/40/384294540.db2.gz JETYSPYRZVKTSM-UHFFFAOYSA-N -1 0 226.217 -0.091 50 0 BBAARM Cc1nnc2ccc(NCC(=O)[O-])nn12 ZINC000004992763 384094231 /nfs/dbraw/zinc/09/42/31/384094231.db2.gz NPPHDKAKVLGDMH-UHFFFAOYSA-N -1 0 207.193 -0.071 50 0 BBAARM CS(=O)(=O)N1CCCC[C@@H]1C(=O)[O-] ZINC000004992805 175426781 /nfs/dbraw/zinc/42/67/81/175426781.db2.gz FHJBZSSPDCFJEG-ZCFIWIBFSA-N -1 0 207.251 -0.115 50 0 BBAARM CS(=O)(=O)N1CCCC[C@H]1C(=O)[O-] ZINC000004992806 384092954 /nfs/dbraw/zinc/09/29/54/384092954.db2.gz FHJBZSSPDCFJEG-LURJTMIESA-N -1 0 207.251 -0.115 50 0 BBAARM O=C([O-])[C@H]1CSCN1C(=O)[C@@H]1CCC(=O)N1 ZINC000005133409 342758764 /nfs/dbraw/zinc/75/87/64/342758764.db2.gz UUTKICFRNVKFRG-NTSWFWBYSA-N -1 0 244.272 -0.749 50 0 in-vitro BBAARM O=C([O-])[C@@H]1CSCN1C(=O)[C@H]1CCC(=O)N1 ZINC000005133422 342758885 /nfs/dbraw/zinc/75/88/85/342758885.db2.gz UUTKICFRNVKFRG-RITPCOANSA-N -1 0 244.272 -0.749 50 0 BBAARM CCc1cc(=O)[nH]c(SCC(N)=O)n1 ZINC000005154909 342759082 /nfs/dbraw/zinc/75/90/82/342759082.db2.gz RTIJGQFBEMEDKD-UHFFFAOYSA-N -1 0 213.262 -0.090 50 0 BBAARM O=C([O-])CSCC(=O)N[C@@H]1CCSC1=O ZINC000005191096 384106658 /nfs/dbraw/zinc/10/66/58/384106658.db2.gz QGFORSXNKQLDNO-RXMQYKEDSA-N -1 0 249.313 -0.048 50 0 world BBAARM CO[C@@H]1O[C@H](C(=O)[O-])[C@H]2OC(C)(C)O[C@@H]12 ZINC000005239830 345938113 /nfs/dbraw/zinc/93/81/13/345938113.db2.gz BTFKDZSYIKUCGF-BYPJNBLXSA-N -1 0 218.205 -0.038 50 0 biogenic,in-vitro BBAARM Cc1cc(-c2nn[nH]n2)nc2ncnn21 ZINC000005242230 345953835 /nfs/dbraw/zinc/95/38/35/345953835.db2.gz GNIADRATNSPTMS-UHFFFAOYSA-N -1 0 202.181 -0.387 50 0 BBAARM CNC(=O)Cn1[nH]c(=O)c2ccccc2c1=O ZINC000005263158 173284241 /nfs/dbraw/zinc/28/42/41/173284241.db2.gz QOIOWGQJCXBJGV-UHFFFAOYSA-N -1 0 233.227 -0.564 50 0 BBAARM O=C([O-])COCC(=O)NCc1cccnc1 ZINC000005331413 182468730 /nfs/dbraw/zinc/46/87/30/182468730.db2.gz WYZOZULMZZOXIC-UHFFFAOYSA-N -1 0 224.216 -0.201 50 0 BBAARM COCCOc1ncc(OC)c(=O)[n-]1 ZINC000005350117 342762525 /nfs/dbraw/zinc/76/25/25/342762525.db2.gz KYAPQHSPUXOEHH-UHFFFAOYSA-N -1 0 200.194 -0.196 50 0 BBAARM O=C([O-])CCN1C(=O)CCNC1=S ZINC000005426012 384115689 /nfs/dbraw/zinc/11/56/89/384115689.db2.gz UZZQWOVEHKRAKZ-UHFFFAOYSA-N -1 0 202.235 -0.432 50 0 BBAARM CCCc1c(C(=O)[O-])nnn1-c1nonc1N ZINC000005451354 169560456 /nfs/dbraw/zinc/56/04/56/169560456.db2.gz NTRFOROTAPAYSK-UHFFFAOYSA-N -1 0 238.207 -0.117 50 0 BBAARM NC1=NC(=O)C(CCCC(=O)[O-])C(=O)N1 ZINC000005494316 346618929 /nfs/dbraw/zinc/61/89/29/346618929.db2.gz CMGOKYAGTJNFRH-UHFFFAOYSA-N -1 0 213.193 -0.123 50 0 BBAARM CC1(CCCCC(=O)[O-])C(=O)NC(=N)NC1=O ZINC000005499338 168018302 /nfs/dbraw/zinc/01/83/02/168018302.db2.gz FTJIGSWRCSMBFA-UHFFFAOYSA-N -1 0 241.247 -0.182 50 0 BBAARM COC(=O)c1ccc2c(c1)S(=O)(=O)[N-]C2=O ZINC000005511450 384118581 /nfs/dbraw/zinc/11/85/81/384118581.db2.gz STEQISJLUQULIO-UHFFFAOYSA-N -1 0 241.224 -0.095 50 0 BBAARM NS(=O)(=O)c1ccc(O)c(C(=O)[O-])c1 ZINC000005555515 342765908 /nfs/dbraw/zinc/76/59/08/342765908.db2.gz WKQMYKUTVQZUBG-UHFFFAOYSA-N -1 0 217.202 -0.262 50 0 BBAARM Cc1ccc(N)c(S(=O)(=O)NCC(=O)[O-])c1 ZINC000005613886 178705472 /nfs/dbraw/zinc/70/54/72/178705472.db2.gz UUELBGSVIXIVKL-UHFFFAOYSA-N -1 0 244.272 -0.060 50 0 BBAARM Nc1cc(=O)[nH]c(SCCC(=O)[O-])n1 ZINC000005646639 342767875 /nfs/dbraw/zinc/76/78/75/342767875.db2.gz AVUZNCBNWOIPHH-UHFFFAOYSA-N -1 0 215.234 -0.081 50 0 BBAARM C[C@H](Nc1nc(F)cc(=O)[nH]1)C(=O)[O-] ZINC000005687056 346903903 /nfs/dbraw/zinc/90/39/03/346903903.db2.gz HZMXVWXPJVWMFO-VKHMYHEASA-N -1 0 201.157 -0.206 50 0 BBAARM C[C@@H](Nc1nc(F)cc(=O)[nH]1)C(=O)[O-] ZINC000005687074 346903409 /nfs/dbraw/zinc/90/34/09/346903409.db2.gz HZMXVWXPJVWMFO-GSVOUGTGSA-N -1 0 201.157 -0.206 50 0 BBAARM COC(=O)Cc1cc(=O)n2nc[n-]c2n1 ZINC000005700396 342768424 /nfs/dbraw/zinc/76/84/24/342768424.db2.gz AUUJAKPEEIBYNN-UHFFFAOYSA-N -1 0 208.177 -0.455 50 0 BBAARM O=c1[nH]cc([C@@H](O)C(F)(F)F)c(=O)[nH]1 ZINC000005713097 342768739 /nfs/dbraw/zinc/76/87/39/342768739.db2.gz WCIFXRZYZCFRKK-GSVOUGTGSA-N -1 0 210.111 -0.341 50 0 BBAARM CS(=O)(=O)c1nc(Br)n[n-]1 ZINC000005721278 384127558 /nfs/dbraw/zinc/12/75/58/384127558.db2.gz SKMPKUZJIVVSEJ-UHFFFAOYSA-N -1 0 226.055 -0.029 50 0 BBAARM C[C@@H](SCc1cc(=O)[nH]c(=O)[nH]1)C(=O)[O-] ZINC000005722846 176008672 /nfs/dbraw/zinc/00/86/72/176008672.db2.gz LMCWOQALKSRDGO-SCSAIBSYSA-N -1 0 230.245 -0.231 50 0 BBAARM CC1(C)O[C@H]2O[C@H]([C@H](O)CC(=O)[O-])[C@H](O)[C@H]2O1 ZINC000005727816 342769038 /nfs/dbraw/zinc/76/90/38/342769038.db2.gz SLSDUHPAFIENLP-PMPOVCSBSA-N -1 0 248.231 -0.941 50 0 BBAARM NC1=C2NN(c3ccc(C(=O)[O-])cc3)N=C2NN1 ZINC000005750376 385039875 /nfs/dbraw/zinc/03/98/75/385039875.db2.gz RNHMUSVWLGFNEG-UHFFFAOYSA-N -1 0 246.230 -0.742 50 0 BBAARM O=C([O-])c1nccnc1C(=O)N1CCOCC1 ZINC000005783286 342770117 /nfs/dbraw/zinc/77/01/17/342770117.db2.gz WOWZYGCJBHGTJM-UHFFFAOYSA-N -1 0 237.215 -0.353 50 0 BBAARM CC(=O)NC1=NC(=O)[C@H](CC(=O)[O-])S1 ZINC000005789478 350784783 /nfs/dbraw/zinc/78/47/83/350784783.db2.gz HAAKYQNTHDBOOG-BYPYZUCNSA-N -1 0 216.218 -0.405 50 0 BBAARM CC(=O)NC1=NC(=O)[C@@H](CC(=O)[O-])S1 ZINC000005789479 188103160 /nfs/dbraw/zinc/10/31/60/188103160.db2.gz HAAKYQNTHDBOOG-SCSAIBSYSA-N -1 0 216.218 -0.405 50 0 BBAARM [NH3+][C@H](CS(=O)(=O)c1ccccc1)C(=O)[O-] ZINC000005874054 346629882 /nfs/dbraw/zinc/62/98/82/346629882.db2.gz RTTOJANJXXPQPB-MRVPVSSYSA-N -1 0 229.257 -0.128 50 0 BBAARM CN1CCN(NC(=O)CCC(=O)[O-])CC1 ZINC000005879273 173091223 /nfs/dbraw/zinc/09/12/23/173091223.db2.gz ZVFZPASIHRUCFZ-UHFFFAOYSA-N -1 0 215.253 -0.870 50 0 BBAARM O=C([O-])c1nc2nc3c(c(=O)n2[nH]1)CCC3 ZINC000006073484 187302019 /nfs/dbraw/zinc/30/20/19/187302019.db2.gz YFPYNCCLYLTRKN-UHFFFAOYSA-N -1 0 220.188 -0.396 50 0 BBAARM Cn1c(=O)c2cc(C(=O)[O-])cnc2n(C)c1=O ZINC000006219329 180610871 /nfs/dbraw/zinc/61/08/71/180610871.db2.gz TVZPDXJELGFBAP-UHFFFAOYSA-N -1 0 235.199 -0.670 50 0 BBAARM CNC(=O)SC[C@@H](NC(C)=O)C(=O)[O-] ZINC000006363377 173293689 /nfs/dbraw/zinc/29/36/89/173293689.db2.gz MXRPNYMMDLFYDL-RXMQYKEDSA-N -1 0 220.250 -0.352 50 0 in-vitro BBAARM Nc1ccc2[nH]c([C@H](O)[C@H](O)C(=O)[O-])nc2c1 ZINC000006445419 187248601 /nfs/dbraw/zinc/24/86/01/187248601.db2.gz VLXPOBODXRBVJF-SFYZADRCSA-N -1 0 237.215 -0.376 50 0 BBAARM Nc1ccc2[nH]c([C@@H](O)[C@@H](O)C(=O)[O-])nc2c1 ZINC000006445426 188278253 /nfs/dbraw/zinc/27/82/53/188278253.db2.gz VLXPOBODXRBVJF-JGVFFNPUSA-N -1 0 237.215 -0.376 50 0 BBAARM O=c1[nH]ncc(N2CCOCC2)c1[S-] ZINC000006493862 132318279 /nfs/dbraw/zinc/31/82/79/132318279.db2.gz IMDSBVBPWWUMSC-UHFFFAOYSA-N -1 0 213.262 -0.105 50 0 BBAARM Cc1nonc1-c1nnc(-c2nonc2N)[n-]1 ZINC000006499396 359699959 /nfs/dbraw/zinc/69/99/59/359699959.db2.gz ZQZQNNAHUAEZSY-UHFFFAOYSA-N -1 0 234.179 -0.205 50 0 BBAARM Nc1nnc2sc(=S)[n-]n2c1=O ZINC000006505181 388016194 /nfs/dbraw/zinc/01/61/94/388016194.db2.gz XPTVTAAIYJEHTK-UHFFFAOYSA-N -1 0 201.236 -0.583 50 0 BBAARM O=C([O-])CNC(=O)c1ccc(CO)cc1 ZINC000006550217 387189278 /nfs/dbraw/zinc/18/92/78/387189278.db2.gz PUGNMJQWASGYRI-UHFFFAOYSA-N -1 0 209.201 -0.007 50 0 BBAARM CN(CC(=O)[O-])S(=O)(=O)c1c[nH]cn1 ZINC000006564865 342779379 /nfs/dbraw/zinc/77/93/79/342779379.db2.gz LVBYKMXLPBIDSP-UHFFFAOYSA-N -1 0 219.222 -0.885 50 0 BBAARM Cc1nnc2[nH]c(C)c(CC(=O)[O-])c(=O)n12 ZINC000006678072 342780897 /nfs/dbraw/zinc/78/08/97/342780897.db2.gz GLFFVDKRQIEDRA-UHFFFAOYSA-N -1 0 222.204 -0.338 50 0 BBAARM Nc1ccccc1S(=O)(=O)NCC(=O)[O-] ZINC000006743208 342781947 /nfs/dbraw/zinc/78/19/47/342781947.db2.gz IZLPYODSMNDHHP-UHFFFAOYSA-N -1 0 230.245 -0.368 50 0 BBAARM COC(=O)c1ncn(CC(C)=O)c1C(=O)[O-] ZINC000006751092 342782234 /nfs/dbraw/zinc/78/22/34/342782234.db2.gz ZJTIALYNDQDPTI-UHFFFAOYSA-N -1 0 226.188 -0.043 50 0 BBAARM O=C([O-])[C@H]1CC=CC[C@H]1C(=O)Nc1nn[nH]n1 ZINC000006760909 349837871 /nfs/dbraw/zinc/83/78/71/349837871.db2.gz BBRXCUWGTYJSEL-RITPCOANSA-N -1 0 237.219 -0.195 50 0 BBAARM O=C([O-])[C@H]1CC=CC[C@@H]1C(=O)Nc1nn[nH]n1 ZINC000006760910 360749041 /nfs/dbraw/zinc/74/90/41/360749041.db2.gz BBRXCUWGTYJSEL-WDSKDSINSA-N -1 0 237.219 -0.195 50 0 BBAARM O=C([O-])[C@@H]1CC=CC[C@H]1C(=O)Nc1nn[nH]n1 ZINC000006760911 360749099 /nfs/dbraw/zinc/74/90/99/360749099.db2.gz BBRXCUWGTYJSEL-PHDIDXHHSA-N -1 0 237.219 -0.195 50 0 BBAARM O=C([O-])[C@@H]1CC=CC[C@@H]1C(=O)Nc1nn[nH]n1 ZINC000006760912 385832714 /nfs/dbraw/zinc/83/27/14/385832714.db2.gz BBRXCUWGTYJSEL-NTSWFWBYSA-N -1 0 237.219 -0.195 50 0 BBAARM Cc1cc(C(=O)[O-])nc2c1c(=O)n(C)c(=O)n2C ZINC000006769690 342782928 /nfs/dbraw/zinc/78/29/28/342782928.db2.gz ZOFPNKZTTZUGGC-UHFFFAOYSA-N -1 0 249.226 -0.361 50 0 BBAARM Cc1cc(C(=O)[O-])c2c(=O)n(C)c(=O)n(C)c2n1 ZINC000006769861 384166431 /nfs/dbraw/zinc/16/64/31/384166431.db2.gz ZFHOFJHYBJDXJG-UHFFFAOYSA-N -1 0 249.226 -0.361 50 0 BBAARM Cc1nn(C)cc1/C=C1/NC(=O)[N-]C1=O ZINC000006921409 180364817 /nfs/dbraw/zinc/36/48/17/180364817.db2.gz GLNGBWUPPSZKJW-XVNBXDOJSA-N -1 0 206.205 -0.091 50 0 BBAARM Cc1c(/C=C2/NC(=O)[N-]C2=O)cnn1C ZINC000006921736 361138406 /nfs/dbraw/zinc/13/84/06/361138406.db2.gz XNPMFCCXMOSTCE-XVNBXDOJSA-N -1 0 206.205 -0.091 50 0 BBAARM CNS(=O)(=O)c1cc(C(=O)[O-])n(C)c1 ZINC000007978596 384188572 /nfs/dbraw/zinc/18/85/72/384188572.db2.gz JHLFPAOYEMGHPP-UHFFFAOYSA-N -1 0 218.234 -0.369 50 0 BBAARM O=C([O-])Cn1c(=O)[nH]c(=O)c2ccccc21 ZINC000007989005 384189450 /nfs/dbraw/zinc/18/94/50/384189450.db2.gz MLQXNJCIGWKSPF-UHFFFAOYSA-N -1 0 220.184 -0.226 50 0 BBAARM Cn1cc(S(N)(=O)=O)cc1C(=O)[O-] ZINC000008037239 342795665 /nfs/dbraw/zinc/79/56/65/342795665.db2.gz NIXPJSDXYCVAQD-UHFFFAOYSA-N -1 0 204.207 -0.629 50 0 BBAARM CCS(=O)(=O)N1CCC[C@@H]1C(=O)[O-] ZINC000008346058 342798457 /nfs/dbraw/zinc/79/84/57/342798457.db2.gz GGJDUYLRCTXJAW-ZCFIWIBFSA-N -1 0 207.251 -0.115 50 0 BBAARM CCS(=O)(=O)N1CCC[C@H]1C(=O)[O-] ZINC000008346059 342798590 /nfs/dbraw/zinc/79/85/90/342798590.db2.gz GGJDUYLRCTXJAW-LURJTMIESA-N -1 0 207.251 -0.115 50 0 BBAARM Cc1nc2[nH]cnn2c(=O)c1NS(C)(=O)=O ZINC000008575829 180116013 /nfs/dbraw/zinc/11/60/13/180116013.db2.gz UDWXYXQXJKJTOZ-UHFFFAOYSA-N -1 0 243.248 -0.490 50 0 BBAARM COC(=O)Cc1cc(=O)n2nc(C)[n-]c2n1 ZINC000008602318 384205230 /nfs/dbraw/zinc/20/52/30/384205230.db2.gz JTCDEEYZJNCYAL-UHFFFAOYSA-N -1 0 222.204 -0.146 50 0 BBAARM Nc1nc(SCC(=O)[O-])[nH]c(=O)c1N ZINC000008602478 384205477 /nfs/dbraw/zinc/20/54/77/384205477.db2.gz ZAGRWEOGHJROGH-UHFFFAOYSA-N -1 0 216.222 -0.477 50 0 in-vitro BBAARM Cn1c(=O)c(C(=O)[O-])nn(-c2ccccc2)c1=O ZINC000008609359 372800675 /nfs/dbraw/zinc/80/06/75/372800675.db2.gz DYFOVLLHVVYPFR-UHFFFAOYSA-N -1 0 247.210 -0.371 50 0 BBAARM CCOC(=O)CCc1n[nH]c(=O)[n-]c1=O ZINC000008628959 170212580 /nfs/dbraw/zinc/21/25/80/170212580.db2.gz ZOQNOENAESEUEA-UHFFFAOYSA-N -1 0 213.193 -0.222 50 0 biogenic,in-vitro BBAARM CCOC(=O)CCNc1n[nH]c(=O)[n-]c1=O ZINC000008653863 170209803 /nfs/dbraw/zinc/20/98/03/170209803.db2.gz HQSMCVXDEHLAGM-UHFFFAOYSA-N -1 0 228.208 -0.352 50 0 BBAARM CCCn1c2[nH]cc(O)c2c(=O)[nH]c1=O ZINC000008705279 372859141 /nfs/dbraw/zinc/85/91/41/372859141.db2.gz VNMZHVICYYSABB-UHFFFAOYSA-N -1 0 209.205 -0.445 50 0 BBAARM Cc1[n-]n(C(N)=S)c(=O)c1CCO ZINC000008729716 177531540 /nfs/dbraw/zinc/53/15/40/177531540.db2.gz DRKWENSNGWTOBC-UHFFFAOYSA-N -1 0 201.251 -0.889 50 0 BBAARM CCOC(=O)[C@H](CC(=O)[O-])OC(C)=O ZINC000008729807 170270347 /nfs/dbraw/zinc/27/03/47/170270347.db2.gz LEYRJIGDJYRCMY-LURJTMIESA-N -1 0 204.178 -0.044 50 0 BBAARM CNS(=O)(=O)c1ccc(C(=O)[O-])o1 ZINC000008731896 384215017 /nfs/dbraw/zinc/21/50/17/384215017.db2.gz KZPZTIAMDLGCSJ-UHFFFAOYSA-N -1 0 205.191 -0.114 50 0 BBAARM Cn1c(=O)[nH]c(=O)c2cc(C(=O)[O-])cnc21 ZINC000008754385 342804278 /nfs/dbraw/zinc/80/42/78/342804278.db2.gz PCYVJFDNRGIOSC-UHFFFAOYSA-N -1 0 221.172 -0.680 50 0 BBAARM CCn1c(=O)[nH]c(=O)c2cc(C(=O)[O-])cnc21 ZINC000008754431 172131716 /nfs/dbraw/zinc/13/17/16/172131716.db2.gz TZNKQRKDUNDNFN-UHFFFAOYSA-N -1 0 235.199 -0.197 50 0 BBAARM Cn1c2ccc(C(=O)[O-])cc2c(=O)n(C)c1=O ZINC000008816472 384220358 /nfs/dbraw/zinc/22/03/58/384220358.db2.gz SPMMIFVPMFJAJJ-UHFFFAOYSA-N -1 0 234.211 -0.065 50 0 BBAARM O=c1ccc(=O)n(CN2CCOCC2)[n-]1 ZINC000008826645 342805291 /nfs/dbraw/zinc/80/52/91/342805291.db2.gz RRRYSYOJQSAPSX-UHFFFAOYSA-N -1 0 211.221 -0.761 50 0 BBAARM Nc1cc(=O)[nH]c(SCC(=O)[O-])n1 ZINC000008846310 342805115 /nfs/dbraw/zinc/80/51/15/342805115.db2.gz JIGSQJLRVOGEGH-UHFFFAOYSA-N -1 0 201.207 -0.059 50 0 BBAARM Cc1nn2c([n-]1)nc(C)c(CCO)c2=O ZINC000008914725 180060736 /nfs/dbraw/zinc/06/07/36/180060736.db2.gz SGNOWMVAGNESHR-UHFFFAOYSA-N -1 0 208.221 -0.431 50 0 BBAARM O=C1[N-]C(=O)N(c2ccc3c(c2)OCO3)C1=O ZINC000008983594 182791680 /nfs/dbraw/zinc/79/16/80/182791680.db2.gz SQBBGMCJXAASII-UHFFFAOYSA-N -1 0 234.167 -0.002 50 0 BBAARM CC(C)N1C(=O)NC(=O)[C@H]1CC(=O)[O-] ZINC000009049665 188104048 /nfs/dbraw/zinc/10/40/48/188104048.db2.gz CLXSRLIXGDEGAQ-RXMQYKEDSA-N -1 0 200.194 -0.210 50 0 BBAARM CC(C)N1C(=O)NC(=O)[C@@H]1CC(=O)[O-] ZINC000009049671 342807648 /nfs/dbraw/zinc/80/76/48/342807648.db2.gz CLXSRLIXGDEGAQ-YFKPBYRVSA-N -1 0 200.194 -0.210 50 0 BBAARM COCCCn1c(=O)[nH]c([O-])c(C(C)=O)c1=O ZINC000009190225 174266641 /nfs/dbraw/zinc/26/66/41/174266641.db2.gz YHNMMFSPCPENLR-UHFFFAOYSA-N -1 0 242.231 -0.519 50 0 BBAARM COCCCn1c([O-])cc(=O)[nH]c1=O ZINC000009190226 174266694 /nfs/dbraw/zinc/26/66/94/174266694.db2.gz DAHVIUSLDDXTHB-UHFFFAOYSA-N -1 0 200.194 -0.721 50 0 BBAARM Cn1ncc2c1ncn(CCC(=O)[O-])c2=O ZINC000009256667 384240782 /nfs/dbraw/zinc/24/07/82/384240782.db2.gz JTHJOYJSCZWPGS-UHFFFAOYSA-N -1 0 222.204 -0.395 50 0 BBAARM O=C([O-])CSc1nc2c(nc[nH]c2=O)[nH]1 ZINC000009354464 384245310 /nfs/dbraw/zinc/24/53/10/384245310.db2.gz AVYNRDYUSMADRZ-UHFFFAOYSA-N -1 0 226.217 -0.177 50 0 biogenic,in-vitro BBAARM O=C([O-])Cn1nnn(-c2cccs2)c1=O ZINC000009428862 182498383 /nfs/dbraw/zinc/49/83/83/182498383.db2.gz ABIDPTALFVHCQR-UHFFFAOYSA-N -1 0 226.217 -0.425 50 0 BBAARM Cn1cc(/C=C/C(=O)[O-])c(=O)n(C)c1=O ZINC000009428918 342815348 /nfs/dbraw/zinc/81/53/48/342815348.db2.gz BXDMLLVPFRNSLE-ONEGZZNKSA-N -1 0 210.189 -0.818 50 0 BBAARM O=C([O-])c1ccc2[nH]c(=O)c(=O)[nH]c2c1 ZINC000009439636 342815681 /nfs/dbraw/zinc/81/56/81/342815681.db2.gz YGJDUUUPLPMKSN-UHFFFAOYSA-N -1 0 206.157 -0.085 50 0 BBAARM Cc1cc(C)nc(-n2[n-]c(=O)ccc2=O)n1 ZINC000009485243 342817977 /nfs/dbraw/zinc/81/79/77/342817977.db2.gz AJLYDPCVHJTOJO-UHFFFAOYSA-N -1 0 218.216 -0.067 50 0 BBAARM Nc1cc(-n2cnnn2)ccc1C(=O)[O-] ZINC000010336533 342835642 /nfs/dbraw/zinc/83/56/42/342835642.db2.gz YIJKTLBTUJWQNW-UHFFFAOYSA-N -1 0 205.177 -0.057 50 0 BBAARM O=S1(=O)CC[C@@H](NC(=S)[S-])C1 ZINC000011535936 342841276 /nfs/dbraw/zinc/84/12/76/342841276.db2.gz UEKOYEYXLALUCZ-SCSAIBSYSA-N -1 0 211.333 -0.022 50 0 BBAARM O=S1(=O)CC[C@H](NC(=S)[S-])C1 ZINC000011535937 342841280 /nfs/dbraw/zinc/84/12/80/342841280.db2.gz UEKOYEYXLALUCZ-BYPYZUCNSA-N -1 0 211.333 -0.022 50 0 BBAARM Cc1cc(C(=O)[O-])c2c(=O)[nH]c(=O)n(C)c2n1 ZINC000011567454 384290527 /nfs/dbraw/zinc/29/05/27/384290527.db2.gz WQZIGTKHOYFYRF-UHFFFAOYSA-N -1 0 235.199 -0.372 50 0 BBAARM O=C([O-])c1ccc(S(=O)(=O)NCCO)cc1 ZINC000011691583 342842502 /nfs/dbraw/zinc/84/25/02/342842502.db2.gz BEOGHUMRMQJDCR-UHFFFAOYSA-N -1 0 245.256 -0.345 50 0 BBAARM Cc1c(C)[n+]([O-])cn1[C@@H](CCC(N)=O)C(=O)[O-] ZINC000011764898 342843333 /nfs/dbraw/zinc/84/33/33/342843333.db2.gz JWUWLMPKIWTYMC-QMMMGPOBSA-N -1 0 241.247 -0.370 50 0 BBAARM Cc1c(C)[n+]([O-])cn1[C@@H](CC(N)=O)C(=O)[O-] ZINC000011764911 177574809 /nfs/dbraw/zinc/57/48/09/177574809.db2.gz HNBNYAFIWDRPTD-ZETCQYMHSA-N -1 0 227.220 -0.761 50 0 BBAARM O=S1(=O)C[C@@H]2[N-]C(=S)S[C@@H]2C1 ZINC000011768521 182914741 /nfs/dbraw/zinc/91/47/41/182914741.db2.gz HQOFSAQOYHIVLO-IUYQGCFVSA-N -1 0 209.317 -0.227 50 0 BBAARM CN1CCN(c2ccc(C(=O)[O-])nn2)CC1 ZINC000011850592 132320779 /nfs/dbraw/zinc/32/07/79/132320779.db2.gz LXAHUBJBPCRMHQ-UHFFFAOYSA-N -1 0 222.248 -0.073 50 0 BBAARM CN(C)S(=O)(=O)N1CCC[C@@H](C(=O)[O-])C1 ZINC000011891474 342844363 /nfs/dbraw/zinc/84/43/63/342844363.db2.gz ZVVDFRDSNBLLIF-SSDOTTSWSA-N -1 0 236.293 -0.411 50 0 BBAARM CN(C)S(=O)(=O)N1CCC[C@H](C(=O)[O-])C1 ZINC000011891478 342844358 /nfs/dbraw/zinc/84/43/58/342844358.db2.gz ZVVDFRDSNBLLIF-ZETCQYMHSA-N -1 0 236.293 -0.411 50 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